REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-JUN-08 3DCL COMPND TM1086; COMPND 3 CHAIN: A, B, C, D, E; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA; SOURCE 3 ORGANISM_TAXID: 2336; SOURCE 4 GENE: TM_1086; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21-CODONPLUS(DE3)-RP; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR M.CHRUSZCZ,E.EVDOKIMOVA,M.KUDRITSKA,A.SAVCHENKO,A.EDWARDS, AUTHOR 2 A.JOACHIMIAK,W.MINOR,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 22 8 HET MSE A 68 8 HET MSE A 79 8 HET MSE A 91 8 HET MSE A 125 8 HET MSE A 150 8 HET MSE A 181 8 HET MSE A 182 8 HET MSE A 199 8 HET MSE A 259 8 HET MSE B 1 8 HET MSE B 22 8 HET MSE B 68 8 HET MSE B 79 8 HET MSE B 91 8 HET MSE B 125 8 HET MSE B 150 8 HET MSE B 181 8 HET MSE B 182 8 HET MSE B 199 8 HET MSE B 259 8 HET MSE C 1 8 HET MSE C 22 8 HET MSE C 68 8 HET MSE C 79 8 HET MSE C 91 8 HET MSE C 125 8 HET MSE C 150 8 HET MSE C 181 8 HET MSE C 182 8 HET MSE C 199 8 HET MSE C 259 8 HET MSE D 1 8 HET MSE D 22 8 HET MSE D 68 8 HET MSE D 79 8 HET MSE D 91 8 HET MSE D 125 8 HET MSE D 150 8 HET MSE D 181 8 HET MSE D 182 8 HET MSE D 199 8 HET MSE D 259 8 HET MSE E 1 8 HET MSE E 22 8 HET MSE E 68 8 HET MSE E 79 8 HET MSE E 91 8 HET MSE E 125 8 HET MSE E 150 8 HET MSE E 181 8 HET MSE E 182 8 HET MSE E 199 8 HET MSE E 259 8 HET SO4 A 283 5 HET SO4 A 284 5 HET SO4 A 285 5 HET CL A 286 1 HET CL A 287 1 HET CL A 288 1 HET K A 289 1 HET SO4 B 283 5 HET SO4 B 284 5 HET SO4 B 285 5 HET SO4 B 286 5 HET CL B 287 1 HET CL B 288 1 HET K B 289 1 HET SO4 C 283 5 HET SO4 C 284 5 HET CL C 285 1 HET CL C 286 1 HET CL C 287 1 HET K C 288 1 HET SO4 D 283 5 HET SO4 D 284 5 HET SO4 D 285 5 HET CL D 286 1 HET CL D 287 1 HET K D 288 1 HET SO4 E 283 5 HET SO4 E 284 5 HET CL E 285 1 HET CL E 286 1 HET K E 287 1 SITE 1 AC1 3 SER A 92 GLY A 93 LYS A 96 SITE 1 AC2 3 SER B 92 GLY B 93 LYS B 96 SITE 1 AC3 4 ARG B 10 LYS B 133 HOH B 370 TYR C 45 SITE 1 AC4 2 SER C 92 GLY C 93 SITE 1 AC5 4 SER D 92 GLY D 93 LYS D 96 HOH D 410 SITE 1 AC6 3 LYS D 176 GLU D 269 GLU D 270 SITE 1 AC7 4 SER E 92 GLY E 93 LYS E 96 HOH E 420 SITE 1 AC8 3 LYS A 176 GLU A 269 GLU A 270 SITE 1 AC9 4 ARG B 2 HOH B 410 ARG D 273 HOH D 365 SITE 1 BC1 4 LYS C 48 HIS C 115 HOH C 299 HOH C 355 SITE 1 BC2 4 LYS E 48 HIS E 115 HOH E 310 HOH E 369 SITE 1 BC3 2 HIS D 180 HOH D 304 SITE 1 BC4 4 LYS D 48 HIS D 115 HOH D 330 HOH D 357 SITE 1 BC5 3 HIS C 144 PRO C 145 ASP C 146 SITE 1 BC6 3 HIS B 180 HOH B 393 HIS E 180 SITE 1 BC7 2 HIS A 180 HOH A 341 SITE 1 BC8 4 LYS B 48 HIS B 115 HOH B 323 HOH B 389 SITE 1 BC9 2 HIS C 180 HOH C 301 SITE 1 CC1 4 LYS A 48 HIS A 115 HOH A 378 HOH A 406 SITE 1 CC2 3 ASN E 4 HOH E 363 HOH E 382 SITE 1 CC3 3 HIS A 144 ASP A 146 LYS A 265 SITE 1 CC4 6 GLY E 41 GLY E 42 THR E 44 GLU E 62 SITE 1 CC5 6 GLY A 41 GLY A 42 THR A 44 GLU A 62 SITE 1 CC6 6 GLY C 41 GLY C 42 THR C 44 GLU C 62 SITE 1 CC7 6 GLY D 41 GLY D 42 THR D 44 GLU D 62 SITE 1 CC8 6 GLY B 41 GLY B 42 THR B 44 GLU B 62 >GLY.A -1 -14.51 44.22 36.86 -14.55 43.70 36.24 -14.53 43.96 36.55 1 0 16.78 -999 ? CL CL A 288 >HIS.A 0 -18.10 48.18 34.41 -18.76 50.03 33.66 -18.43 49.11 34.03 3 0 16.65 -999 ? CL CL A 288 >MET?A 1 -14.59 47.85 31.28 -12.21 46.25 28.83 -13.40 47.05 30.05 2 0 9.87 -999 ? CL CL A 288 >ARG.A 2 -13.68 54.31 34.31 -11.94 56.56 33.05 -12.81 55.44 33.68 2 0 12.09 -999 ? CL CL A 288 >THR.A 3 -16.52 53.08 28.55 -17.76 51.41 27.95 -17.14 52.24 28.25 2 0 13.69 -999 ? CL CL A 288 >ASN~A 4 -17.39 57.23 26.19 -17.44 56.39 24.23 -17.42 56.81 25.21 2 0 14.23 -999 ? CL CL A 288 >LYS~A 5 -21.35 54.46 26.83 -23.41 49.29 29.63 -22.38 51.87 28.23 2 0 19.65 -999 ? CL CL A 288 >ASP~A 6 -23.39 57.68 29.80 -23.76 55.99 31.09 -23.58 56.83 30.44 2 0 19.11 -999 ? CL CL B 288 >ARG~A 7 -18.83 61.57 26.68 -18.05 64.11 25.06 -18.44 62.84 25.87 2 0 18.16 -999 ? K K B 289 >LEU~A 8 -23.15 56.08 22.87 -21.13 55.10 22.81 -22.14 55.59 22.84 3 0 15.72 -999 ? K K B 289 >VAL.A 9 -26.10 58.67 20.54 -26.31 60.56 19.49 -26.20 59.62 20.01 3 0 9.46 -999 ? K K B 289 >ARG.A 10 -31.05 53.24 21.19 -30.15 53.99 24.04 -30.60 53.61 22.62 2 0 13.37 -999 ? K K B 289 >ILE^A 11 -29.69 57.84 15.63 -29.12 58.48 14.41 -29.41 58.16 15.02 3 0 6.77 -999 ? K K B 289 >SER^A 12 -33.20 55.41 14.01 -34.40 57.27 13.18 -33.80 56.34 13.59 2 0 6.79 -999 ? K K B 289 >VAL^A 13 -31.61 53.71 10.99 -29.49 53.39 10.67 -30.55 53.55 10.83 3 0 11.40 -999 ? K K B 289 >VAL^A 14 -34.13 52.62 8.35 -35.41 53.95 7.07 -34.77 53.29 7.71 3 0 12.93 -999 ? K K B 289 >GLY^A 15 -34.16 50.14 5.51 -34.86 50.08 6.00 -34.51 50.11 5.75 1 0 12.69 -999 ? O3 SO4 A 283 >GLU^A 16 -36.20 48.24 1.50 -37.25 49.02 -0.14 -36.73 48.63 0.68 2 0 8.76 -999 ? O3 SO4 D 283 >ILE^A 17 -36.94 42.60 3.69 -37.40 41.41 4.39 -37.17 42.01 4.04 3 0 8.44 -999 ? K K A 289 >ALA.A 18 -33.78 43.27 0.27 -32.18 43.33 0.28 -32.98 43.30 0.28 2 0 7.54 -999 ? K K A 289 >PRO.A 19 -34.10 42.74 -4.07 -34.51 41.55 -2.19 -34.30 42.15 -3.13 3 0 9.43 -999 ? K K A 289 >ALA.A 20 -32.42 37.97 -3.43 -32.87 36.55 -3.82 -32.64 37.26 -3.62 2 0 7.85 -999 ? K K A 289 >LYS.A 21 -29.88 39.55 -5.76 -29.03 45.20 -2.87 -29.46 42.38 -4.32 2 0 10.74 -999 ? K K A 289 >MET?A 22 -28.10 38.10 -8.74 -29.49 34.08 -8.82 -28.80 36.09 -8.78 2 0 12.82 -999 ? K K A 289 >ARG.A 23 -24.65 43.06 -10.15 -21.83 44.17 -10.65 -23.24 43.61 -10.40 2 0 16.05 -999 ? O1 SO4 D 283 >SER.A 24 -25.87 36.77 -13.53 -24.32 35.42 -14.87 -25.09 36.09 -14.20 2 0 19.59 -999 ? K K A 289 >PRO.A 25 -27.58 33.40 -15.67 -27.15 33.95 -13.51 -27.37 33.68 -14.59 3 0 18.79 -999 ? K K A 289 >TYR.A 26 -23.44 31.15 -15.42 -24.58 29.63 -17.51 -24.01 30.39 -16.46 3 0 22.11 -999 ? K K A 289 >SER^A 27 -21.10 32.43 -10.25 -22.69 32.38 -8.40 -21.90 32.41 -9.33 2 0 15.05 -999 ? K K A 289 >VAL^A 28 -17.49 32.06 -11.47 -16.72 33.18 -13.17 -17.10 32.63 -12.32 3 0 21.29 -999 ? K K A 289 >THR.A 29 -15.23 29.76 -9.47 -15.74 27.70 -10.05 -15.48 28.73 -9.76 2 0 22.13 -999 ? K K A 289 >THR.A 30 -11.52 29.97 -8.62 -11.45 29.40 -6.53 -11.49 29.68 -7.58 2 0 19.49 -999 ? CL CL A 286 >GLU.A 31 -10.95 25.04 -9.94 -11.43 25.99 -8.10 -11.19 25.52 -9.02 2 0 22.06 -999 ? CL CL A 286 >GLY.A 32 -12.70 29.38 -13.95 -13.04 28.72 -13.64 -12.87 29.05 -13.80 1 0 25.74 -999 ? CL CL A 286 >THR.A 33 -15.85 27.31 -14.12 -15.30 25.48 -13.06 -15.58 26.39 -13.59 2 0 25.30 -999 ? K K A 289 >VAL^A 34 -19.46 28.46 -13.71 -19.98 29.15 -15.71 -19.72 28.80 -14.71 3 0 22.77 -999 ? K K A 289 >ARG^A 35 -20.00 25.87 -8.32 -20.94 25.24 -5.43 -20.47 25.55 -6.88 2 0 17.57 -999 ? K K A 289 >VAL.A 36 -25.76 28.17 -10.89 -27.24 28.34 -12.44 -26.50 28.25 -11.67 3 0 18.01 -999 ? K K A 289 >ILE.A 37 -25.16 28.18 -6.32 -23.78 27.74 -6.13 -24.47 27.96 -6.23 3 0 14.59 -999 ? K K A 289 >PRO.A 38 -29.44 29.14 -4.04 -27.96 30.46 -5.08 -28.70 29.80 -4.56 3 0 10.96 -999 ? K K A 289 >VAL.A 39 -26.29 34.14 -3.64 -25.14 34.94 -5.37 -25.72 34.54 -4.51 3 0 9.75 -999 ? K K A 289 >LEU.A 40 -25.81 38.24 -1.24 -25.42 39.97 -2.49 -25.62 39.11 -1.86 3 0 7.74 -999 ? K K A 289 >GLY.A 41 -29.98 39.17 -0.30 -29.89 38.40 -0.05 -29.93 38.78 -0.18 1 0 -4.65 -999 ? K K A 289s >GLY.A 42 -33.49 38.12 0.61 -32.96 38.29 1.17 -33.22 38.20 0.89 1 0 -4.46 -999 ? K K A 289s >ILE^A 43 -36.45 36.09 3.90 -37.47 36.54 4.22 -36.96 36.31 4.06 3 0 6.47 -999 ? K K A 289 >THR^A 44 -32.78 33.04 3.67 -30.73 32.94 3.07 -31.76 32.99 3.37 2 0 -3.92 -999 ? K K A 289s >TYR.A 45 -37.09 30.83 4.22 -38.82 32.72 3.06 -37.96 31.78 3.64 3 0 8.98 -999 ? K K A 289 >ASN.A 46 -32.63 26.45 5.44 -31.78 26.56 3.47 -32.20 26.51 4.46 2 0 10.33 -999 ? K K A 289 >VAL.A 47 -29.16 29.54 6.99 -27.60 29.59 5.51 -28.38 29.57 6.25 3 0 7.25 -999 ? CL CL A 287 >LYS.A 48 -28.83 31.39 10.29 -31.31 26.70 13.62 -30.07 29.04 11.95 2 0 -8.35 -999 ? CL CL A 287s >VAL.A 49 -26.24 32.91 12.60 -26.26 34.43 14.24 -26.25 33.67 13.42 3 0 4.16 -999 ? CL CL A 287 >GLY.A 50 -24.52 30.00 14.43 -24.55 30.00 13.58 -24.54 30.00 14.01 1 0 7.60 -999 ? CL CL A 287 >ASP.A 51 -25.51 27.87 10.12 -27.50 27.34 10.56 -26.51 27.60 10.34 2 0 7.61 -999 ? CL CL A 287 >SER.A 52 -21.38 26.80 9.52 -19.81 25.47 8.20 -20.59 26.13 8.86 2 0 13.83 -999 ? CL CL A 287 >ALA.A 53 -20.15 29.33 6.98 -18.97 30.30 7.24 -19.56 29.82 7.11 2 0 12.29 -999 ? CL CL A 287 >TYR.A 54 -16.75 26.59 5.04 -14.69 28.46 5.00 -15.72 27.53 5.02 3 0 16.90 -999 ? CL CL A 287 >GLY.A 55 -21.05 23.38 3.27 -21.28 24.12 3.15 -21.16 23.75 3.21 1 0 16.30 -999 ? CL CL A 287 >TRP.A 56 -23.86 27.21 4.49 -27.21 25.29 5.49 -25.54 26.25 4.99 3 0 11.27 -999 ? CL CL A 287 >ALA.A 57 -24.40 25.12 -2.29 -25.23 24.07 -2.98 -24.81 24.60 -2.63 2 0 15.31 -999 ? K K A 289 >GLY.A 58 -24.28 28.91 -2.45 -23.50 28.61 -2.40 -23.89 28.76 -2.43 1 0 11.78 -999 ? K K A 289 >ASP.A 59 -21.73 32.33 -4.13 -20.16 33.73 -4.28 -20.94 33.03 -4.20 2 0 13.42 -999 ? K K A 289 >HIS.A 60 -20.83 36.75 -1.67 -19.01 37.51 -2.36 -19.92 37.13 -2.02 3 0 12.03 -999 ? K K A 289 >VAL.A 61 -25.13 33.55 1.34 -26.21 31.66 1.21 -25.67 32.61 1.28 3 0 6.85 -999 ? K K A 289 >GLU.A 62 -25.67 38.17 2.84 -26.33 40.02 1.89 -26.00 39.09 2.36 2 0 -5.57 -999 ? K K A 289s >PRO.A 63 -26.15 35.15 8.37 -27.50 34.72 6.62 -26.82 34.93 7.49 3 0 4.83 -999 ? CL CL A 287 >GLY^A 64 -31.49 35.44 8.07 -31.14 35.59 7.34 -31.32 35.52 7.70 1 0 -3.80 -999 ? CL CL A 287s >VAL^A 65 -32.81 38.75 6.75 -34.79 39.51 7.31 -33.80 39.13 7.03 3 0 5.24 -999 ? K K A 289 >SER^A 66 -30.86 41.04 4.47 -29.59 39.45 3.15 -30.23 40.25 3.81 2 0 -2.85 -999 ? K K A 289s >VAL^A 67 -31.78 44.72 4.91 -32.60 45.40 6.85 -32.19 45.06 5.88 3 0 8.71 -999 ? K K A 289 >MET?A 68 -31.01 47.31 2.26 -32.61 46.55 -1.67 -31.81 46.93 0.29 2 0 10.12 -999 ? O3 SO4 D 283 >ALA^A 69 -31.48 51.08 2.07 -30.34 52.06 1.79 -30.91 51.57 1.93 2 0 9.84 -999 ? O1 SO4 A 283 >ARG^A 70 -37.12 54.17 3.36 -37.45 57.12 4.23 -37.28 55.65 3.79 2 0 8.57 -999 ? O4 SO4 A 283 >ARG^A 71 -33.60 58.28 -0.83 -36.60 57.75 -0.34 -35.10 58.02 -0.58 2 0 4.06 -999 ? O4 SO4 A 283 >LYS^A 72 -28.70 55.16 -2.44 -24.09 54.62 -4.84 -26.40 54.89 -3.64 2 0 11.32 -999 ? O1 SO4 A 283 >GLU^A 73 -29.22 60.24 -1.87 -30.73 59.59 -3.26 -29.97 59.92 -2.56 2 0 4.43 -999 ? O1 SO4 A 283 >GLU^A 74 -31.75 57.20 2.97 -33.87 56.82 3.03 -32.81 57.01 3.00 2 0 7.63 -999 ? O1 SO4 A 283 >GLU^A 75 -27.17 52.54 0.05 -26.33 51.69 -1.70 -26.75 52.11 -0.83 2 0 11.06 -999 ? O1 SO4 A 283 >ILE^A 76 -23.18 56.54 3.79 -21.98 57.32 3.44 -22.58 56.93 3.61 3 0 14.68 -999 ? O1 SO4 A 283 >PRO^A 77 -27.35 57.09 6.19 -25.63 55.77 6.74 -26.49 56.43 6.46 3 0 13.36 -999 ? K K B 289 >LEU^A 78 -28.13 51.67 6.05 -29.37 49.84 6.00 -28.75 50.75 6.02 3 0 14.21 -999 ? O1 SO4 A 283 >MET?A 79 -23.98 50.63 6.87 -24.40 48.06 4.85 -24.19 49.35 5.86 2 0 12.86 -999 ? K K A 289 >THR^A 80 -22.09 52.99 9.21 -21.02 54.77 8.65 -21.55 53.88 8.93 2 0 16.63 -999 ? K K B 289 >LEU^A 81 -25.50 54.38 12.34 -25.04 56.56 12.61 -25.27 55.47 12.47 3 0 11.87 -999 ? K K B 289 >SER^A 82 -25.77 49.75 12.38 -27.50 49.82 10.67 -26.63 49.79 11.52 2 0 15.08 -999 ? K K A 289 >CYH^A 83 -23.87 47.77 15.03 -22.43 49.95 16.07 -23.15 48.86 15.55 2 0 17.54 -999 ? K K B 289 >ILE^A 84 -22.52 43.13 15.62 -21.82 41.94 15.00 -22.17 42.54 15.31 3 0 11.68 -999 ? CL CL A 287 >GLY^A 85 -26.27 43.24 18.44 -26.47 43.81 17.90 -26.37 43.53 18.17 1 0 11.74 -999 ? CL CL A 287 >ASN^A 86 -28.30 47.45 16.81 -26.66 48.77 17.33 -27.48 48.11 17.07 2 0 15.72 -999 ? CL CL A 287 >GLU^A 87 -34.45 46.16 19.26 -35.67 46.95 20.78 -35.06 46.56 20.02 2 0 16.67 -999 ? CL CL A 287 >VAL^A 88 -34.22 45.63 14.97 -33.23 44.93 13.21 -33.73 45.28 14.09 3 0 11.75 -999 ? CL CL A 287 >ILE^A 89 -38.67 47.18 15.57 -39.32 47.58 16.86 -39.00 47.38 16.21 3 0 11.92 -999 ? O4 SO4 A 284 >VAL^A 90 -40.27 45.14 11.81 -40.67 43.25 10.70 -40.47 44.19 11.25 3 0 8.94 -999 ? O4 SO4 A 284 >MET?A 91 -42.36 48.22 10.99 -41.33 49.81 13.74 -41.85 49.02 12.37 2 0 8.71 -999 ? O4 SO4 A 284 >SER^A 92 -44.66 47.02 8.17 -43.52 47.23 5.95 -44.09 47.13 7.06 2 0 -4.57 -999 ? O1 SO4 A 284s >GLY^A 93 -46.17 43.75 6.81 -46.34 44.01 7.58 -46.26 43.88 7.20 1 0 -3.36 -999 ? O3 SO4 A 284s >ASP^A 94 -47.76 39.30 7.87 -49.01 39.46 6.16 -48.39 39.38 7.02 2 0 7.05 -999 ? O3 SO4 D 284 >ALA^A 95 -44.67 40.42 11.13 -43.41 39.67 10.83 -44.04 40.05 10.98 2 0 9.29 -999 ? O3 SO4 A 284 >LYS^A 96 -45.02 44.08 12.17 -48.87 48.78 11.78 -46.95 46.43 11.97 2 0 -3.47 -999 ? O4 SO4 A 284s >GLY^A 97 -43.74 44.57 15.75 -43.33 44.04 15.26 -43.53 44.30 15.51 1 0 9.14 -999 ? O4 SO4 A 284 >SER^A 98 -41.40 41.58 15.62 -42.58 39.88 14.44 -41.99 40.73 15.03 2 0 11.49 -999 ? O4 SO4 A 284 >ARG^A 99 -39.18 43.86 20.34 -39.95 46.84 20.83 -39.57 45.35 20.58 2 0 14.81 -999 ? O4 SO4 A 284 >GLY^A 100 -34.56 40.85 16.16 -34.52 41.63 16.44 -34.54 41.24 16.30 1 0 9.28 -999 ? CL CL A 287 >PHE^A 101 -30.77 40.62 18.67 -32.02 40.44 21.18 -31.40 40.53 19.93 3 0 10.60 -999 ? CL CL A 287 >VAL^A 102 -28.19 42.77 13.84 -27.55 44.76 13.06 -27.87 43.77 13.45 3 0 9.62 -999 ? CL CL A 287 >THR^A 103 -25.77 39.86 13.20 -27.06 38.33 12.26 -26.42 39.10 12.73 2 0 4.71 -999 ? CL CL A 287 >GLY^A 104 -23.56 41.60 10.64 -24.31 41.91 10.55 -23.94 41.75 10.59 1 0 9.38 -999 ? CL CL A 287 >LYS^A 105 -23.33 43.76 7.57 -21.40 49.01 10.68 -22.36 46.39 9.12 2 0 16.68 -999 ? CL CL A 287 >HIS^A 106 -21.90 41.58 2.20 -20.79 41.04 0.51 -21.35 41.31 1.35 3 0 10.48 -999 ? K K A 289 >GLY^A 107 -20.44 46.00 1.90 -20.62 45.26 1.61 -20.53 45.63 1.75 1 0 13.76 -999 ? K K A 289 >GLY^A 108 -20.87 46.48 -1.85 -21.51 46.66 -1.27 -21.19 46.57 -1.56 1 0 14.73 -999 ? K K A 289 >VAL^A 109 -24.58 45.64 -2.06 -24.90 43.47 -2.24 -24.74 44.56 -2.15 3 0 11.28 -999 ? K K A 289 >ASN^A 110 -24.71 48.75 1.10 -22.81 49.57 0.60 -23.76 49.16 0.85 2 0 15.22 -999 ? K K A 289 >HIS^A 111 -27.79 43.47 1.53 -28.50 43.21 -0.44 -28.14 43.34 0.54 3 0 7.62 -999 ? K K A 289 >VAL^A 112 -27.34 44.83 7.14 -27.41 46.38 8.67 -27.38 45.61 7.90 3 0 10.26 -999 ? K K A 289 >LEU^A 113 -26.98 40.22 8.03 -25.88 39.94 6.20 -26.43 40.08 7.11 3 0 6.27 -999 ? K K A 289 >VAL^A 114 -30.66 40.49 10.90 -32.08 42.21 11.15 -31.37 41.35 11.02 3 0 6.98 -999 ? CL CL A 287 >HIS^A 115 -31.41 35.72 14.72 -32.31 33.98 15.47 -31.86 34.85 15.09 3 0 -4.34 -999 ? CL CL A 287s >PHE^A 116 -36.41 38.95 12.51 -36.25 41.63 11.72 -36.33 40.29 12.11 3 0 8.76 -999 ? CL CL A 287 >GLU^A 117 -37.03 34.16 18.09 -35.38 32.76 18.22 -36.21 33.46 18.15 2 0 9.10 -999 ? CL CL A 287 >GLU^A 118 -37.51 29.16 11.87 -36.63 27.28 11.97 -37.07 28.22 11.92 2 0 10.06 -999 ? CL CL A 287 >GLU^A 119 -42.02 31.20 15.78 -40.28 31.67 16.81 -41.15 31.44 16.29 2 0 12.23 -999 ? CL CL A 287 >VAL^A 120 -41.15 35.49 12.20 -40.52 37.34 13.15 -40.84 36.42 12.67 3 0 11.34 -999 ? CL CL A 287 >LEU^A 121 -38.20 33.69 8.74 -36.23 34.12 9.48 -37.22 33.90 9.11 3 0 7.83 -999 ? CL CL A 287 >GLY^A 122 -42.43 32.89 7.36 -42.43 33.65 7.69 -42.43 33.27 7.52 1 0 13.07 -999 ? K K A 289 >LYS^A 123 -44.43 36.11 7.78 -46.60 34.12 12.89 -45.51 35.11 10.33 2 0 13.94 -999 ? O3 SO4 A 284 >LEU^A 124 -40.39 38.52 6.60 -39.49 39.21 8.46 -39.94 38.86 7.53 3 0 10.38 -999 ? K K A 289 >MET?A 125 -41.93 39.87 2.77 -43.00 39.06 -0.24 -42.47 39.46 1.27 2 0 10.28 -999 ? O1 SO4 D 284 >VAL^A 126 -39.29 41.54 0.63 -38.00 41.02 -1.10 -38.65 41.28 -0.24 3 0 10.06 -999 ? K K A 289 >GLY^A 127 -39.87 45.30 0.87 -39.85 44.84 1.57 -39.86 45.07 1.22 1 0 10.13 -999 ? O3 SO4 A 284 >ASP^A 128 -41.40 43.94 5.38 -43.13 42.82 4.79 -42.26 43.38 5.08 2 0 6.46 -999 ? O3 SO4 A 284 >LYS^A 129 -39.90 48.17 6.45 -44.10 52.64 5.59 -42.00 50.41 6.02 2 0 5.41 -999 ? O1 SO4 A 284 >ILE^A 130 -35.99 46.75 8.52 -36.14 45.45 9.20 -36.07 46.10 8.86 3 0 12.00 -999 ? K K A 289 >LEU^A 131 -37.08 50.49 12.87 -36.95 52.10 14.27 -37.01 51.29 13.57 3 0 12.58 -999 ? O4 SO4 A 284 >ILE^A 132 -31.28 49.29 12.52 -30.53 48.62 11.79 -30.91 48.96 12.16 3 0 14.46 -999 ? CL CL A 287 >LYS^A 133 -32.09 51.29 16.66 -34.74 51.97 21.38 -33.42 51.63 19.02 2 0 13.18 -999 ? K K B 289 >ALA^A 134 -28.47 52.10 15.87 -28.03 52.76 14.62 -28.25 52.43 15.24 2 0 12.14 -999 ? K K B 289 >TRP^A 135 -26.19 53.68 21.70 -26.32 50.78 24.38 -26.25 52.23 23.04 3 0 15.48 -999 ? K K B 289 >GLY^A 136 -22.39 51.80 19.26 -22.44 52.46 18.86 -22.41 52.13 19.06 1 0 16.62 -999 ? K K B 289 >GLN^A 137 -20.88 53.28 14.54 -19.32 51.80 14.15 -20.10 52.54 14.35 2 0 18.42 -999 ? K K B 289 >GLY^A 138 -18.24 56.36 19.09 -18.24 55.56 19.26 -18.24 55.96 19.18 1 0 16.21 -999 ? CL CL A 288 >LEU^A 139 -18.20 52.28 21.70 -18.43 50.91 23.40 -18.31 51.59 22.55 3 0 14.33 -999 ? CL CL A 288 >LYS^A 140 -14.38 54.09 23.58 -12.72 59.88 21.58 -13.55 56.99 22.58 2 0 12.78 -999 ? CL CL A 288 >LEU^A 141 -11.81 50.74 25.99 -12.77 48.87 25.37 -12.29 49.81 25.68 3 0 8.10 -999 ? CL CL A 288 >LEU^A 142 -12.52 55.44 29.65 -14.23 56.66 29.21 -13.37 56.05 29.43 3 0 11.09 -999 ? CL CL A 288 >ASP^A 143 -8.94 51.85 31.35 -9.81 52.71 33.11 -9.37 52.28 32.23 2 0 9.57 -999 ? CL CL A 288 >HIS^A 144 -7.93 49.31 27.86 -7.86 48.18 29.63 -7.89 48.74 28.75 3 0 -5.41 -999 ? CL CL A 288s >PRO^A 145 -5.62 55.42 26.10 -7.13 54.13 25.07 -6.37 54.77 25.58 3 0 4.24 -999 ? CL CL A 288 >ASP^A 146 -3.55 52.55 22.18 -2.57 54.32 22.63 -3.06 53.43 22.41 2 0 -4.63 -999 ? CL CL A 288s >VAL^A 147 -7.53 49.92 21.64 -7.73 48.05 22.81 -7.63 48.98 22.22 3 0 5.10 -999 ? CL CL A 288 >LYS^A 148 -10.20 51.02 19.16 -7.33 55.70 19.12 -8.77 53.36 19.14 2 0 8.40 -999 ? CL CL A 288 >VAL^A 149 -13.66 49.47 19.14 -14.02 49.24 21.27 -13.84 49.36 20.20 3 0 11.03 -999 ? CL CL A 288 >MET?A 150 -16.47 49.78 16.65 -13.84 49.33 13.28 -15.15 49.55 14.97 2 0 15.57 -999 ? CL CL A 288 >ASN^A 151 -18.64 47.30 13.90 -18.11 48.43 12.18 -18.38 47.87 13.04 2 0 18.11 -999 ? CL CL A 287 >ILE^A 152 -19.37 45.85 18.94 -19.46 45.17 19.44 -19.42 45.51 19.19 3 0 16.97 -999 ? CL CL A 287 >ASP^A 153 -24.86 46.27 20.42 -26.32 46.87 21.80 -25.59 46.57 21.11 2 0 16.51 -999 ? CL CL A 287 >PRO^A 154 -22.66 50.38 23.19 -22.55 48.13 23.20 -22.60 49.26 23.19 3 0 18.54 -999 ? CL CL A 288 >ASP^A 155 -25.93 45.61 25.85 -26.69 47.33 26.91 -26.31 46.47 26.38 2 0 20.37 -999 ? CL CL A 287 >LEU^A 156 -23.70 42.66 21.84 -23.51 40.69 20.88 -23.60 41.67 21.36 3 0 13.74 -999 ? CL CL A 287 >PHE^A 157 -17.74 45.45 23.90 -15.02 45.80 24.47 -16.38 45.62 24.18 3 0 13.32 -999 ? CL CL A 288 >GLU^A 158 -20.74 45.28 28.61 -22.17 46.23 29.89 -21.46 45.75 29.25 2 0 19.05 -999 ? CL CL A 288 >LYS^A 159 -21.02 39.48 26.79 -26.74 40.51 25.68 -23.88 39.99 26.23 2 0 15.82 -999 ? CL CL A 287 >LEU^A 160 -17.46 39.46 23.59 -18.55 39.89 21.74 -18.00 39.68 22.66 3 0 15.96 -999 ? O3 SO4 A 285 >GLY^A 161 -15.90 37.19 27.50 -15.74 37.88 27.11 -15.82 37.54 27.30 1 0 13.29 -999 ? O3 SO4 A 285 >ILE^A 162 -13.56 41.28 26.22 -13.28 42.12 25.09 -13.42 41.70 25.66 3 0 13.09 -999 ? CL CL A 288 >GLN^A 163 -12.05 38.82 31.38 -11.66 37.44 32.95 -11.85 38.13 32.16 2 0 13.03 -999 ? O3 SO4 A 285 >GLU^A 164 -10.07 45.72 31.42 -10.70 47.34 32.66 -10.38 46.53 32.04 2 0 10.34 -999 ? CL CL A 288 >LYS^A 165 -5.48 42.37 32.94 -3.48 37.43 36.06 -4.48 39.90 34.50 2 0 13.65 -999 ? O3 SO4 A 285 >ASN^A 166 -1.14 42.78 33.08 -0.86 41.43 34.72 -1.00 42.11 33.90 2 0 13.82 -999 ? CL CL A 288 >GLY^A 167 -3.13 46.83 31.12 -3.19 46.01 30.95 -3.16 46.42 31.03 1 0 7.18 -999 ? CL CL A 288 >LYS^A 168 -4.00 44.24 28.42 1.22 43.77 29.00 -1.39 44.01 28.71 2 0 9.82 -999 ? CL CL A 288 >ILE^A 169 -8.00 43.99 25.88 -9.15 44.58 26.64 -8.57 44.29 26.26 3 0 8.07 -999 ? CL CL A 288 >HIS^A 170 -6.31 38.58 28.47 -4.46 38.80 29.45 -5.39 38.69 28.96 3 0 9.07 -999 ? O3 SO4 A 285 >VAL^A 171 -10.31 38.20 23.84 -10.71 39.82 22.43 -10.51 39.01 23.14 3 0 9.90 -999 ? O3 SO4 A 285 >PRO^A 172 -13.05 35.10 25.28 -11.65 35.39 23.51 -12.35 35.24 24.40 3 0 8.79 -999 ? O3 SO4 A 285 >VAL^A 173 -11.61 33.71 19.56 -9.86 34.92 18.95 -10.73 34.32 19.25 3 0 7.34 -999 ? O2 SO4 A 285 >VAL^A 174 -12.21 30.52 17.56 -14.16 30.57 16.68 -13.18 30.54 17.12 3 0 9.70 -999 ? O2 SO4 A 285 >ALA^A 175 -9.34 31.25 15.17 -9.88 30.90 13.77 -9.61 31.07 14.47 2 0 9.43 -999 ? O2 SO4 A 285 >LYS^A 176 -6.41 33.55 14.48 -2.99 32.92 19.87 -4.70 33.24 17.17 2 0 -3.00 -999 ? O2 SO4 A 285s >ILE^A 177 -7.53 34.92 10.14 -8.76 34.87 9.49 -8.14 34.90 9.81 3 0 9.67 -999 ? CL CL A 286 >PRO^A 178 -2.63 33.06 8.87 -3.62 35.02 9.25 -3.12 34.04 9.06 3 0 5.45 -999 ? CL CL A 286 >ALA^A 179 -2.97 38.71 7.13 -1.82 39.68 7.21 -2.39 39.20 7.17 2 0 3.71 -999 ? CL CL A 286 >HIS^A 180 -1.18 34.74 3.99 -0.94 32.90 5.00 -1.06 33.82 4.50 3 0 -4.26 -999 ? CL CL A 286s >MET?A 181 -5.82 35.12 4.17 -5.43 31.79 3.62 -5.63 33.46 3.90 2 0 8.63 -999 ? CL CL A 286 >MET?A 182 -7.72 38.44 3.90 -9.04 38.05 6.83 -8.38 38.25 5.37 2 0 9.82 -999 ? CL CL A 286 >GLY^A 183 -8.95 39.48 0.45 -9.37 39.86 1.05 -9.16 39.67 0.75 1 0 11.74 -999 ? CL CL A 286 >SER^A 184 -11.95 41.32 -0.93 -14.08 41.44 -2.10 -13.01 41.38 -1.51 2 0 17.73 -999 ? CL CL A 286 >GLY^A 185 -12.77 44.57 0.89 -11.99 44.44 0.73 -12.38 44.50 0.81 1 0 16.48 -999 ? CL CL A 286 >ILE^A 186 -7.88 44.92 1.65 -6.59 44.33 2.11 -7.24 44.62 1.88 3 0 11.97 -999 ? CL CL A 286 >GLY^A 187 -8.96 49.31 1.12 -9.63 49.07 1.44 -9.29 49.19 1.28 1 0 16.57 -999 ? CL CL A 286 >ALA^A 188 -12.56 50.27 1.78 -13.66 49.39 2.40 -13.11 49.83 2.09 2 0 19.42 -999 ? CL CL A 286 >SER^A 189 -12.72 53.83 3.20 -13.67 55.12 1.46 -13.19 54.47 2.33 2 0 22.16 -999 ? O1 SO4 A 283 >SER^A 190 -13.93 52.90 6.64 -15.45 53.73 8.39 -14.69 53.31 7.51 2 0 20.56 -999 ? CL CL A 288 >SER^A 191 -13.92 49.71 8.70 -12.55 50.29 10.69 -13.23 50.00 9.69 2 0 16.94 -999 ? CL CL A 288 >ALA^A 192 -17.11 51.14 10.29 -17.26 52.56 10.82 -17.19 51.85 10.55 2 0 19.61 -999 ? CL CL A 288 >SER^A 193 -19.11 50.62 7.12 -18.21 52.15 5.57 -18.66 51.39 6.35 2 0 19.76 -999 ? K K A 289 >THR^A 194 -18.15 47.25 5.63 -16.73 47.12 4.03 -17.44 47.19 4.83 2 0 17.22 -999 ? K K A 289 >ASP^A 195 -17.82 42.49 6.02 -18.69 42.19 4.08 -18.26 42.34 5.05 2 0 13.01 -999 ? K K A 289 >TYR^A 196 -11.52 42.85 5.43 -9.44 42.92 7.35 -10.48 42.89 6.39 3 0 12.64 -999 ? CL CL A 286 >ASP^A 197 -13.75 38.09 1.82 -15.74 38.51 1.20 -14.75 38.30 1.51 2 0 15.08 -999 ? K K A 289 >ILE^A 198 -11.63 34.75 5.86 -11.51 34.30 7.13 -11.57 34.52 6.49 3 0 12.55 -999 ? CL CL A 286 >MET?A 199 -10.39 33.89 1.42 -7.56 35.76 -1.20 -8.98 34.82 0.11 2 0 11.46 -999 ? CL CL A 286 >ALA^A 200 -10.20 30.38 2.82 -10.25 30.12 4.32 -10.23 30.25 3.57 2 0 13.18 -999 ? CL CL A 286 >SER^A 201 -11.84 27.83 0.49 -10.79 28.08 -1.65 -11.32 27.95 -0.58 2 0 16.78 -999 ? CL CL A 286 >ASN^A 202 -11.37 24.01 3.05 -11.78 23.20 1.11 -11.57 23.61 2.08 2 0 19.45 -999 ? CL CL A 286 >PRO^A 203 -13.91 24.37 7.30 -12.25 25.65 6.45 -13.08 25.01 6.87 3 0 18.02 -999 ? O2 SO4 A 285 >GLU^A 204 -10.17 21.14 6.97 -11.89 21.55 5.67 -11.03 21.35 6.32 2 0 19.91 -999 ? O2 SO4 A 285 >ASP^A 205 -7.54 26.96 4.25 -8.04 25.67 2.69 -7.79 26.32 3.47 2 0 14.88 -999 ? CL CL A 286 >LEU^A 206 -8.75 28.98 9.06 -9.49 30.62 7.94 -9.12 29.80 8.50 3 0 12.36 -999 ? CL CL A 286 >GLY^A 207 -6.42 25.35 11.01 -7.19 25.58 10.91 -6.80 25.46 10.96 1 0 12.14 -999 ? O2 SO4 A 285 >VAL^A 208 -9.99 24.69 12.25 -10.55 26.77 12.68 -10.27 25.73 12.47 3 0 11.98 -999 ? O2 SO4 A 285 >ALA^A 209 -12.58 21.94 11.63 -13.03 20.89 12.68 -12.81 21.42 12.15 2 0 15.92 -999 ? O2 SO4 A 285 >ASP^A 210 -16.62 24.08 11.69 -18.38 24.78 10.61 -17.50 24.43 11.15 2 0 15.01 -999 ? CL CL A 287 >LEU^A 211 -15.05 29.24 10.03 -14.28 31.24 10.36 -14.66 30.24 10.20 3 0 15.22 -999 ? O2 SO4 A 285 >LYS^A 212 -19.40 29.44 11.81 -19.94 24.74 13.98 -19.67 27.09 12.90 2 0 14.13 -999 ? CL CL A 287 >LEU^A 213 -22.85 32.48 10.33 -23.00 32.35 8.14 -22.93 32.42 9.24 3 0 7.44 -999 ? CL CL A 287 >GLY^A 214 -21.28 34.63 14.22 -20.63 34.25 13.94 -20.96 34.44 14.08 1 0 8.93 -999 ? CL CL A 287 >ASP^A 215 -16.88 32.33 14.54 -17.44 30.31 14.98 -17.16 31.32 14.76 2 0 13.52 -999 ? CL CL A 287 >ILE^A 216 -15.39 36.28 18.34 -15.94 36.64 19.00 -15.66 36.46 18.67 3 0 12.67 -999 ? O2 SO4 A 285 >VAL^A 217 -11.97 35.69 15.14 -12.66 35.30 13.08 -12.31 35.50 14.11 3 0 11.63 -999 ? O2 SO4 A 285 >ALA^A 218 -8.62 37.48 15.27 -7.47 37.15 16.29 -8.05 37.32 15.78 2 0 8.58 -999 ? O2 SO4 A 285 >ILE^A 219 -7.58 39.84 11.21 -8.34 40.12 10.04 -7.96 39.98 10.63 3 0 10.00 -999 ? CL CL A 286 >GLN^A 220 -2.89 36.71 13.69 -1.77 34.89 13.87 -2.33 35.80 13.78 2 0 7.96 -999 ? CL CL A 286 >ASP^A 221 0.01 41.21 10.57 1.28 40.07 11.83 0.65 40.64 11.20 2 0 6.05 -999 ? CL CL A 286 >HIS^A 222 -4.94 42.93 8.07 -4.80 42.33 6.06 -4.87 42.63 7.06 3 0 7.92 -999 ? CL CL A 286 >ASP^A 223 -3.88 48.67 11.50 -4.98 50.35 12.20 -4.43 49.51 11.85 2 0 13.29 -999 ? CL CL A 288 >ASN^A 224 -9.46 47.37 11.11 -9.19 45.87 9.59 -9.32 46.62 10.35 2 0 13.60 -999 ? CL CL A 286 >SER^A 225 -8.53 51.88 12.81 -6.50 51.72 14.10 -7.52 51.80 13.46 2 0 11.58 -999 ? CL CL A 288 >TYR^A 226 -8.42 55.90 10.75 -8.04 57.13 13.23 -8.23 56.51 11.99 3 0 15.04 -999 ? CL CL A 288 >GLY^A 227 -9.66 52.24 6.30 -9.39 51.95 7.02 -9.53 52.09 6.66 1 0 18.41 -999 ? CL CL A 286 >VAL^A 228 -9.87 48.48 5.95 -11.76 47.27 5.63 -10.81 47.88 5.79 3 0 15.85 -999 ? CL CL A 286 >GLY^A 229 -7.01 46.01 6.05 -6.78 46.76 6.12 -6.89 46.38 6.09 1 0 11.85 -999 ? CL CL A 286 >LYS^A 230 -3.76 47.90 6.47 0.47 48.74 4.96 -1.64 48.32 5.72 2 0 11.82 -999 ? CL CL A 286 >TYR^A 231 0.80 43.68 6.31 2.78 42.08 7.45 1.79 42.88 6.88 3 0 5.94 -999 ? CL CL A 286 >ARG^A 232 1.37 49.11 12.27 1.33 47.87 15.15 1.35 48.49 13.71 2 0 12.17 -999 ? CL CL A 288 >LYS^A 233 3.40 43.69 11.56 4.04 39.76 13.63 3.72 41.72 12.59 2 0 8.21 -999 ? CL CL A 286 >GLY^A 234 2.26 43.50 15.19 1.70 43.67 14.63 1.98 43.58 14.91 1 0 10.84 -999 ? CL CL A 286 >ALA^A 235 -1.21 44.95 14.66 -1.64 45.83 13.48 -1.42 45.39 14.07 2 0 11.39 -999 ? CL CL A 286 >VAL^A 236 -4.20 42.77 15.60 -4.57 41.78 17.51 -4.38 42.28 16.55 3 0 12.13 -999 ? O4 SO4 A 285 >SER^A 237 -7.91 43.04 14.78 -7.66 44.62 12.92 -7.79 43.83 13.85 2 0 12.94 -999 ? CL CL A 286 >ILE^A 238 -11.34 41.38 17.73 -10.79 40.16 18.39 -11.07 40.77 18.06 3 0 12.20 -999 ? O2 SO4 A 285 >GLY^A 239 -13.99 40.60 14.13 -13.88 39.97 14.61 -13.94 40.28 14.37 1 0 15.34 -999 ? O2 SO4 A 285 >VAL^A 240 -17.22 38.69 13.66 -18.88 39.08 15.00 -18.05 38.89 14.33 3 0 12.82 -999 ? CL CL A 287 >VAL^A 241 -17.99 36.27 10.82 -17.09 34.34 10.21 -17.54 35.31 10.52 3 0 12.24 -999 ? CL CL A 287 >VAL^A 242 -21.04 37.63 8.98 -20.36 39.66 8.83 -20.70 38.65 8.90 3 0 10.20 -999 ? CL CL A 287 >HIS^A 243 -20.49 36.88 3.71 -18.80 37.39 2.57 -19.65 37.13 3.14 3 0 10.89 -999 ? K K A 289 >SER^A 244 -21.03 32.36 4.06 -22.27 31.72 1.98 -21.65 32.04 3.02 2 0 9.85 -999 ? K K A 289 >ALA^A 245 -18.16 30.89 2.03 -17.68 29.44 2.11 -17.92 30.17 2.07 2 0 14.89 -999 ? K K A 289 >CYH^A 246 -17.71 32.05 -1.55 -18.23 34.59 -0.55 -17.97 33.32 -1.05 2 0 13.19 -999 ? K K A 289 >VAL^A 247 -16.65 30.44 -4.83 -18.61 29.86 -5.64 -17.63 30.15 -5.24 3 0 17.02 -999 ? K K A 289 >SER^A 248 -14.73 33.27 -6.59 -16.62 34.27 -7.78 -15.68 33.77 -7.19 2 0 18.19 -999 ? K K A 289 >ALA^A 249 -11.06 34.21 -6.30 -10.13 34.37 -7.55 -10.60 34.29 -6.93 2 0 18.06 -999 ? CL CL A 286 >GLY^A 250 -10.42 36.63 -3.39 -11.04 36.12 -3.33 -10.73 36.37 -3.36 1 0 14.99 -999 ? CL CL A 286 >HIS^A 251 -15.16 37.27 -3.13 -15.32 39.02 -4.27 -15.24 38.15 -3.70 3 0 17.02 -999 ? K K A 289 >GLY^A 252 -14.77 33.94 1.43 -15.10 34.73 1.48 -14.93 34.34 1.45 1 0 16.17 -999 ? K K A 289 >PRO^A 253 -16.26 32.04 5.12 -16.18 34.05 4.18 -16.22 33.05 4.65 3 0 14.82 -999 ? K K A 289 >GLY^A 254 -17.00 37.97 5.61 -16.98 37.38 6.18 -16.99 37.68 5.89 1 0 13.72 -999 ? K K A 289 >VAL^A 255 -15.65 39.62 8.74 -13.86 38.81 9.76 -14.76 39.22 9.25 3 0 15.82 -999 ? CL CL A 287 >VAL^A 256 -16.85 42.83 10.42 -18.80 43.81 10.52 -17.83 43.32 10.47 3 0 14.80 -999 ? CL CL A 287 >VAL^A 257 -14.15 44.31 12.67 -12.11 45.05 12.26 -13.13 44.68 12.46 3 0 16.86 -999 ? CL CL A 286 >ILE^A 258 -16.10 44.12 17.08 -16.74 42.83 17.40 -16.42 43.48 17.24 3 0 16.50 -999 ? CL CL A 288 >MET?A 259 -11.73 45.90 17.75 -10.31 44.38 21.56 -11.02 45.14 19.65 2 0 9.82 -999 ? CL CL A 288 >THR^A 260 -8.29 46.93 16.54 -7.90 48.14 14.77 -8.10 47.54 15.66 2 0 11.65 -999 ? CL CL A 288 >GLY^A 261 -4.91 47.90 17.99 -4.85 47.14 17.61 -4.88 47.52 17.80 1 0 8.14 -999 ? CL CL A 288 >ASP^A 262 -0.49 47.48 19.51 1.46 46.86 19.16 0.49 47.17 19.34 2 0 9.51 -999 ? CL CL A 288 >GLU^A 263 2.00 42.63 19.05 3.33 41.52 17.79 2.67 42.08 18.42 2 0 12.31 -999 ? CL CL A 286 >SER^A 264 1.05 44.40 23.06 1.54 46.86 22.77 1.30 45.63 22.91 2 0 7.68 -999 ? CL CL A 288 >LYS^A 265 -2.47 45.33 24.17 -1.08 50.68 24.39 -1.78 48.00 24.28 2 0 -3.41 -999 ? CL CL A 288s >ILE^A 266 -5.56 43.14 21.26 -6.56 43.73 20.46 -6.06 43.44 20.86 3 0 9.10 -999 ? CL CL A 288 >LEU^A 267 -3.79 38.79 24.77 -1.92 39.62 25.43 -2.86 39.21 25.10 3 0 7.60 -999 ? O4 SO4 A 285 >PRO^A 268 -5.65 38.08 19.44 -6.03 37.32 21.53 -5.84 37.70 20.49 3 0 6.86 -999 ? O2 SO4 A 285 >GLU^A 269 -5.87 34.54 25.09 -5.87 34.90 27.20 -5.87 34.72 26.14 2 0 -5.10 -999 ? O3 SO4 A 285s >GLU^A 270 -7.80 28.62 19.33 -6.78 28.43 17.45 -7.29 28.52 18.39 2 0 -5.35 -999 ? O2 SO4 A 285s >VAL^A 271 -11.21 28.70 22.50 -12.24 30.30 23.59 -11.72 29.50 23.05 3 0 7.38 -999 ? O3 SO4 A 285 >GLU^A 272 -14.32 23.57 21.64 -14.60 22.13 23.16 -14.46 22.85 22.40 2 0 13.49 -999 ? O3 SO4 A 285 >ARG^A 273 -20.41 27.53 21.39 -22.15 28.11 18.88 -21.28 27.82 20.13 2 0 12.50 -999 ? CL CL A 287 >ALA^A 274 -16.97 32.03 20.67 -15.64 32.83 20.83 -16.30 32.43 20.75 2 0 11.22 -999 ? O2 SO4 A 285 >ASN^A 275 -20.67 31.52 18.20 -21.59 31.74 16.33 -21.13 31.63 17.27 2 0 9.97 -999 ? CL CL A 287 >ILE^A 276 -22.58 37.03 18.23 -22.17 37.86 17.05 -22.38 37.44 17.64 3 0 10.11 -999 ? CL CL A 287 >SER^A 277 -25.54 33.43 18.52 -24.84 31.15 17.92 -25.19 32.29 18.22 2 0 8.90 -999 ? CL CL A 287 >ASP^A 278 -23.71 32.02 22.83 -23.10 30.10 22.38 -23.41 31.06 22.60 2 0 13.65 -999 ? CL CL A 287 >TYR^A 279 -23.73 36.24 23.88 -21.37 34.90 24.32 -22.55 35.57 24.10 3 0 14.69 -999 ? CL CL A 287 >LEU^A 280 -27.85 36.93 19.32 -26.98 38.93 19.10 -27.42 37.93 19.21 3 0 8.88 -999 ? CL CL A 287 >VAL^A 281 -30.75 33.30 19.33 -30.33 32.04 17.55 -30.54 32.67 18.44 3 0 7.41 -999 ? CL CL A 287 >MET?B 1 -47.17 92.97 24.89 -42.85 93.29 24.34 -45.01 93.13 24.62 2 0 13.08 -999 ? O1 SO4 B 286 >ARG^B 2 -51.54 97.66 21.75 -50.64 99.36 19.30 -51.09 98.51 20.52 2 0 -2.61 -999 ? O3 SO4 B 286s >THR^B 3 -49.18 92.28 19.03 -48.62 90.42 19.86 -48.90 91.35 19.45 2 0 10.49 -999 ? O2 SO4 B 286 >ASN^B 4 -50.35 92.09 14.35 -48.72 90.87 13.77 -49.54 91.48 14.06 2 0 9.54 -999 ? O2 SO4 B 286 >LYS^B 5 -51.60 88.10 16.76 -52.44 86.35 22.49 -52.02 87.22 19.63 2 0 13.44 -999 ? O2 SO4 B 285 >ASP^B 6 -56.32 89.06 16.03 -56.68 88.68 18.12 -56.50 88.87 17.08 2 0 12.16 -999 ? O2 SO4 B 286 >ARG^B 7 -54.09 92.95 11.53 -56.79 94.37 11.17 -55.44 93.66 11.35 2 0 8.67 -999 ? O2 SO4 B 286 >LEU^B 8 -50.94 85.66 12.97 -49.23 86.92 13.60 -50.08 86.29 13.28 3 0 11.76 -999 ? O2 SO4 B 285 >VAL^B 9 -52.49 83.17 9.33 -52.89 83.32 7.18 -52.69 83.24 8.25 3 0 9.33 -999 ? K K C 288 >ARG^B 10 -53.55 77.35 13.62 -54.70 79.79 15.15 -54.12 78.57 14.38 2 0 -3.93 -999 ? O2 SO4 B 285s >ILE^B 11 -51.10 77.82 6.73 -50.46 78.07 5.60 -50.78 77.95 6.16 3 0 6.56 -999 ? K K C 288 >SER^B 12 -50.84 73.30 7.39 -52.05 72.69 5.39 -51.44 72.99 6.39 2 0 6.64 -999 ? K K C 288 >VAL^B 13 -47.14 72.60 6.90 -45.46 73.90 7.21 -46.30 73.25 7.05 3 0 11.37 -999 ? K K C 288 >VAL^B 14 -46.32 69.02 6.05 -47.84 68.52 4.63 -47.08 68.77 5.34 3 0 12.44 -999 ? K K C 288 >GLY^B 15 -43.32 66.79 6.16 -43.99 66.39 6.45 -43.66 66.59 6.30 1 0 12.52 -999 ? O3 SO4 B 283 >GLU^B 16 -40.96 62.63 4.99 -41.01 61.43 3.27 -40.98 62.03 4.13 2 0 8.56 -999 ? O4 SO4 A 283 >ILE^B 17 -40.07 60.76 10.63 -40.18 60.37 12.05 -40.13 60.57 11.34 3 0 8.42 -999 ? K K B 289 >ALA^B 18 -36.38 62.14 8.12 -35.62 63.45 8.19 -36.00 62.79 8.15 2 0 7.51 -999 ? K K B 289 >PRO^B 19 -33.51 59.75 5.80 -34.32 59.83 7.90 -33.92 59.79 6.85 3 0 9.35 -999 ? K K B 289 >ALA^B 20 -30.53 59.59 9.89 -29.88 58.51 10.68 -30.21 59.05 10.28 2 0 7.77 -999 ? K K B 289 >LYS^B 21 -28.31 61.23 7.26 -32.68 65.11 4.91 -30.49 63.17 6.08 2 0 10.58 -999 ? K K B 289 >MET?B 22 -24.61 60.89 6.58 -23.34 58.13 9.56 -23.98 59.51 8.07 2 0 12.84 -999 ? K K B 289 >ARG^B 23 -23.32 65.42 2.32 -25.69 67.23 1.51 -24.50 66.32 1.92 2 0 14.09 -999 ? O1 SO4 A 283 >SER^B 24 -19.61 60.04 4.67 -17.18 60.38 5.00 -18.40 60.21 4.83 2 0 19.51 -999 ? K K B 289 >PRO^B 25 -17.46 56.40 5.95 -18.94 57.93 6.84 -18.20 57.17 6.40 3 0 18.79 -999 ? K K B 289 >TYR^B 26 -14.21 59.04 7.93 -12.73 56.67 7.76 -13.47 57.85 7.84 3 0 20.98 -999 ? CL CL A 288 >SER^B 27 -16.75 63.60 10.37 -18.84 63.18 11.56 -17.80 63.39 10.97 2 0 15.04 -999 ? K K B 289 >VAL^B 28 -13.68 65.87 9.98 -12.65 66.39 8.14 -13.16 66.13 9.06 3 0 21.34 -999 ? K K B 289 >THR^B 29 -12.53 67.67 13.12 -11.52 66.24 14.36 -12.03 66.96 13.74 2 0 20.13 -999 ? CL CL A 288 >THR^B 30 -10.99 71.11 13.61 -12.00 71.96 15.30 -11.50 71.53 14.45 2 0 19.47 -999 ? CL CL B 287 >GLU^B 31 -7.17 69.07 16.66 -8.77 70.31 17.29 -7.97 69.69 16.97 2 0 21.36 -999 ? CL CL A 288 >GLY^B 32 -7.95 67.60 10.65 -8.04 67.20 11.34 -8.00 67.40 10.99 1 0 22.48 -999 ? CL CL A 288 >THR^B 33 -8.69 64.15 12.00 -8.03 64.35 14.03 -8.36 64.25 13.02 2 0 17.90 -999 ? CL CL A 288 >VAL^B 34 -11.60 61.86 11.27 -10.95 60.89 9.38 -11.28 61.38 10.32 3 0 19.59 -999 ? CL CL A 288 >ARG^B 35 -14.05 62.79 16.67 -16.14 63.05 18.96 -15.10 62.92 17.82 2 0 17.63 -999 ? K K B 289 >VAL^B 36 -16.99 57.89 12.94 -16.89 56.06 11.76 -16.94 56.97 12.35 3 0 18.00 -999 ? K K B 289 >ILE^B 37 -19.52 60.37 15.81 -18.45 61.36 16.29 -18.99 60.86 16.05 3 0 14.69 -999 ? K K B 289 >PRO^B 38 -23.87 58.16 16.41 -23.06 59.45 14.76 -23.46 58.81 15.58 3 0 11.04 -999 ? K K B 289 >VAL^B 39 -24.89 62.95 12.94 -23.51 63.68 11.30 -24.20 63.32 12.12 3 0 9.76 -999 ? K K B 289 >LEU^B 40 -28.28 65.90 11.35 -27.99 66.57 9.31 -28.13 66.23 10.33 3 0 7.73 -999 ? K K B 289 >GLY^B 41 -31.71 63.34 11.07 -31.44 63.23 11.84 -31.57 63.28 11.46 1 0 -4.62 -999 ? K K B 289s >GLY^B 42 -33.83 60.49 12.32 -33.97 61.22 12.57 -33.90 60.85 12.44 1 0 -4.39 -999 ? K K B 289s >ILE^B 43 -36.68 58.70 15.86 -37.76 58.15 15.78 -37.22 58.42 15.82 3 0 6.47 -999 ? K K B 289 >THR^B 44 -32.85 60.42 18.14 -31.19 61.78 17.94 -32.02 61.10 18.04 2 0 -3.86 -999 ? K K B 289s >TYR^B 45 -34.42 56.15 19.95 -35.68 55.06 17.72 -35.05 55.60 18.84 3 0 8.89 -999 ? K K B 289 >ASN^B 46 -30.69 58.57 24.30 -28.93 58.48 23.08 -29.81 58.52 23.69 2 0 10.30 -999 ? K K B 289 >VAL^B 47 -31.10 63.33 23.12 -29.24 63.92 22.15 -30.17 63.63 22.63 3 0 7.27 -999 ? CL CL B 288 >LYS^B 48 -33.92 65.74 23.80 -36.46 64.46 29.27 -35.19 65.10 26.53 2 0 -7.62 -999 ? CL CL B 288s >VAL^B 49 -34.66 69.42 24.21 -36.46 70.69 24.14 -35.56 70.06 24.18 3 0 4.22 -999 ? CL CL B 288 >GLY^B 50 -33.44 70.37 27.70 -32.90 70.01 27.17 -33.17 70.19 27.43 1 0 7.58 -999 ? CL CL B 288 >ASP^B 51 -30.13 66.92 26.63 -31.35 65.32 27.30 -30.74 66.12 26.96 2 0 7.70 -999 ? CL CL B 288 >SER^B 52 -26.81 69.58 27.17 -24.42 69.68 27.41 -25.62 69.63 27.29 2 0 13.80 -999 ? CL CL B 288 >ALA^B 53 -25.74 70.55 23.63 -25.73 72.00 23.05 -25.74 71.27 23.34 2 0 12.29 -999 ? CL CL B 288 >TYR^B 54 -21.13 71.51 24.61 -20.79 73.93 23.20 -20.96 72.72 23.91 3 0 17.02 -999 ? CL CL B 288 >GLY^B 55 -20.92 65.89 25.82 -21.33 65.94 25.17 -21.12 65.91 25.49 1 0 16.31 -999 ? CL CL B 288 >TRP^B 56 -25.11 65.67 23.45 -26.82 62.71 25.41 -25.97 64.19 24.43 3 0 11.32 -999 ? CL CL B 288 >ALA^B 57 -20.17 61.44 20.85 -19.69 60.03 21.19 -19.93 60.74 21.02 2 0 15.32 -999 ? K K B 289 >GLY^B 58 -21.92 62.93 17.82 -21.37 63.50 18.12 -21.65 63.22 17.97 1 0 11.76 -999 ? K K B 289 >ASP^B 59 -20.94 65.70 14.26 -20.71 67.42 12.99 -20.83 66.56 13.62 2 0 13.46 -999 ? K K B 289 >HIS^B 60 -24.19 69.29 12.34 -22.97 70.74 11.42 -23.58 70.01 11.88 3 0 12.22 -999 ? K K B 289 >VAL^B 61 -27.15 65.82 16.55 -26.81 64.15 17.85 -26.98 64.99 17.20 3 0 6.81 -999 ? K K B 289 >GLU^B 62 -30.69 67.71 13.89 -31.45 67.66 11.88 -31.07 67.69 12.89 2 0 -5.68 -999 ? K K B 289s >PRO^B 63 -32.78 68.56 19.80 -32.44 66.53 18.90 -32.61 67.54 19.35 3 0 4.98 -999 ? CL CL B 288 >GLY^B 64 -36.07 64.24 19.19 -35.46 64.25 18.63 -35.76 64.25 18.91 1 0 -3.75 -999 ? CL CL B 288s >VAL^B 65 -37.64 63.83 15.77 -39.44 62.58 15.56 -38.54 63.21 15.67 3 0 5.17 -999 ? K K B 289 >SER^B 66 -36.25 65.37 12.59 -33.91 65.07 13.10 -35.08 65.22 12.85 2 0 -2.73 -999 ? K K B 289s >VAL^B 67 -38.85 66.28 9.97 -40.89 66.71 10.60 -39.87 66.49 10.28 3 0 8.71 -999 ? K K B 289 >MET?B 68 -38.00 66.82 6.35 -36.04 63.51 4.38 -37.02 65.17 5.37 2 0 9.15 -999 ? O4 SO4 A 283 >ALA^B 69 -40.00 67.84 3.30 -39.62 69.00 2.37 -39.81 68.42 2.83 2 0 9.93 -999 ? O3 SO4 B 283 >ARG^B 70 -45.66 65.13 1.59 -47.95 66.15 -0.22 -46.80 65.64 0.69 2 0 8.50 -999 ? O2 SO4 B 283 >ARG^B 71 -42.75 67.31 -4.50 -44.76 65.14 -3.57 -43.76 66.23 -4.03 2 0 3.94 -999 ? O2 SO4 B 283 >LYS^B 72 -37.45 69.79 -2.62 -32.49 71.48 -3.58 -34.97 70.63 -3.10 2 0 11.28 -999 ? O4 SO4 B 283 >GLU^B 73 -40.82 71.47 -6.08 -40.19 69.41 -6.43 -40.50 70.44 -6.26 2 0 3.97 -999 ? O4 SO4 B 283 >GLU^B 74 -43.84 70.49 -1.00 -44.95 68.71 -0.70 -44.40 69.60 -0.85 2 0 7.92 -999 ? O3 SO4 B 283 >GLU^B 75 -36.86 70.93 1.20 -34.86 70.41 0.72 -35.86 70.67 0.96 2 0 11.38 -999 ? O4 SO4 B 283 >ILE^B 76 -38.90 77.48 0.51 -38.26 78.49 -0.28 -38.58 77.98 0.11 3 0 14.58 -999 ? O4 SO4 B 283 >PRO^B 77 -43.27 75.40 1.40 -41.94 76.54 2.84 -42.61 75.97 2.12 3 0 13.22 -999 ? K K C 288 >LEU^B 78 -40.89 72.54 5.46 -40.63 70.85 6.83 -40.76 71.69 6.14 3 0 14.29 -999 ? K K B 289 >MET?B 79 -38.51 75.86 6.88 -36.18 73.65 7.67 -37.35 74.75 7.27 2 0 12.94 -999 ? K K B 289 >THR^B 80 -40.06 79.31 6.66 -39.94 80.70 5.00 -40.00 80.00 5.83 2 0 16.53 -999 ? K K C 288 >LEU^B 81 -44.75 78.46 7.53 -45.67 79.70 5.95 -45.21 79.08 6.74 3 0 11.76 -999 ? K K C 288 >SER^B 82 -42.62 76.43 11.08 -42.42 74.33 9.84 -42.52 75.38 10.46 2 0 14.03 -999 ? O1 SO4 B 285 >CYH^B 83 -42.22 78.28 14.37 -43.18 80.69 13.24 -42.70 79.49 13.81 2 0 13.57 -999 ? O1 SO4 B 285 >ILE^B 84 -39.40 77.72 18.29 -38.03 77.66 18.74 -38.72 77.69 18.52 3 0 11.73 -999 ? CL CL B 288 >GLY^B 85 -43.56 76.01 19.88 -43.60 75.87 19.08 -43.58 75.94 19.48 1 0 11.77 -999 ? CL CL B 288 >ASN^B 86 -45.83 75.41 15.52 -45.88 77.45 14.90 -45.86 76.43 15.21 2 0 9.95 -999 ? O1 SO4 B 285 >GLU^B 87 -50.31 70.90 18.03 -52.35 71.13 18.53 -51.33 71.02 18.28 2 0 6.73 -999 ? O1 SO4 B 285 >VAL^B 88 -47.18 69.03 15.53 -45.07 68.81 14.98 -46.12 68.92 15.26 3 0 11.52 -999 ? O1 SO4 B 285 >ILE^B 89 -50.92 66.32 14.56 -52.29 66.56 14.92 -51.61 66.44 14.74 3 0 9.82 -999 ? O1 SO4 B 285 >VAL^B 90 -48.41 62.57 13.70 -47.04 61.10 14.63 -47.72 61.83 14.17 3 0 9.10 -999 ? O4 SO4 B 284 >MET?B 91 -50.64 61.75 10.73 -52.59 64.36 11.32 -51.61 63.05 11.02 2 0 8.66 -999 ? O4 SO4 B 284 >SER^B 92 -49.65 58.16 9.86 -47.80 58.27 8.28 -48.72 58.21 9.07 2 0 -4.79 -999 ? O2 SO4 B 284s >GLY^B 93 -47.99 55.07 11.35 -48.72 55.37 11.66 -48.36 55.22 11.51 1 0 -3.32 -999 ? O1 SO4 B 284s >ASP^B 94 -47.35 52.55 15.45 -47.02 50.82 14.27 -47.19 51.68 14.86 2 0 6.50 -999 ? O4 SO4 A 284 >ALA^B 95 -48.20 56.90 16.68 -46.86 57.55 16.96 -47.53 57.22 16.82 2 0 8.98 -999 ? O1 SO4 B 284 >LYS^B 96 -50.91 58.44 14.55 -54.88 56.94 10.09 -52.90 57.69 12.32 2 0 -2.99 -999 ? O4 SO4 B 284s >GLY^B 97 -52.69 61.20 16.51 -51.89 61.13 16.62 -52.29 61.16 16.57 1 0 9.24 -999 ? O4 SO4 B 284 >SER^B 98 -49.77 61.90 18.87 -48.75 59.73 19.31 -49.26 60.82 19.09 2 0 11.36 -999 ? O1 SO4 B 284 >ARG^B 99 -52.44 67.17 19.95 -54.91 67.44 18.08 -53.67 67.31 19.02 2 0 8.76 -999 ? O1 SO4 B 285 >GLY^B 100 -45.71 67.38 19.94 -46.28 67.85 19.53 -45.99 67.61 19.74 1 0 9.22 -999 ? CL CL B 288 >PHE^B 101 -43.27 71.33 21.78 -41.38 70.73 23.83 -42.33 71.03 22.81 3 0 7.14 -999 ? CL CL B 288 >VAL^B 102 -41.46 72.34 17.28 -41.59 73.32 15.30 -41.53 72.83 16.29 3 0 9.66 -999 ? CL CL B 288 >THR^B 103 -38.22 72.85 19.18 -37.66 70.85 19.77 -37.94 71.85 19.48 2 0 4.83 -999 ? CL CL B 288 >GLY^B 104 -36.13 74.18 16.34 -36.69 73.69 16.00 -36.41 73.94 16.17 1 0 9.43 -999 ? CL CL B 288 >LYS^B 105 -35.13 73.98 12.71 -38.75 78.82 10.64 -36.94 76.40 11.68 2 0 16.75 -999 ? CL CL B 288 >HIS^B 106 -29.81 71.91 11.03 -27.79 71.92 10.48 -28.80 71.91 10.76 3 0 10.54 -999 ? K K B 289 >GLY^B 107 -30.99 74.69 7.50 -30.51 74.16 7.90 -30.75 74.42 7.70 1 0 13.79 -999 ? K K B 289 >GLY^B 108 -28.98 72.90 4.84 -29.83 72.74 4.99 -29.40 72.82 4.92 1 0 14.71 -999 ? K K B 289 >VAL^B 109 -30.65 69.53 5.14 -29.71 68.41 6.71 -30.18 68.97 5.92 3 0 11.31 -999 ? K K B 289 >ASN^B 110 -34.31 71.99 4.70 -33.40 73.68 3.78 -33.85 72.83 4.24 2 0 15.33 -999 ? K K B 289 >HIS^B 111 -33.69 67.64 8.99 -32.83 66.04 7.93 -33.26 66.84 8.46 3 0 7.62 -999 ? K K B 289 >VAL^B 112 -37.76 70.90 11.48 -39.62 71.99 11.18 -38.69 71.44 11.33 3 0 10.27 -999 ? K K B 289 >LEU^B 113 -35.83 69.83 15.62 -33.88 69.63 14.66 -34.86 69.73 15.14 3 0 6.29 -999 ? K K B 289 >VAL^B 114 -39.92 68.17 17.12 -41.75 67.82 15.98 -40.83 67.99 16.55 3 0 6.93 -999 ? CL CL B 288 >HIS^B 115 -40.47 67.28 23.17 -40.58 66.23 24.98 -40.53 66.75 24.08 3 0 -4.33 -999 ? CL CL B 288s >PHE^B 116 -43.60 63.57 19.10 -44.39 64.39 16.55 -44.00 63.98 17.82 3 0 8.77 -999 ? CL CL B 288 >GLU^B 117 -45.09 63.61 26.44 -43.41 64.33 27.61 -44.25 63.97 27.03 2 0 9.03 -999 ? CL CL B 288 >GLU^B 118 -39.39 58.20 26.59 -38.25 58.04 28.36 -38.82 58.12 27.47 2 0 10.82 -999 ? CL CL B 288 >GLU^B 119 -44.80 57.47 27.29 -45.05 59.64 27.48 -44.93 58.55 27.38 2 0 12.18 -999 ? CL CL B 288 >VAL^B 120 -44.39 58.13 21.44 -45.36 59.95 20.75 -44.87 59.04 21.10 3 0 11.17 -999 ? CL CL B 288 >LEU^B 121 -39.54 58.30 20.87 -38.83 60.37 20.90 -39.19 59.33 20.88 3 0 7.79 -999 ? CL CL B 288 >GLY^B 122 -40.72 54.05 20.19 -41.31 54.49 19.87 -41.01 54.27 20.03 1 0 12.98 -999 ? K K B 289 >LYS^B 123 -43.79 53.87 17.95 -47.36 53.85 22.49 -45.58 53.86 20.22 2 0 13.48 -999 ? O1 SO4 B 284 >LEU^B 124 -41.85 57.56 15.53 -42.85 59.35 16.18 -42.35 58.45 15.85 3 0 10.35 -999 ? K K B 289 >MET?B 125 -40.94 55.25 12.00 -39.22 52.75 10.44 -40.08 54.00 11.22 2 0 10.18 -999 ? O4 SO4 A 284 >VAL^B 126 -38.87 57.10 9.42 -36.73 57.20 8.90 -37.80 57.15 9.16 3 0 9.99 -999 ? K K B 289 >GLY^B 127 -41.26 58.22 6.66 -41.47 58.35 7.45 -41.36 58.28 7.05 1 0 10.32 -999 ? O2 SO4 B 284 >ASP^B 128 -44.35 58.45 10.52 -44.44 56.34 11.09 -44.39 57.39 10.81 2 0 6.68 -999 ? O1 SO4 B 284 >LYS^B 129 -46.33 61.73 7.96 -50.76 59.94 3.81 -48.54 60.84 5.88 2 0 6.00 -999 ? O2 SO4 B 284 >ILE^B 130 -44.69 65.30 10.46 -44.64 65.01 11.85 -44.66 65.15 11.15 3 0 12.10 -999 ? O4 SO4 B 284 >LEU^B 131 -49.92 67.75 10.44 -51.52 69.12 10.03 -50.72 68.43 10.24 3 0 9.51 -999 ? O1 SO4 B 285 >ILE^B 132 -45.69 71.75 11.39 -44.46 71.88 11.48 -45.08 71.82 11.44 3 0 11.54 -999 ? O1 SO4 B 285 >LYS^B 133 -49.81 73.74 12.36 -55.39 72.66 13.98 -52.60 73.20 13.17 2 0 -2.79 -999 ? O1 SO4 B 285s >ALA^B 134 -47.62 76.64 11.36 -46.93 76.64 10.01 -47.28 76.64 10.68 2 0 9.84 -999 ? O1 SO4 B 285 >TRP^B 135 -50.78 81.64 14.02 -51.15 81.49 17.90 -50.97 81.57 15.96 3 0 7.86 -999 ? O1 SO4 B 285 >GLY^B 136 -46.11 82.97 13.99 -46.19 82.98 13.21 -46.15 82.98 13.60 1 0 12.16 -999 ? O1 SO4 B 285 >GLN^B 137 -42.91 82.67 9.92 -41.03 83.14 10.81 -41.97 82.91 10.36 2 0 16.91 -999 ? O1 SO4 B 285 >GLY^B 138 -45.89 87.96 10.47 -45.56 87.74 11.21 -45.73 87.85 10.84 1 0 14.09 -999 ? O1 SO4 B 286 >LEU^B 139 -45.32 87.62 15.34 -46.12 87.62 17.39 -45.72 87.62 16.37 3 0 13.46 -999 ? O1 SO4 B 286 >LYS^B 140 -45.33 92.22 15.19 -45.14 95.25 9.56 -45.24 93.73 12.38 2 0 9.23 -999 ? O1 SO4 B 286 >LEU^B 141 -43.52 94.14 19.21 -42.61 92.38 20.06 -43.07 93.26 19.63 3 0 10.48 -999 ? O1 SO4 B 286 >LEU^B 142 -48.69 97.03 17.94 -49.87 96.07 16.41 -49.28 96.55 17.17 3 0 4.16 -999 ? O2 SO4 B 286 >ASP^B 143 -45.75 99.15 22.00 -47.76 99.42 22.42 -46.75 99.29 22.21 2 0 6.13 -999 ? O3 SO4 B 286 >HIS^B 144 -41.69 97.50 21.81 -42.13 97.97 23.80 -41.91 97.74 22.80 3 0 10.78 -999 ? O1 SO4 B 286 >PRO^B 145 -42.81 100.75 15.82 -42.09 98.68 16.35 -42.45 99.72 16.09 3 0 7.17 -999 ? O1 SO4 B 286 >ASP^B 146 -37.31 99.79 15.98 -35.57 100.18 14.74 -36.44 99.98 15.36 2 0 14.04 -999 ? O1 SO4 B 286 >VAL^B 147 -37.93 95.28 17.34 -37.52 95.02 19.41 -37.72 95.15 18.37 3 0 13.26 -999 ? O1 SO4 B 286 >LYS^B 148 -38.50 92.42 14.91 -39.14 93.15 9.23 -38.82 92.78 12.07 2 0 14.32 -999 ? O1 SO4 B 286 >VAL^B 149 -39.74 89.03 16.05 -41.10 89.71 17.62 -40.42 89.37 16.83 3 0 14.45 -999 ? O1 SO4 B 286 >MET?B 150 -39.90 85.79 14.13 -35.97 86.31 12.45 -37.94 86.05 13.29 2 0 19.93 -999 ? O1 SO4 B 286 >ASN^B 151 -38.28 81.74 14.19 -37.32 82.09 12.35 -37.80 81.92 13.27 2 0 18.21 -999 ? CL CL B 288 >ILE^B 152 -41.16 82.83 18.44 -41.14 82.70 19.26 -41.15 82.77 18.85 3 0 16.81 -999 ? O1 SO4 B 285 >ASP^B 153 -45.50 79.21 18.78 -47.53 78.85 19.15 -46.52 79.03 18.97 2 0 9.96 -999 ? O1 SO4 B 285 >PRO^B 154 -48.11 83.82 17.54 -46.88 83.07 19.28 -47.49 83.44 18.41 3 0 12.09 -999 ? O1 SO4 B 285 >ASP^B 155 -49.27 80.43 22.75 -51.22 80.80 21.92 -50.25 80.62 22.33 2 0 9.98 -999 ? O4 SO4 B 285 >LEU^B 156 -43.96 79.40 22.59 -42.26 78.34 23.44 -43.11 78.87 23.01 3 0 13.81 -999 ? CL CL B 288 >PHE^B 157 -43.24 86.24 21.93 -42.12 88.79 22.12 -42.68 87.51 22.03 3 0 15.99 -999 ? O1 SO4 B 286 >GLU^B 158 -47.57 86.31 25.18 -49.37 86.01 24.15 -48.47 86.16 24.67 2 0 15.43 -999 ? O4 SO4 B 285 >LYS^B 159 -44.02 82.42 28.32 -47.65 77.32 26.97 -45.83 79.87 27.65 2 0 14.77 -999 ? O4 SO4 B 285 >LEU^B 160 -39.85 83.97 26.44 -39.60 82.48 24.88 -39.72 83.23 25.66 3 0 17.24 -999 ? CL CL B 288 >GLY^B 161 -40.37 85.89 30.79 -40.35 86.14 30.01 -40.36 86.01 30.40 1 0 21.47 -999 ? CL CL B 288 >ILE^B 162 -40.12 88.84 26.94 -39.62 88.91 25.57 -39.87 88.88 26.25 3 0 18.43 -999 ? O1 SO4 B 286 >GLN^B 163 -41.21 91.01 32.54 -40.67 90.96 34.60 -40.94 90.98 33.57 2 0 22.44 -999 ? O3 SO4 B 286 >GLU^B 164 -43.01 96.81 27.00 -44.90 96.64 25.98 -43.95 96.72 26.49 2 0 11.38 -999 ? O3 SO4 B 286 >LYS^B 165 -40.23 98.03 31.30 -39.29 99.89 36.68 -39.76 98.96 33.99 2 0 22.48 -999 ? O3 SO4 B 286 >ASN^B 166 -38.56 102.05 31.13 -39.10 102.77 33.03 -38.83 102.41 32.08 2 0 19.59 -999 ? O3 SO4 B 286 >GLY^B 167 -40.05 101.18 26.52 -39.59 100.75 27.04 -39.82 100.96 26.78 1 0 14.14 -999 ? O3 SO4 B 286 >LYS^B 168 -37.22 98.63 26.83 -32.23 101.65 26.85 -34.72 100.14 26.84 2 0 20.63 -999 ? O1 SO4 B 286 >ILE^B 169 -37.96 94.40 24.89 -38.90 93.91 23.90 -38.43 94.15 24.40 3 0 15.47 -999 ? O1 SO4 B 286 >HIS^B 170 -35.94 94.43 30.90 -35.30 96.29 31.61 -35.62 95.36 31.25 3 0 21.40 -999 ? O3 SO4 B 286 >VAL^B 171 -35.24 89.23 27.90 -35.39 88.85 25.74 -35.32 89.04 26.82 3 0 20.23 -999 ? CL CL B 287 >PRO^B 172 -36.26 86.35 31.12 -34.44 86.86 29.80 -35.35 86.61 30.46 3 0 21.73 -999 ? CL CL B 288 >VAL^B 173 -31.01 84.56 28.59 -30.27 86.27 27.43 -30.64 85.41 28.01 3 0 17.50 -999 ? CL CL B 287 >VAL^B 174 -28.47 81.93 29.70 -29.10 79.91 28.94 -28.78 80.92 29.32 3 0 17.91 -999 ? CL CL B 288 >ALA^B 175 -25.59 83.54 27.84 -24.73 82.36 27.27 -25.16 82.95 27.55 2 0 14.39 -999 ? CL CL B 287 >LYS^B 176 -24.60 86.52 25.73 -25.87 90.87 30.16 -25.24 88.69 27.95 2 0 14.83 -999 ? CL CL B 287 >ILE^B 177 -23.09 84.32 21.90 -23.37 83.06 21.53 -23.23 83.69 21.71 3 0 9.84 -999 ? CL CL B 287 >PRO^B 178 -18.38 86.92 22.48 -20.33 87.25 21.35 -19.35 87.08 21.92 3 0 5.54 -999 ? CL CL B 287 >ALA^B 179 -20.51 88.28 17.16 -20.42 89.63 16.42 -20.46 88.95 16.79 2 0 3.92 -999 ? CL CL B 287 >HIS^B 180 -15.53 86.99 18.38 -15.14 87.03 20.45 -15.34 87.01 19.41 3 0 -4.09 -999 ? CL CL B 287s >MET?B 181 -18.43 83.25 17.96 -16.41 82.07 20.29 -17.42 82.66 19.12 2 0 8.73 -999 ? CL CL B 287 >MET?B 182 -21.05 82.95 15.16 -23.58 83.04 17.31 -22.31 82.99 16.23 2 0 9.97 -999 ? CL CL B 287 >GLY^B 183 -20.10 80.84 12.15 -20.91 80.90 12.22 -20.51 80.87 12.19 1 0 11.83 -999 ? CL CL B 287 >SER^B 184 -21.85 78.55 9.69 -22.61 76.48 8.72 -22.23 77.51 9.20 2 0 17.85 -999 ? CL CL B 287 >GLY^B 185 -25.11 80.00 8.34 -24.48 80.54 8.36 -24.80 80.27 8.35 1 0 16.55 -999 ? CL CL B 287 >ILE^B 186 -22.88 84.36 8.73 -22.17 85.40 9.48 -22.52 84.88 9.11 3 0 12.05 -999 ? CL CL B 287 >GLY^B 187 -25.38 85.05 4.95 -25.82 84.55 5.32 -25.60 84.80 5.13 1 0 16.60 -999 ? CL CL B 287 >ALA^B 188 -28.36 82.77 4.47 -28.92 81.75 5.46 -28.64 82.26 4.97 2 0 19.52 -999 ? CL CL B 287 >SER^B 189 -31.09 84.65 2.56 -32.47 85.10 0.66 -31.78 84.87 1.61 2 0 22.77 -999 ? O4 SO4 B 283 >SER^B 190 -33.52 84.80 5.47 -35.85 84.79 5.98 -34.69 84.79 5.72 2 0 21.75 -999 ? K K C 288 >SER^B 191 -33.32 84.43 9.23 -34.05 86.64 9.77 -33.68 85.54 9.50 2 0 19.38 -999 ? CL CL B 287 >ALA^B 192 -36.87 83.07 9.01 -37.98 83.76 8.21 -37.43 83.42 8.61 2 0 20.01 -999 ? K K C 288 >SER^B 193 -35.77 79.88 7.34 -35.18 80.75 5.14 -35.48 80.31 6.24 2 0 20.03 -999 ? K K B 289 >THR^B 194 -32.61 78.64 9.03 -30.63 79.00 8.18 -31.62 78.82 8.60 2 0 17.19 -999 ? K K B 289 >ASP^B 195 -30.28 77.21 12.97 -29.41 75.53 11.95 -29.85 76.37 12.46 2 0 13.01 -999 ? K K B 289 >TYR^B 196 -26.43 82.23 12.51 -26.54 84.76 13.76 -26.49 83.50 13.14 3 0 12.82 -999 ? CL CL B 287 >ASP^B 197 -23.03 77.12 13.79 -23.98 75.40 13.09 -23.50 76.26 13.44 2 0 15.25 -999 ? K K B 289 >ILE^B 198 -22.79 79.05 19.10 -23.27 79.41 20.36 -23.03 79.23 19.73 3 0 12.87 -999 ? CL CL B 287 >MET?B 199 -18.72 77.88 17.00 -16.35 79.88 14.02 -17.54 78.88 15.51 2 0 11.48 -999 ? CL CL B 287 >ALA^B 200 -17.80 77.25 20.61 -18.60 77.83 21.80 -18.20 77.54 21.21 2 0 13.28 -999 ? CL CL B 287 >SER^B 201 -16.01 73.89 21.00 -13.78 74.08 21.81 -14.90 73.98 21.41 2 0 17.15 -999 ? CL CL B 287 >ASN^B 202 -15.41 73.90 25.65 -14.03 72.33 25.09 -14.72 73.12 25.37 2 0 19.68 -999 ? CL CL B 287 >PRO^B 203 -19.78 73.81 27.99 -18.94 75.28 26.49 -19.36 74.54 27.24 3 0 18.49 -999 ? CL CL B 287 >GLU^B 204 -15.95 75.75 30.80 -16.95 73.95 30.09 -16.45 74.85 30.44 2 0 20.38 -999 ? CL CL B 287 >ASP^B 205 -15.41 78.73 24.31 -13.89 77.26 24.21 -14.65 77.99 24.26 2 0 14.89 -999 ? CL CL B 287 >LEU^B 206 -20.29 80.60 25.61 -20.96 80.18 23.59 -20.63 80.39 24.60 3 0 12.49 -999 ? CL CL B 287 >GLY^B 207 -18.41 81.86 29.81 -18.90 81.27 29.57 -18.66 81.56 29.69 1 0 14.53 -999 ? CL CL B 287 >VAL^B 208 -20.92 79.25 31.06 -22.58 79.82 29.73 -21.75 79.54 30.39 3 0 17.05 -999 ? CL CL B 287 >ALA^B 209 -20.67 75.78 32.62 -21.09 75.44 34.07 -20.88 75.61 33.35 2 0 21.65 -999 ? CL CL B 288 >ASP^B 210 -24.13 73.34 30.90 -24.85 71.77 29.63 -24.49 72.56 30.26 2 0 15.05 -999 ? CL CL B 288 >LEU^B 211 -24.66 75.85 25.90 -25.52 77.53 24.81 -25.09 76.69 25.35 3 0 15.75 -999 ? CL CL B 288 >LYS^B 212 -28.53 73.24 26.69 -27.88 73.49 31.94 -28.21 73.37 29.32 2 0 14.99 -999 ? CL CL B 288 >LEU^B 213 -30.95 71.03 23.24 -29.57 69.92 22.03 -30.26 70.48 22.64 3 0 7.56 -999 ? CL CL B 288 >GLY^B 214 -33.66 74.81 24.04 -32.93 75.07 24.18 -33.30 74.94 24.11 1 0 8.96 -999 ? CL CL B 288 >ASP^B 215 -30.21 77.46 26.26 -29.90 76.50 28.13 -30.06 76.98 27.20 2 0 13.48 -999 ? CL CL B 288 >ILE^B 216 -33.62 81.87 25.70 -34.89 82.35 25.60 -34.26 82.11 25.65 3 0 16.08 -999 ? CL CL B 288 >VAL^B 217 -29.31 83.19 24.22 -28.22 81.60 23.13 -28.77 82.39 23.67 3 0 15.26 -999 ? CL CL B 287 >ALA^B 218 -28.39 86.67 23.11 -28.21 87.86 24.17 -28.30 87.27 23.64 2 0 12.91 -999 ? CL CL B 287 >ILE^B 219 -26.36 86.67 18.68 -26.17 85.72 17.59 -26.27 86.20 18.14 3 0 10.17 -999 ? CL CL B 287 >GLN^B 220 -23.60 90.61 22.99 -22.05 90.49 24.53 -22.82 90.55 23.76 2 0 8.03 -999 ? CL CL B 287 >ASP^B 221 -22.22 93.16 17.53 -21.55 94.25 19.23 -21.88 93.70 18.38 2 0 5.91 -999 ? CL CL B 287 >HIS^B 222 -24.37 88.72 14.54 -22.69 87.81 13.71 -23.53 88.27 14.13 3 0 7.99 -999 ? CL CL B 287 >ASP^B 223 -28.43 93.40 12.18 -30.19 94.38 11.52 -29.31 93.89 11.85 2 0 15.24 -999 ? CL CL B 287 >ASN^B 224 -31.07 88.08 12.63 -29.18 87.15 12.85 -30.12 87.61 12.74 2 0 13.68 -999 ? CL CL B 287 >SER^B 225 -33.81 91.45 10.38 -32.78 93.52 9.54 -33.30 92.48 9.96 2 0 18.21 -999 ? CL CL B 287 >TYR^B 226 -34.35 92.21 6.05 -36.38 94.07 6.57 -35.37 93.14 6.31 3 0 18.57 -999 ? O1 SO4 B 286 >GLY^B 227 -30.51 87.84 5.97 -30.66 88.25 6.65 -30.59 88.05 6.31 1 0 18.40 -999 ? CL CL B 287 >VAL^B 228 -28.56 86.01 8.65 -28.87 83.99 9.37 -28.72 85.00 9.01 3 0 15.86 -999 ? CL CL B 287 >GLY^B 229 -25.67 87.36 10.73 -25.97 87.87 10.23 -25.82 87.61 10.48 1 0 11.86 -999 ? CL CL B 287 >LYS^B 230 -25.05 90.97 9.70 -22.69 94.42 5.99 -23.87 92.70 7.85 2 0 14.03 -999 ? CL CL B 287 >TYR^B 231 -20.21 93.12 12.99 -19.18 94.63 15.05 -19.70 93.88 14.02 3 0 6.00 -999 ? CL CL B 287 >ARG^B 232 -26.77 97.97 12.27 -28.71 98.01 14.69 -27.74 97.99 13.48 2 0 14.29 -999 ? CL CL B 287 >LYS^B 233 -22.17 97.40 16.33 -17.95 99.21 18.89 -20.06 98.31 17.61 2 0 8.75 -999 ? CL CL B 287 >GLY^B 234 -24.98 97.82 18.87 -25.06 97.23 18.34 -25.02 97.52 18.60 1 0 10.78 -999 ? CL CL B 287 >ALA^B 235 -27.41 95.42 17.24 -27.29 94.81 15.82 -27.35 95.11 16.53 2 0 11.35 -999 ? CL CL B 287 >VAL^B 236 -28.60 92.50 19.39 -29.51 92.43 21.45 -29.06 92.46 20.42 3 0 12.34 -999 ? CL CL B 287 >SER^B 237 -30.40 89.24 18.49 -29.82 89.24 16.13 -30.11 89.24 17.31 2 0 12.99 -999 ? CL CL B 287 >ILE^B 238 -33.49 87.14 21.50 -33.07 87.28 22.90 -33.28 87.21 22.20 3 0 17.03 -999 ? CL CL B 287 >GLY^B 239 -32.36 83.08 19.76 -32.28 83.12 20.56 -32.32 83.10 20.16 1 0 17.08 -999 ? CL CL B 287 >VAL^B 240 -32.98 79.48 20.77 -35.01 78.73 21.25 -34.00 79.11 21.01 3 0 12.79 -999 ? CL CL B 288 >VAL^B 241 -30.35 76.69 20.80 -28.53 76.48 21.95 -29.44 76.58 21.37 3 0 12.34 -999 ? CL CL B 288 >VAL^B 242 -31.59 73.96 18.41 -32.26 75.33 16.79 -31.93 74.65 17.60 3 0 10.31 -999 ? CL CL B 288 >HIS^B 243 -27.59 71.77 15.63 -26.16 72.91 14.60 -26.88 72.34 15.11 3 0 10.89 -999 ? K K B 289 >SER^B 244 -25.83 69.79 19.42 -24.76 67.77 18.49 -25.29 68.78 18.95 2 0 10.08 -999 ? K K B 289 >ALA^B 245 -22.13 70.63 19.40 -21.25 70.31 20.60 -21.69 70.47 20.00 2 0 14.83 -999 ? K K B 289 >CYH^B 246 -20.16 69.97 16.22 -22.35 71.00 14.77 -21.26 70.49 15.49 2 0 13.29 -999 ? K K B 289 >VAL^B 247 -16.64 68.73 15.42 -16.96 66.53 15.19 -16.80 67.63 15.30 3 0 17.07 -999 ? K K B 289 >SER^B 248 -15.75 70.67 12.23 -16.55 69.00 10.65 -16.15 69.84 11.44 2 0 18.30 -999 ? K K B 289 >ALA^B 249 -14.35 74.18 11.87 -13.10 74.57 10.99 -13.72 74.38 11.43 2 0 17.96 -999 ? CL CL B 287 >GLY^B 250 -16.97 76.90 11.90 -17.14 76.21 12.25 -17.06 76.56 12.07 1 0 15.03 -999 ? CL CL B 287 >HIS^B 251 -20.14 73.49 11.22 -20.53 73.62 9.15 -20.34 73.55 10.19 3 0 17.20 -999 ? K K B 289 >GLY^B 252 -21.35 74.24 16.76 -21.96 74.38 16.16 -21.66 74.31 16.46 1 0 16.12 -999 ? K K B 289 >PRO^B 253 -23.50 74.35 20.58 -23.98 74.44 18.37 -23.74 74.39 19.48 3 0 15.04 -999 ? K K B 289 >GLY^B 254 -27.34 75.92 16.19 -27.38 75.95 17.02 -27.36 75.93 16.60 1 0 13.73 -999 ? K K B 289 >VAL^B 255 -29.34 79.01 17.02 -28.51 80.60 18.35 -28.93 79.81 17.68 3 0 15.90 -999 ? CL CL B 288 >VAL^B 256 -32.73 79.99 15.57 -34.38 78.79 14.76 -33.56 79.39 15.17 3 0 14.80 -999 ? CL CL B 288 >VAL^B 257 -33.35 83.78 15.91 -32.24 85.55 15.17 -32.79 84.66 15.54 3 0 17.01 -999 ? CL CL B 287 >ILE^B 258 -37.23 84.07 18.76 -37.21 83.12 19.88 -37.22 83.59 19.32 3 0 17.16 -999 ? CL CL B 288 >MET?B 259 -35.97 88.57 18.01 -36.97 90.81 21.58 -36.47 89.69 19.79 2 0 16.94 -999 ? O1 SO4 B 286 >THR^B 260 -33.66 91.22 16.59 -32.88 91.33 14.55 -33.27 91.27 15.57 2 0 16.26 -999 ? CL CL B 287 >GLY^B 261 -33.12 94.97 17.06 -32.46 94.54 17.37 -32.79 94.76 17.21 1 0 16.71 -999 ? CL CL B 287 >ASP^B 262 -31.38 99.11 18.73 -31.46 99.88 16.75 -31.42 99.49 17.74 2 0 17.24 -999 ? CL CL B 287 >GLU^B 263 -27.00 98.62 22.15 -24.93 98.56 22.60 -25.97 98.59 22.37 2 0 12.06 -999 ? CL CL B 287 >SER^B 264 -31.08 100.54 23.18 -31.85 101.47 21.11 -31.47 101.01 22.15 2 0 18.54 -999 ? O1 SO4 B 286 >LYS^B 265 -34.37 98.56 22.99 -35.73 101.63 17.84 -35.05 100.09 20.42 2 0 14.05 -999 ? O1 SO4 B 286 >ILE^B 266 -33.38 93.93 22.59 -33.79 92.84 21.69 -33.59 93.38 22.14 3 0 17.22 -999 ? CL CL B 287 >LEU^B 267 -32.19 95.01 28.40 -31.86 97.09 28.49 -32.02 96.05 28.45 3 0 18.94 -999 ? CL CL B 287 >PRO^B 268 -29.60 91.02 25.52 -30.79 91.34 27.33 -30.19 91.18 26.43 3 0 15.49 -999 ? CL CL B 287 >GLU^B 269 -31.55 91.74 32.13 -33.27 92.65 32.86 -32.41 92.19 32.49 2 0 21.93 -999 ? CL CL B 287 >GLU^B 270 -26.06 85.79 31.88 -24.06 86.27 32.11 -25.06 86.03 31.99 2 0 16.11 -999 ? CL CL B 287 >VAL^B 271 -30.16 84.20 34.36 -32.28 84.47 33.72 -31.22 84.33 34.04 3 0 22.10 -999 ? CL CL B 287 >GLU^B 272 -28.50 79.27 37.59 -26.53 79.78 36.91 -27.52 79.53 37.25 2 0 22.35 -999 ? CL CL B 288 >ARG^B 273 -33.85 75.74 34.31 -33.75 73.68 31.95 -33.80 74.71 33.13 2 0 12.57 -999 ? CL CL B 288 >ALA^B 274 -34.01 80.11 30.38 -33.58 81.50 29.91 -33.80 80.80 30.15 2 0 17.13 -999 ? CL CL B 288 >ASN^B 275 -34.49 75.79 28.99 -33.94 74.32 27.56 -34.22 75.06 28.27 2 0 9.90 -999 ? CL CL B 288 >ILE^B 276 -38.17 76.46 24.59 -37.70 76.46 23.23 -37.94 76.46 23.91 3 0 10.07 -999 ? CL CL B 288 >SER^B 277 -38.39 72.80 27.52 -36.62 72.18 29.07 -37.51 72.49 28.30 2 0 9.00 -999 ? CL CL B 288 >ASP^B 278 -39.03 75.55 31.51 -37.16 74.89 32.28 -38.09 75.22 31.90 2 0 13.20 -999 ? CL CL B 288 >TYR^B 279 -41.72 77.93 29.06 -39.69 79.36 30.32 -40.71 78.64 29.69 3 0 14.80 -999 ? CL CL B 288 >LEU^B 280 -43.20 73.12 25.38 -43.48 74.90 24.11 -43.34 74.01 24.74 3 0 10.26 -999 ? CL CL B 288 >MET?C 1 -84.62 81.95 -15.01 -81.98 85.44 -15.15 -83.30 83.69 -15.08 2 0 9.96 -999 ? CL CL C 286 >ARG^C 2 -87.64 79.01 -20.70 -86.31 79.05 -23.51 -86.98 79.03 -22.10 2 0 11.74 -999 ? CL CL C 286 >THR^C 3 -81.69 77.44 -18.28 -80.89 77.46 -16.24 -81.29 77.45 -17.26 2 0 13.79 -999 ? CL CL C 286 >ASN^C 4 -79.28 74.54 -21.23 -77.32 75.02 -20.57 -78.30 74.78 -20.90 2 0 14.23 -999 ? CL CL C 286 >LYS^C 5 -79.47 72.88 -16.73 -83.05 73.72 -12.18 -81.26 73.30 -14.46 2 0 19.48 -999 ? CL CL C 286 >ASP^C 6 -82.38 69.13 -17.94 -83.54 69.73 -16.22 -82.96 69.43 -17.08 2 0 19.48 -999 ? CL CL E 285 >ARG^C 7 -79.38 70.40 -24.30 -77.25 70.71 -26.59 -78.32 70.56 -25.45 2 0 18.13 -999 ? K K E 287 >LEU^C 8 -75.34 70.76 -17.26 -75.24 72.89 -17.81 -75.29 71.82 -17.53 3 0 15.72 -999 ? K K E 287 >VAL^C 9 -72.89 66.95 -17.75 -71.79 65.84 -19.33 -72.34 66.40 -18.54 3 0 9.57 -999 ? K K E 287 >ARG^C 10 -73.56 65.45 -10.60 -76.15 67.11 -10.97 -74.85 66.28 -10.79 2 0 14.43 -999 ? K K E 287 >ILE^C 11 -67.70 64.79 -15.18 -66.55 64.95 -16.07 -67.12 64.87 -15.63 3 0 6.79 -999 ? K K E 287 >SER^C 12 -65.79 63.42 -11.31 -64.84 61.31 -12.18 -65.32 62.37 -11.75 2 0 6.80 -999 ? K K E 287 >VAL^C 13 -62.99 65.95 -10.97 -62.93 67.91 -11.90 -62.96 66.93 -11.44 3 0 11.41 -999 ? K K E 287 >VAL^C 14 -60.17 64.74 -8.72 -59.92 62.65 -9.33 -60.04 63.69 -9.03 3 0 12.46 -999 ? K K E 287 >GLY^C 15 -57.37 66.29 -6.80 -57.78 65.73 -6.34 -57.57 66.01 -6.57 1 0 12.98 -999 ? O3 SO4 C 283 >GLU^C 16 -53.16 66.11 -4.16 -51.52 64.82 -4.44 -52.34 65.46 -4.30 2 0 8.54 -999 ? O2 SO4 B 283 >ILE^C 17 -55.32 68.49 0.86 -56.06 68.88 2.06 -55.69 68.69 1.46 3 0 8.36 -999 ? K K C 288 >ALA^C 18 -52.20 70.97 -1.63 -52.41 72.21 -2.50 -52.30 71.59 -2.06 2 0 7.42 -999 ? K K C 288 >PRO^C 19 -47.87 71.28 -1.20 -49.71 71.60 0.07 -48.79 71.44 -0.56 3 0 9.31 -999 ? K K C 288 >ALA^C 20 -48.71 75.41 1.70 -48.40 75.95 3.09 -48.55 75.68 2.39 2 0 7.53 -999 ? K K C 288 >LYS^C 21 -46.50 76.76 -1.15 -49.43 73.69 -5.83 -47.96 75.22 -3.49 2 0 10.64 -999 ? K K C 288 >MET?C 22 -43.67 79.29 -1.15 -43.57 80.47 2.87 -43.62 79.88 0.86 2 0 12.72 -999 ? K K C 288 >ARG^C 23 -42.79 79.56 -7.30 -42.06 81.03 -9.91 -42.43 80.30 -8.61 2 0 15.52 -999 ? O4 SO4 B 283 >SER^C 24 -39.14 82.19 -1.57 -38.12 84.36 -1.52 -38.63 83.27 -1.54 2 0 19.45 -999 ? K K C 288 >PRO^C 25 -36.86 83.18 1.99 -39.03 82.80 1.49 -37.94 82.99 1.74 3 0 18.81 -999 ? K K C 288 >TYR^C 26 -37.49 87.63 1.60 -35.40 87.88 3.41 -36.45 87.76 2.51 3 0 22.12 -999 ? K K C 288 >SER^C 27 -42.81 88.35 -0.57 -44.63 86.89 0.22 -43.72 87.62 -0.18 2 0 15.00 -999 ? K K C 288 >VAL^C 28 -41.92 91.57 -2.42 -40.33 91.79 -3.95 -41.12 91.68 -3.19 3 0 21.37 -999 ? K K C 288 >THR^C 29 -44.14 94.53 -1.76 -43.61 95.33 0.13 -43.87 94.93 -0.81 2 0 17.49 -999 ? O1 SO4 B 286 >THR^C 30 -45.24 97.42 -4.01 -47.42 97.79 -3.86 -46.33 97.60 -3.93 2 0 19.21 -999 ? CL CL C 287 >GLU^C 31 -44.27 100.87 -0.52 -46.05 99.68 -0.54 -45.16 100.27 -0.53 2 0 16.68 -999 ? O1 SO4 B 286 >GLY^C 32 -39.85 97.25 -3.06 -40.16 97.31 -2.31 -40.01 97.28 -2.68 1 0 21.40 -999 ? O1 SO4 B 286 >THR^C 33 -39.42 95.81 0.45 -40.51 97.20 1.70 -39.97 96.51 1.07 2 0 17.03 -999 ? O1 SO4 B 286 >VAL^C 34 -39.53 92.23 1.64 -37.51 91.56 1.12 -38.52 91.89 1.38 3 0 20.05 -999 ? O1 SO4 B 286 >ARG^C 35 -44.91 92.82 4.30 -47.74 92.43 5.48 -46.32 92.63 4.89 2 0 13.18 -999 ? O1 SO4 B 286 >VAL^C 36 -41.82 87.00 5.54 -40.10 85.82 6.09 -40.96 86.41 5.81 3 0 17.95 -999 ? K K C 288 >ILE^C 37 -46.40 87.16 5.24 -46.48 88.67 4.78 -46.44 87.92 5.01 3 0 14.66 -999 ? K K C 288 >PRO^C 38 -48.36 83.13 7.18 -47.38 83.48 5.20 -47.87 83.30 6.19 3 0 10.92 -999 ? K K C 288 >VAL^C 39 -48.98 82.63 1.29 -47.51 83.33 -0.26 -48.25 82.98 0.51 3 0 9.72 -999 ? K K C 288 >LEU^C 40 -51.53 80.43 -2.13 -50.32 79.99 -3.82 -50.92 80.21 -2.97 3 0 7.66 -999 ? K K C 288 >GLY^C 41 -52.01 76.51 -0.46 -52.25 76.99 0.14 -52.13 76.75 -0.16 1 0 -4.55 -999 ? K K C 288s >GLY^C 42 -52.61 74.20 2.43 -53.23 74.45 2.00 -52.92 74.32 2.21 1 0 -4.27 -999 ? K K C 288s >ILE^C 43 -55.67 72.62 5.85 -55.98 71.49 6.15 -55.83 72.05 6.00 3 0 6.37 -999 ? K K C 288 >THR^C 44 -55.71 77.46 6.27 -55.32 79.26 5.15 -55.51 78.36 5.71 2 0 -3.87 -999 ? K K C 288s >TYR^C 45 -55.75 75.11 10.56 -54.55 72.69 9.84 -55.15 73.90 10.20 3 0 -4.55 -999 ? O1 SO4 B 285s >ASN^C 46 -57.31 81.16 11.63 -55.53 82.13 10.82 -56.42 81.65 11.22 2 0 6.31 -999 ? O2 SO4 B 285 >VAL^C 47 -59.33 82.14 7.26 -57.98 83.51 6.15 -58.65 82.82 6.71 3 0 7.35 -999 ? CL CL C 285 >LYS^C 48 -62.63 81.11 5.76 -65.52 81.88 11.18 -64.07 81.50 8.47 2 0 -8.60 -999 ? CL CL C 285s >VAL^C 49 -65.11 82.22 3.11 -66.81 81.29 2.05 -65.96 81.76 2.58 3 0 4.24 -999 ? CL CL C 285 >GLY^C 50 -67.02 85.20 4.55 -66.20 85.21 4.58 -66.61 85.21 4.57 1 0 7.70 -999 ? CL CL C 285 >ASP^C 51 -62.74 85.89 6.77 -63.17 84.47 8.27 -62.96 85.18 7.52 2 0 7.71 -999 ? CL CL C 285 >SER^C 52 -62.47 89.90 5.19 -61.51 92.06 5.32 -61.99 90.98 5.25 2 0 13.95 -999 ? CL CL C 285 >ALA^C 53 -60.05 89.62 2.24 -60.43 90.02 0.76 -60.24 89.82 1.50 2 0 12.38 -999 ? CL CL C 285 >TYR^C 54 -58.44 94.03 2.31 -58.56 94.65 -0.36 -58.50 94.34 0.98 3 0 16.95 -999 ? CL CL C 285 >GLY^C 55 -56.21 92.63 7.39 -56.12 92.01 6.93 -56.16 92.32 7.16 1 0 11.90 -999 ? O2 SO4 B 286 >TRP^C 56 -57.18 88.03 5.89 -57.94 86.26 9.33 -57.56 87.14 7.61 3 0 11.38 -999 ? CL CL C 285 >ALA^C 57 -50.43 89.25 7.71 -49.69 89.14 9.00 -50.06 89.19 8.35 2 0 12.76 -999 ? O2 SO4 B 286 >GLY^C 58 -50.29 87.18 4.55 -50.42 87.96 4.33 -50.35 87.57 4.44 1 0 11.82 -999 ? K K C 288 >ASP^C 59 -48.80 87.43 0.17 -48.87 87.91 -1.93 -48.84 87.67 -0.88 2 0 13.49 -999 ? K K C 288 >HIS^C 60 -51.39 85.46 -3.88 -51.02 86.58 -5.60 -51.20 86.02 -4.74 3 0 12.15 -999 ? K K C 288 >VAL^C 61 -54.00 83.53 1.35 -53.78 83.79 3.52 -53.89 83.66 2.44 3 0 6.91 -999 ? K K C 288 >GLU^C 62 -55.38 80.32 -1.96 -54.55 78.86 -3.18 -54.97 79.59 -2.57 2 0 -5.66 -999 ? K K C 288s >PRO^C 63 -60.83 81.29 0.89 -59.03 80.54 2.04 -59.93 80.91 1.46 3 0 4.93 -999 ? CL CL C 285 >GLY^C 64 -60.13 76.82 3.81 -59.45 77.06 3.46 -59.79 76.94 3.63 1 0 -3.81 -999 ? CL CL C 285s >VAL^C 65 -58.72 73.87 1.85 -59.13 71.83 2.59 -58.93 72.85 2.22 3 0 5.23 -999 ? K K C 288 >SER^C 66 -56.63 74.28 -1.28 -55.52 76.31 -0.60 -56.07 75.29 -0.94 2 0 -2.74 -999 ? K K C 288s >VAL^C 67 -56.94 71.39 -3.74 -58.76 70.10 -3.70 -57.85 70.74 -3.72 3 0 8.76 -999 ? K K C 288 >MET?C 68 -54.38 70.75 -6.46 -50.32 70.06 -5.11 -52.35 70.41 -5.78 2 0 9.15 -999 ? O2 SO4 B 283 >ALA^C 69 -54.12 68.20 -9.26 -53.95 68.49 -10.77 -54.03 68.34 -10.01 2 0 9.97 -999 ? O4 SO4 C 283 >ARG^C 70 -54.93 61.78 -8.56 -55.56 59.70 -10.75 -55.24 60.74 -9.65 2 0 8.33 -999 ? O2 SO4 C 283 >ARG^C 71 -50.87 62.62 -14.13 -51.16 60.42 -11.92 -51.02 61.52 -13.03 2 0 3.87 -999 ? O2 SO4 C 283 >LYS^C 72 -49.79 68.52 -14.39 -47.72 72.89 -16.92 -48.75 70.71 -15.65 2 0 11.46 -999 ? O4 SO4 C 283 >GLU^C 73 -50.39 65.13 -18.22 -48.64 64.73 -16.95 -49.51 64.93 -17.58 2 0 4.90 -999 ? O4 SO4 C 283 >GLU^C 74 -54.82 64.46 -14.09 -54.92 62.96 -12.59 -54.87 63.71 -13.34 2 0 7.85 -999 ? O2 SO4 C 283 >GLU^C 75 -52.43 71.00 -12.91 -50.75 72.23 -12.72 -51.59 71.61 -12.82 2 0 10.94 -999 ? O4 SO4 C 283 >ILE^C 76 -56.47 71.72 -18.42 -56.08 72.18 -19.67 -56.28 71.95 -19.04 3 0 14.88 -999 ? O4 SO4 C 283 >PRO^C 77 -58.49 67.86 -16.33 -59.24 70.00 -16.30 -58.86 68.93 -16.31 3 0 13.29 -999 ? K K E 287 >LEU^C 78 -58.27 70.43 -11.52 -58.11 70.49 -9.34 -58.19 70.46 -10.43 3 0 14.28 -999 ? K K C 288 >MET?C 79 -59.51 74.27 -12.99 -57.55 75.57 -10.71 -58.53 74.92 -11.85 2 0 12.94 -999 ? K K C 288 >THR^C 80 -62.01 74.31 -15.87 -61.59 74.23 -17.95 -61.80 74.27 -16.91 2 0 16.61 -999 ? K K E 287 >LEU^C 81 -64.79 70.50 -14.86 -65.02 69.62 -16.80 -64.91 70.06 -15.83 3 0 11.93 -999 ? K K E 287 >SER^C 82 -64.91 72.95 -10.99 -63.03 71.73 -10.10 -63.97 72.34 -10.55 2 0 15.09 -999 ? K K C 288 >CYH^C 83 -67.65 75.48 -10.37 -68.74 75.21 -12.89 -68.20 75.34 -11.63 2 0 17.52 -999 ? CL CL C 285 >ILE^C 84 -68.25 79.13 -7.18 -67.63 80.38 -6.76 -67.94 79.76 -6.97 3 0 11.48 -999 ? CL CL C 285 >GLY^C 85 -70.83 75.83 -5.06 -70.31 75.38 -5.49 -70.57 75.61 -5.28 1 0 11.54 -999 ? CL CL C 285 >ASN^C 86 -69.07 71.93 -7.50 -69.81 72.23 -9.52 -69.44 72.08 -8.51 2 0 15.73 -999 ? CL CL C 285 >GLU^C 87 -71.10 67.51 -2.59 -72.63 66.05 -2.68 -71.87 66.78 -2.63 2 0 16.51 -999 ? CL CL C 285 >VAL^C 88 -66.77 68.21 -2.69 -65.03 69.54 -2.85 -65.90 68.87 -2.77 3 0 11.65 -999 ? CL CL C 285 >ILE^C 89 -66.98 63.68 -1.32 -67.88 63.51 -1.60 -67.43 63.59 -1.46 3 0 12.40 -999 ? O2 SO4 C 284 >VAL^C 90 -63.10 63.82 1.10 -62.17 64.76 2.90 -62.63 64.29 2.00 3 0 8.86 -999 ? O4 SO4 C 284 >MET?C 91 -62.08 60.38 -0.28 -64.88 60.20 -2.05 -63.48 60.29 -1.16 2 0 8.90 -999 ? O2 SO4 C 284 >SER^C 92 -59.18 59.39 1.98 -57.17 60.39 1.09 -58.17 59.89 1.54 2 0 -4.48 -999 ? O1 SO4 C 284s >GLY^C 93 -57.64 60.15 5.34 -58.40 59.82 5.29 -58.02 59.99 5.32 1 0 -3.61 -999 ? O4 SO4 C 284s >ASP^C 94 -58.53 61.39 9.92 -56.93 60.18 10.60 -57.73 60.78 10.26 2 0 6.43 -999 ? O4 SO4 B 284 >ALA^C 95 -62.07 62.98 7.41 -61.82 64.49 7.27 -61.95 63.74 7.34 2 0 8.68 -999 ? O4 SO4 C 284 >LYS^C 96 -63.05 60.51 4.71 -64.01 55.43 2.47 -63.53 57.97 3.59 2 0 5.44 -999 ? O2 SO4 C 284 >GLY^C 97 -66.72 61.06 3.74 -66.27 61.73 3.93 -66.49 61.39 3.83 1 0 9.08 -999 ? O4 SO4 C 284 >SER^C 98 -66.84 64.69 4.82 -65.65 64.79 6.88 -66.24 64.74 5.85 2 0 10.78 -999 ? O4 SO4 C 284 >ARG^C 99 -71.56 64.79 1.40 -72.26 62.37 -0.42 -71.91 63.58 0.49 2 0 15.42 -999 ? O2 SO4 C 284 >GLY^C 100 -67.85 70.62 1.47 -68.18 70.18 0.83 -68.02 70.40 1.15 1 0 9.09 -999 ? CL CL C 285 >PHE^C 101 -69.64 75.18 -0.32 -69.64 77.44 1.37 -69.64 76.31 0.52 3 0 7.08 -999 ? CL CL C 285 >VAL^C 102 -66.13 74.90 -3.85 -65.51 74.38 -5.87 -65.82 74.64 -4.86 3 0 9.48 -999 ? CL CL C 285 >THR^C 103 -65.72 78.56 -2.85 -64.71 78.46 -0.94 -65.22 78.51 -1.89 2 0 4.64 -999 ? CL CL C 285 >GLY^C 104 -63.37 79.49 -5.66 -63.21 78.72 -5.48 -63.29 79.11 -5.57 1 0 9.29 -999 ? CL CL C 285 >LYS^C 105 -60.32 78.72 -7.70 -63.58 76.91 -12.96 -61.95 77.81 -10.33 2 0 16.59 -999 ? CL CL C 285 >HIS^C 106 -55.11 81.45 -6.97 -53.53 82.79 -7.27 -54.32 82.12 -7.12 3 0 10.57 -999 ? K K C 288 >GLY^C 107 -54.90 80.11 -11.45 -54.61 80.45 -10.76 -54.75 80.28 -11.11 1 0 13.85 -999 ? K K C 288 >GLY^C 108 -51.11 79.83 -11.76 -51.63 79.17 -11.53 -51.37 79.50 -11.65 1 0 14.82 -999 ? K K C 288 >VAL^C 109 -50.59 77.29 -8.96 -50.44 78.26 -6.98 -50.52 77.78 -7.97 3 0 11.32 -999 ? K K C 288 >ASN^C 110 -53.66 75.13 -11.29 -53.48 76.18 -13.10 -53.57 75.66 -12.20 2 0 15.33 -999 ? K K C 288 >HIS^C 111 -54.00 75.71 -5.22 -52.03 75.33 -4.62 -53.01 75.52 -4.92 3 0 7.63 -999 ? K K C 288 >VAL^C 112 -59.59 74.81 -6.27 -61.16 73.67 -7.36 -60.37 74.24 -6.82 3 0 10.35 -999 ? K K C 288 >LEU^C 113 -60.58 77.71 -2.78 -58.71 78.63 -3.08 -59.64 78.17 -2.93 3 0 6.39 -999 ? K K C 288 >VAL^C 114 -63.02 74.37 -0.61 -63.24 72.26 -1.19 -63.13 73.32 -0.90 3 0 6.77 -999 ? CL CL C 285 >HIS^C 115 -66.79 76.34 3.91 -67.68 76.49 5.81 -67.23 76.41 4.86 3 0 -4.33 -999 ? CL CL C 285s >PHE^C 116 -64.32 70.36 3.94 -63.50 69.07 1.64 -63.91 69.71 2.79 3 0 8.71 -999 ? CL CL C 285 >GLU^C 117 -69.81 72.88 8.87 -69.39 75.03 9.14 -69.60 73.96 9.00 2 0 8.71 -999 ? CL CL C 285 >GLU^C 118 -64.25 74.62 13.35 -64.32 76.35 14.57 -64.29 75.48 13.96 2 0 6.73 -999 ? O3 SO4 B 285 >GLU^C 119 -67.04 70.44 13.79 -68.32 70.82 12.13 -67.68 70.63 12.96 2 0 11.32 -999 ? O3 SO4 B 285 >VAL^C 120 -63.43 68.61 9.63 -64.38 68.10 7.78 -63.90 68.35 8.70 3 0 10.18 -999 ? O3 SO4 B 285 >LEU^C 121 -60.38 72.38 9.30 -61.18 73.75 7.78 -60.78 73.07 8.54 3 0 6.30 -999 ? O3 SO4 B 285 >GLY^C 122 -58.46 69.43 12.11 -58.81 68.98 11.53 -58.63 69.20 11.82 1 0 5.59 -999 ? O3 SO4 B 285 >LYS^C 123 -58.77 65.88 10.70 -64.24 65.65 12.64 -61.51 65.76 11.67 2 0 11.16 -999 ? O3 SO4 B 285 >LEU^C 124 -57.91 67.96 6.47 -59.73 68.03 5.32 -58.82 68.00 5.90 3 0 10.28 -999 ? K K C 288 >MET?C 125 -53.97 66.13 5.93 -50.87 65.83 7.06 -52.42 65.98 6.50 2 0 10.03 -999 ? O4 SO4 B 284 >VAL^C 126 -52.10 67.51 2.92 -50.62 69.06 2.55 -51.36 68.28 2.73 3 0 9.82 -999 ? K K C 288 >GLY^C 127 -52.27 64.81 0.26 -52.95 65.01 0.65 -52.61 64.91 0.45 1 0 9.75 -999 ? O1 SO4 C 284 >ASP^C 128 -56.63 63.97 2.41 -55.92 63.30 4.32 -56.28 63.64 3.37 2 0 6.61 -999 ? O1 SO4 C 284 >LYS^C 129 -57.79 62.68 -1.87 -56.28 56.76 -3.48 -57.04 59.72 -2.68 2 0 6.50 -999 ? O2 SO4 C 284 >ILE^C 130 -60.12 66.43 -2.95 -60.80 66.97 -1.80 -60.46 66.70 -2.38 3 0 12.04 -999 ? O2 SO4 C 284 >LEU^C 131 -64.37 63.20 -5.14 -65.79 62.38 -6.58 -65.08 62.79 -5.86 3 0 12.66 -999 ? O2 SO4 C 284 >ILE^C 132 -64.51 68.60 -7.46 -63.89 69.76 -7.51 -64.20 69.18 -7.49 3 0 14.39 -999 ? CL CL C 285 >LYS^C 133 -68.58 66.58 -8.43 -72.40 62.26 -6.84 -70.49 64.42 -7.63 2 0 12.99 -999 ? K K E 287 >ALA^C 134 -68.15 69.12 -11.20 -66.91 69.19 -12.06 -67.53 69.15 -11.63 2 0 12.23 -999 ? K K E 287 >TRP^C 135 -74.17 69.78 -13.60 -76.79 71.13 -11.02 -75.48 70.45 -12.31 3 0 15.75 -999 ? K K E 287 >GLY^C 136 -72.06 74.00 -14.31 -71.62 73.60 -14.84 -71.84 73.80 -14.57 1 0 16.73 -999 ? K K E 287 >GLN^C 137 -67.45 74.69 -16.51 -67.14 76.81 -16.35 -67.30 75.75 -16.43 2 0 18.38 -999 ? K K E 287 >GLY^C 138 -72.15 74.77 -20.44 -72.33 75.22 -19.75 -72.24 75.00 -20.09 1 0 16.11 -999 ? CL CL C 286 >LEU^C 139 -74.70 77.13 -16.99 -76.45 77.39 -15.65 -75.58 77.26 -16.32 3 0 14.38 -999 ? CL CL C 286 >LYS^C 140 -76.97 78.95 -20.55 -75.46 78.05 -26.49 -76.22 78.50 -23.52 2 0 11.50 -999 ? CL CL C 286 >LEU^C 141 -79.50 82.95 -19.45 -78.70 83.31 -17.42 -79.10 83.13 -18.43 3 0 8.00 -999 ? CL CL C 286 >LEU^C 142 -83.12 79.29 -22.48 -82.40 77.21 -22.69 -82.76 78.25 -22.58 3 0 10.96 -999 ? CL CL C 286 >ASP^C 143 -85.07 84.20 -21.55 -86.58 82.77 -21.54 -85.83 83.48 -21.55 2 0 9.55 -999 ? CL CL C 286 >HIS^C 144 -81.62 86.82 -20.24 -83.29 87.60 -19.25 -82.46 87.21 -19.75 3 0 -5.57 -999 ? CL CL C 286s >PRO^C 145 -80.18 85.22 -26.64 -79.04 84.77 -24.74 -79.61 85.00 -25.69 3 0 -3.86 -999 ? CL CL C 286s >ASP^C 146 -76.38 88.73 -25.67 -76.96 88.52 -27.72 -76.67 88.63 -26.69 2 0 -4.29 -999 ? CL CL C 286s >VAL^C 147 -75.53 87.12 -21.22 -76.63 88.12 -19.63 -76.08 87.62 -20.42 3 0 5.24 -999 ? CL CL C 286 >LYS^C 148 -72.92 84.39 -20.64 -72.97 84.19 -26.11 -72.94 84.29 -23.38 2 0 8.09 -999 ? CL CL C 286 >VAL^C 149 -72.63 82.47 -17.40 -74.76 82.27 -16.88 -73.69 82.37 -17.14 3 0 11.10 -999 ? CL CL C 286 >MET?C 150 -69.86 80.24 -16.14 -66.76 82.93 -17.48 -68.31 81.59 -16.81 2 0 15.51 -999 ? CL CL C 286 >ASN^C 151 -66.92 79.96 -12.90 -65.37 80.05 -14.34 -66.15 80.01 -13.62 2 0 18.07 -999 ? CL CL C 285 >ILE^C 152 -71.98 79.91 -11.10 -72.49 80.18 -10.41 -72.24 80.05 -10.75 3 0 16.80 -999 ? CL CL C 285 >ASP^C 153 -72.98 75.13 -8.29 -74.13 73.41 -7.88 -73.56 74.27 -8.08 2 0 16.33 -999 ? CL CL C 285 >PRO^C 154 -75.93 74.42 -12.81 -75.96 75.78 -11.02 -75.94 75.10 -11.91 3 0 18.63 -999 ? CL CL C 286 >ASP^C 155 -78.25 74.24 -6.88 -79.17 72.60 -7.78 -78.71 73.42 -7.33 2 0 20.12 -999 ? CL CL C 285 >LEU^C 156 -74.48 78.00 -6.08 -73.54 79.17 -4.52 -74.01 78.58 -5.30 3 0 13.68 -999 ? CL CL C 285 >PHE^C 157 -77.02 81.06 -11.56 -77.64 83.20 -13.22 -77.33 82.13 -12.39 3 0 13.69 -999 ? CL CL C 286 >GLU^C 158 -81.65 78.57 -9.58 -82.28 76.49 -9.49 -81.96 77.53 -9.53 2 0 19.30 -999 ? CL CL C 286 >LYS^C 159 -79.67 81.73 -4.65 -78.48 76.38 -1.50 -79.07 79.05 -3.07 2 0 15.85 -999 ? CL CL C 285 >LEU^C 160 -76.67 84.92 -6.68 -74.72 83.97 -6.52 -75.69 84.44 -6.60 3 0 16.92 -999 ? CL CL C 285 >GLY^C 161 -80.85 87.13 -5.61 -80.42 86.90 -6.28 -80.63 87.01 -5.95 1 0 18.76 -999 ? CL CL C 286 >ILE^C 162 -79.63 86.83 -10.32 -78.48 86.59 -11.13 -79.06 86.71 -10.73 3 0 13.68 -999 ? CL CL C 286 >GLN^C 163 -84.93 88.85 -8.69 -85.85 90.06 -7.17 -85.39 89.46 -7.93 2 0 18.30 -999 ? CL CL C 286 >GLU^C 164 -84.95 87.80 -15.77 -86.01 86.34 -16.91 -85.48 87.07 -16.34 2 0 10.07 -999 ? CL CL C 286 >LYS^C 165 -86.34 93.36 -13.53 -86.24 96.61 -8.11 -86.29 94.99 -10.82 2 0 19.26 -999 ? CL CL C 286 >ASN^C 166 -86.81 97.70 -15.03 -87.92 97.91 -13.22 -87.36 97.80 -14.13 2 0 16.73 -999 ? CL CL C 286 >GLY^C 167 -85.58 94.71 -18.84 -85.20 94.76 -18.14 -85.39 94.74 -18.49 1 0 10.20 -999 ? CL CL C 286 >LYS^C 168 -82.30 93.82 -17.21 -79.28 99.35 -18.11 -80.79 96.58 -17.66 2 0 12.40 -999 ? CL CL C 286 >ILE^C 169 -79.84 89.97 -15.67 -79.47 88.63 -15.99 -79.66 89.30 -15.83 3 0 8.48 -999 ? CL CL C 286 >HIS^C 170 -82.15 94.53 -11.69 -83.03 96.27 -12.46 -82.59 95.40 -12.07 3 0 14.31 -999 ? CL CL C 286 >VAL^C 171 -77.56 91.38 -9.75 -75.96 90.18 -10.79 -76.76 90.78 -10.27 3 0 14.43 -999 ? CL CL C 286 >PRO^C 172 -78.72 90.81 -5.51 -77.10 91.90 -6.68 -77.91 91.35 -6.09 3 0 18.46 -999 ? CL CL C 286 >VAL^C 173 -73.19 93.20 -5.60 -72.73 94.01 -7.58 -72.96 93.61 -6.59 3 0 17.21 -999 ? CL CL C 287 >VAL^C 174 -71.15 94.65 -2.74 -70.00 93.06 -1.66 -70.57 93.85 -2.20 3 0 17.92 -999 ? CL CL C 285 >ALA^C 175 -69.01 96.79 -5.08 -67.60 96.71 -4.55 -68.31 96.75 -4.82 2 0 14.16 -999 ? CL CL C 287 >LYS^C 176 -68.63 97.91 -8.69 -74.43 100.30 -9.80 -71.53 99.10 -9.24 2 0 14.46 -999 ? CL CL C 287 >ILE^C 177 -64.24 96.49 -9.32 -63.47 95.65 -8.58 -63.85 96.07 -8.95 3 0 9.76 -999 ? CL CL C 287 >PRO^C 178 -63.22 101.62 -10.73 -63.68 99.68 -11.80 -63.45 100.65 -11.27 3 0 5.42 -999 ? CL CL C 287 >ALA^C 179 -61.62 98.14 -15.24 -61.85 98.37 -16.75 -61.73 98.25 -16.00 2 0 4.06 -999 ? CL CL C 287 >HIS^C 180 -58.75 102.23 -13.23 -59.78 103.43 -11.85 -59.26 102.83 -12.54 3 0 -4.21 -999 ? CL CL C 287s >MET?C 181 -58.40 98.21 -10.80 -58.01 100.50 -8.48 -58.20 99.36 -9.64 2 0 8.55 -999 ? CL CL C 287 >MET?C 182 -58.03 94.76 -12.48 -60.85 93.61 -11.24 -59.44 94.18 -11.86 2 0 10.00 -999 ? CL CL C 287 >GLY^C 183 -54.48 93.41 -12.76 -55.05 92.80 -12.81 -54.76 93.10 -12.78 1 0 11.86 -999 ? CL CL C 287 >SER^C 184 -52.82 89.98 -12.62 -51.46 88.17 -11.65 -52.14 89.07 -12.14 2 0 17.95 -999 ? CL CL C 287 >GLY^C 185 -54.63 87.33 -14.71 -54.50 88.07 -15.09 -54.57 87.70 -14.90 1 0 16.59 -999 ? CL CL C 287 >ILE^C 186 -55.71 91.15 -17.76 -56.22 92.48 -17.94 -55.96 91.82 -17.85 3 0 12.06 -999 ? CL CL C 287 >GLY^C 187 -55.08 87.76 -20.84 -55.32 87.33 -20.21 -55.20 87.55 -20.52 1 0 16.66 -999 ? CL CL C 287 >ALA^C 188 -55.45 84.22 -19.42 -56.05 83.85 -18.07 -55.75 84.04 -18.74 2 0 19.41 -999 ? CL CL C 287 >SER^C 189 -56.73 81.93 -22.22 -56.50 80.09 -23.78 -56.61 81.01 -23.00 2 0 23.02 -999 ? O4 SO4 C 283 >SER^C 190 -60.09 81.24 -20.58 -61.77 79.52 -20.29 -60.93 80.38 -20.43 2 0 20.31 -999 ? CL CL C 286 >SER^C 191 -62.20 82.89 -17.88 -64.14 83.39 -19.20 -63.17 83.14 -18.54 2 0 17.00 -999 ? CL CL C 286 >ALA^C 192 -63.46 79.34 -17.21 -63.85 78.35 -18.30 -63.65 78.84 -17.76 2 0 19.63 -999 ? CL CL C 286 >SER^C 193 -60.13 78.28 -15.76 -58.59 78.38 -17.62 -59.36 78.33 -16.69 2 0 19.89 -999 ? K K C 288 >THR^C 194 -58.77 81.06 -13.59 -57.35 82.50 -14.33 -58.06 81.78 -13.96 2 0 17.32 -999 ? K K C 288 >ASP^C 195 -59.22 84.08 -9.89 -57.28 83.71 -9.22 -58.25 83.89 -9.55 2 0 13.16 -999 ? K K C 288 >TYR^C 196 -59.10 88.97 -13.78 -61.20 90.46 -14.94 -60.15 89.71 -14.36 3 0 12.83 -999 ? CL CL C 287 >ASP^C 197 -55.40 90.17 -8.96 -54.62 88.36 -8.11 -55.01 89.26 -8.53 2 0 15.25 -999 ? K K C 288 >ILE^C 198 -59.58 93.53 -7.03 -60.89 93.84 -6.58 -60.24 93.69 -6.80 3 0 12.74 -999 ? CL CL C 287 >MET?C 199 -55.29 95.41 -7.38 -53.04 96.86 -10.73 -54.16 96.14 -9.05 2 0 11.43 -999 ? CL CL C 287 >ALA^C 200 -56.72 97.47 -4.52 -58.23 97.55 -4.22 -57.48 97.51 -4.37 2 0 13.18 -999 ? CL CL C 287 >SER^C 201 -54.27 97.75 -1.60 -52.42 99.03 -2.64 -53.34 98.39 -2.12 2 0 16.56 -999 ? CL CL C 287 >ASN^C 202 -56.89 100.13 1.45 -54.83 100.55 1.95 -55.86 100.34 1.70 2 0 13.80 -999 ? O4 SO4 B 286 >PRO^C 203 -60.75 97.47 2.84 -60.18 98.23 0.76 -60.47 97.85 1.80 3 0 16.67 -999 ? O4 SO4 B 286 >GLU^C 204 -61.29 102.58 3.23 -60.23 100.92 4.17 -60.76 101.75 3.70 2 0 14.14 -999 ? O4 SO4 B 286 >ASP^C 205 -58.36 101.41 -3.10 -56.68 102.18 -2.04 -57.52 101.80 -2.57 2 0 14.83 -999 ? CL CL C 287 >LEU^C 206 -63.02 98.97 -3.89 -61.85 97.56 -5.00 -62.43 98.27 -4.44 3 0 12.33 -999 ? CL CL C 287 >GLY^C 207 -65.23 102.82 -2.16 -65.06 102.07 -1.90 -65.15 102.45 -2.03 1 0 14.38 -999 ? CL CL C 287 >VAL^C 208 -66.19 100.22 0.48 -66.56 98.55 -0.92 -66.38 99.39 -0.22 3 0 16.81 -999 ? CL CL C 287 >ALA^C 209 -65.34 99.70 4.18 -66.32 99.83 5.31 -65.83 99.76 4.75 2 0 17.94 -999 ? O4 SO4 B 286 >ASP^C 210 -65.03 95.22 4.74 -63.87 93.46 5.01 -64.45 94.34 4.87 2 0 15.15 -999 ? CL CL C 285 >LEU^C 211 -63.51 93.65 -0.38 -63.95 93.12 -2.41 -63.73 93.39 -1.39 3 0 15.81 -999 ? CL CL C 285 >LYS^C 212 -64.93 89.82 1.96 -67.80 92.39 5.73 -66.37 91.11 3.85 2 0 14.79 -999 ? CL CL C 285 >LEU^C 213 -63.12 85.34 1.38 -60.93 85.40 1.56 -62.03 85.37 1.47 3 0 7.47 -999 ? CL CL C 285 >GLY^C 214 -67.09 85.13 -1.15 -66.88 85.88 -1.19 -66.98 85.50 -1.17 1 0 8.94 -999 ? CL CL C 285 >ASP^C 215 -67.74 89.94 -1.66 -68.11 90.68 0.36 -67.93 90.31 -0.65 2 0 13.49 -999 ? CL CL C 285 >ILE^C 216 -71.67 88.74 -5.60 -72.21 88.01 -5.50 -71.94 88.37 -5.55 3 0 15.89 -999 ? CL CL C 285 >VAL^C 217 -68.77 92.08 -7.21 -66.61 91.80 -6.66 -67.69 91.94 -6.94 3 0 15.14 -999 ? CL CL C 287 >ALA^C 218 -69.23 93.74 -10.59 -70.37 94.64 -10.86 -69.80 94.19 -10.72 2 0 12.81 -999 ? CL CL C 287 >ILE^C 219 -65.26 93.45 -13.36 -64.02 92.65 -13.31 -64.64 93.05 -13.34 3 0 10.17 -999 ? CL CL C 287 >GLN^C 220 -68.19 99.03 -13.38 -68.33 100.93 -12.41 -68.26 99.98 -12.90 2 0 7.82 -999 ? CL CL C 287 >ASP^C 221 -65.31 99.02 -18.83 -66.65 100.62 -18.43 -65.98 99.82 -18.63 2 0 5.89 -999 ? CL CL C 287 >HIS^C 222 -62.34 94.11 -17.48 -60.35 94.69 -17.13 -61.35 94.40 -17.30 3 0 8.06 -999 ? CL CL C 287 >ASP^C 223 -65.86 91.55 -22.72 -66.44 89.66 -23.63 -66.15 90.61 -23.17 2 0 13.13 -999 ? CL CL C 286 >ASN^C 224 -64.92 87.70 -18.45 -63.49 88.87 -17.43 -64.20 88.29 -17.94 2 0 13.69 -999 ? CL CL C 287 >SER^C 225 -66.70 85.78 -22.60 -68.37 87.21 -23.60 -67.53 86.50 -23.10 2 0 11.24 -999 ? CL CL C 286 >TYR^C 226 -64.61 83.88 -25.98 -67.10 83.36 -27.18 -65.85 83.62 -26.58 3 0 14.71 -999 ? CL CL C 286 >GLY^C 227 -60.16 85.18 -22.56 -60.89 85.49 -22.41 -60.52 85.34 -22.48 1 0 18.42 -999 ? CL CL C 287 >VAL^C 228 -59.82 87.13 -19.30 -59.42 86.42 -17.23 -59.62 86.78 -18.26 3 0 15.85 -999 ? CL CL C 287 >GLY^C 229 -60.17 90.88 -18.92 -60.25 90.63 -19.62 -60.21 90.75 -19.27 1 0 11.90 -999 ? CL CL C 287 >LYS^C 230 -60.87 92.42 -22.36 -59.41 94.51 -27.15 -60.14 93.47 -24.75 2 0 13.76 -999 ? CL CL C 287 >TYR^C 231 -61.17 98.62 -21.55 -62.58 101.00 -21.31 -61.87 99.81 -21.43 3 0 5.97 -999 ? CL CL C 287 >ARG^C 232 -67.28 95.24 -25.64 -68.30 92.36 -25.28 -67.79 93.80 -25.46 2 0 11.87 -999 ? CL CL C 286 >LYS^C 233 -66.59 100.26 -22.81 -67.62 104.60 -19.89 -67.10 102.43 -21.35 2 0 7.53 -999 ? CL CL C 287 >GLY^C 234 -70.05 99.17 -21.73 -69.45 98.66 -21.58 -69.75 98.92 -21.65 1 0 10.72 -999 ? CL CL C 287 >ALA^C 235 -69.20 95.54 -20.95 -67.93 94.77 -21.35 -68.56 95.16 -21.15 2 0 11.24 -999 ? CL CL C 287 >VAL^C 236 -69.87 94.31 -17.42 -71.75 94.47 -16.25 -70.81 94.39 -16.83 3 0 12.24 -999 ? CL CL C 287 >SER^C 237 -68.77 91.16 -15.62 -66.90 90.69 -17.17 -67.84 90.93 -16.40 2 0 12.88 -999 ? CL CL C 287 >ILE^C 238 -71.44 89.25 -12.06 -72.04 90.28 -11.23 -71.74 89.76 -11.65 3 0 14.87 -999 ? CL CL C 286 >GLY^C 239 -67.64 87.65 -10.19 -68.13 88.07 -9.69 -67.88 87.86 -9.94 1 0 16.96 -999 ? CL CL C 287 >VAL^C 240 -66.91 86.13 -6.80 -68.06 84.36 -6.13 -67.49 85.25 -6.47 3 0 12.76 -999 ? CL CL C 285 >VAL^C 241 -63.99 87.14 -4.51 -63.59 89.02 -3.48 -63.79 88.08 -4.00 3 0 12.30 -999 ? CL CL C 285 >VAL^C 242 -61.89 84.00 -3.93 -61.91 83.37 -6.03 -61.90 83.68 -4.98 3 0 10.20 -999 ? CL CL C 285 >HIS^C 243 -56.69 85.17 -3.90 -55.79 86.27 -5.45 -56.24 85.72 -4.68 3 0 10.99 -999 ? K K C 288 >SER^C 244 -57.11 87.41 0.13 -55.03 86.96 1.29 -56.07 87.19 0.71 2 0 10.00 -999 ? K K C 288 >ALA^C 245 -55.28 90.74 -0.38 -55.34 91.83 0.70 -55.31 91.29 0.16 2 0 14.88 -999 ? K K C 288 >CYH^C 246 -51.75 90.69 -1.81 -52.74 88.76 -3.61 -52.25 89.72 -2.71 2 0 13.37 -999 ? K K C 288 >VAL^C 247 -48.59 92.73 -1.25 -47.52 91.62 0.31 -48.06 92.17 -0.47 3 0 17.19 -999 ? K K C 288 >SER^C 248 -46.97 92.79 -4.72 -45.61 90.68 -4.63 -46.29 91.74 -4.67 2 0 18.28 -999 ? K K C 288 >ALA^C 249 -47.63 95.21 -7.58 -46.57 96.03 -8.35 -47.10 95.62 -7.97 2 0 17.98 -999 ? CL CL C 287 >GLY^C 250 -50.56 94.23 -9.77 -50.52 93.95 -9.02 -50.54 94.09 -9.39 1 0 15.03 -999 ? CL CL C 287 >HIS^C 251 -50.19 89.97 -7.68 -49.20 88.83 -9.12 -49.70 89.40 -8.40 3 0 17.29 -999 ? K K C 288 >GLY^C 252 -54.86 91.71 -4.78 -54.93 91.03 -5.30 -54.90 91.37 -5.04 1 0 16.21 -999 ? K K C 288 >PRO^C 253 -58.59 91.49 -2.41 -57.57 90.39 -4.01 -58.08 90.94 -3.21 3 0 15.04 -999 ? K K C 288 >GLY^C 254 -58.89 87.34 -6.73 -59.47 87.65 -6.22 -59.18 87.49 -6.47 1 0 13.88 -999 ? K K C 288 >VAL^C 255 -62.13 87.25 -8.66 -63.28 89.08 -8.97 -62.71 88.17 -8.81 3 0 15.80 -999 ? CL CL C 285 >VAL^C 256 -63.68 84.29 -10.46 -63.51 82.08 -10.20 -63.59 83.18 -10.33 3 0 14.70 -999 ? CL CL C 285 >VAL^C 257 -66.12 85.44 -13.15 -65.82 86.72 -14.92 -65.97 86.08 -14.04 3 0 16.98 -999 ? CL CL C 287 >ILE^C 258 -70.32 83.66 -11.69 -70.63 83.88 -10.38 -70.47 83.77 -11.03 3 0 16.73 -999 ? CL CL C 286 >MET?C 259 -71.44 86.22 -15.59 -75.38 88.04 -15.06 -73.41 87.13 -15.33 2 0 10.11 -999 ? CL CL C 286 >THR^C 260 -70.52 88.51 -18.45 -68.75 88.33 -19.69 -69.63 88.42 -19.07 2 0 11.69 -999 ? CL CL C 286 >GLY^C 261 -72.40 90.64 -20.98 -71.95 91.14 -20.47 -72.18 90.89 -20.72 1 0 8.09 -999 ? CL CL C 286 >ASP^C 262 -74.21 94.42 -23.21 -73.92 96.38 -23.97 -74.06 95.40 -23.59 2 0 9.60 -999 ? CL CL C 286 >GLU^C 263 -74.07 99.17 -20.79 -73.06 101.04 -20.92 -73.56 100.10 -20.86 2 0 12.57 -999 ? CL CL C 287 >SER^C 264 -77.84 97.16 -21.47 -77.51 96.22 -23.73 -77.68 96.69 -22.60 2 0 7.92 -999 ? CL CL C 286 >LYS^C 265 -78.64 93.63 -20.17 -80.35 93.16 -25.49 -79.49 93.39 -22.83 2 0 4.81 -999 ? CL CL C 286 >ILE^C 266 -75.59 92.60 -16.69 -74.68 91.53 -16.56 -75.14 92.06 -16.63 3 0 9.47 -999 ? CL CL C 286 >LEU^C 267 -78.99 96.55 -13.87 -79.25 98.66 -13.16 -79.12 97.60 -13.52 3 0 14.04 -999 ? CL CL C 286 >PRO^C 268 -73.59 95.56 -12.55 -75.64 95.55 -11.64 -74.61 95.56 -12.10 3 0 14.86 -999 ? CL CL C 286 >GLU^C 269 -79.31 97.10 -8.82 -81.32 97.02 -8.30 -80.31 97.06 -8.56 2 0 18.15 -999 ? CL CL C 286 >GLU^C 270 -72.97 99.18 -3.89 -71.49 100.74 -4.38 -72.23 99.96 -4.14 2 0 15.41 -999 ? CL CL C 287 >VAL^C 271 -76.17 96.24 -1.62 -76.99 94.36 -2.34 -76.58 95.30 -1.98 3 0 21.77 -999 ? CL CL C 287 >GLU^C 272 -74.51 96.44 4.26 -75.46 97.29 5.86 -74.99 96.86 5.06 2 0 22.44 -999 ? CL CL C 285 >ARG^C 273 -74.35 89.79 4.74 -71.64 88.28 4.70 -72.99 89.04 4.72 2 0 12.81 -999 ? CL CL C 285 >ALA^C 274 -73.88 89.78 -1.14 -74.05 90.42 -2.52 -73.96 90.10 -1.83 2 0 17.06 -999 ? CL CL C 285 >ASN^C 275 -71.20 87.10 1.32 -69.32 86.19 1.70 -70.26 86.64 1.51 2 0 9.85 -999 ? CL CL C 285 >ILE^C 276 -71.05 82.35 -2.13 -69.96 82.12 -3.05 -70.51 82.24 -2.59 3 0 10.02 -999 ? CL CL C 285 >SER^C 277 -71.16 81.99 2.50 -70.67 83.86 3.86 -70.92 82.92 3.18 2 0 8.95 -999 ? CL CL C 285 >ASP^C 278 -75.41 84.31 2.97 -74.53 85.91 4.10 -74.97 85.11 3.53 2 0 13.29 -999 ? CL CL C 285 >TYR^C 279 -76.57 82.05 -0.41 -76.73 84.84 -0.68 -76.65 83.45 -0.54 3 0 14.59 -999 ? CL CL C 285 >GLY^D -1 -36.53 4.55 -2.58 -36.97 5.29 -2.58 -36.75 4.92 -2.58 1 0 20.85 -999 ? O3 SO4 D 285 >HIS^D 0 -35.18 8.69 -0.79 -36.10 8.21 1.04 -35.64 8.45 0.12 3 0 24.23 -999 ? O3 SO4 D 285 >MET?D 1 -31.65 8.78 -5.22 -31.70 9.07 -9.45 -31.68 8.92 -7.33 2 0 16.98 -999 ? O3 SO4 D 285 >ARG^D 2 -25.87 8.33 -1.25 -23.18 9.68 -2.14 -24.52 9.00 -1.70 2 0 27.53 -999 ? O3 SO4 D 285 >THR^D 3 -28.78 13.99 -3.39 -30.91 14.48 -3.57 -29.84 14.23 -3.48 2 0 23.48 -999 ? K K A 289 >ASN^D 4 -26.06 17.87 -2.50 -26.93 19.10 -3.95 -26.49 18.48 -3.22 2 0 19.61 -999 ? K K A 289 >LYS^D 5 -30.58 18.19 -0.76 -35.23 14.70 0.84 -32.91 16.45 0.04 2 0 22.78 -999 ? K K A 289 >ASP^D 6 -28.93 18.16 3.80 -30.46 16.75 4.35 -29.70 17.46 4.07 2 0 19.15 -999 ? CL CL A 287 >ARG^D 7 -23.30 19.69 0.73 -22.29 21.60 -1.54 -22.80 20.65 -0.40 2 0 18.06 -999 ? K K A 289 >LEU^D 8 -30.38 22.88 -1.52 -30.05 21.64 -3.30 -30.22 22.26 -2.41 3 0 15.77 -999 ? K K A 289 >VAL^D 9 -30.23 27.10 0.14 -28.85 28.78 0.33 -29.54 27.94 0.24 3 0 9.56 -999 ? K K A 289 >ARG^D 10 -37.45 26.85 1.76 -36.54 23.94 2.46 -37.00 25.39 2.11 2 0 14.26 -999 ? K K A 289 >ILE^D 11 -33.20 32.35 -1.04 -32.46 33.20 -1.84 -32.83 32.78 -1.44 3 0 6.90 -999 ? K K A 289 >SER^D 12 -37.28 34.37 -0.81 -36.42 36.35 0.18 -36.85 35.36 -0.32 2 0 6.87 -999 ? K K A 289 >VAL^D 13 -37.88 35.19 -4.45 -37.12 34.21 -6.27 -37.50 34.70 -5.36 3 0 11.60 -999 ? K K A 289 >VAL^D 14 -40.40 38.00 -5.02 -39.81 39.48 -3.53 -40.10 38.74 -4.28 3 0 12.59 -999 ? K K A 289 >GLY^D 15 -42.52 39.30 -7.80 -42.96 39.23 -7.08 -42.74 39.27 -7.44 1 0 12.31 -999 ? O2 SO4 D 283 >GLU^D 16 -45.52 42.55 -9.87 -45.41 44.63 -9.64 -45.46 43.59 -9.76 2 0 8.96 -999 ? O2 SO4 E 283 >ILE^D 17 -50.36 39.01 -10.36 -51.50 38.11 -10.10 -50.93 38.56 -10.23 3 0 8.44 -999 ? K K D 288 >ALA^D 18 -48.10 40.30 -14.33 -47.18 39.47 -15.28 -47.64 39.89 -14.80 2 0 7.42 -999 ? K K D 288 >PRO^D 19 -48.94 43.65 -16.91 -50.05 41.88 -16.16 -49.49 42.76 -16.54 3 0 9.37 -999 ? K K D 288 >ALA^D 20 -51.72 40.39 -19.85 -53.12 40.34 -20.46 -52.42 40.36 -20.16 2 0 7.77 -999 ? K K D 288 >LYS^D 21 -49.08 41.67 -22.27 -44.17 41.39 -18.29 -46.62 41.53 -20.28 2 0 10.68 -999 ? K K D 288 >MET?D 22 -49.29 42.43 -25.99 -53.40 41.64 -26.78 -51.34 42.04 -26.38 2 0 12.80 -999 ? K K D 288 >ARG^D 23 -43.48 43.09 -27.59 -41.43 44.62 -25.92 -42.46 43.85 -26.75 2 0 13.66 -999 ? O2 SO4 E 283 >SER^D 24 -49.31 44.63 -30.99 -49.63 44.17 -33.37 -49.47 44.40 -32.18 2 0 17.91 -999 ? CL CL E 286 >PRO^D 25 -53.17 45.65 -32.78 -52.30 44.06 -31.37 -52.73 44.86 -32.08 3 0 17.07 -999 ? CL CL E 286 >TYR^D 26 -52.56 42.56 -36.11 -54.53 44.06 -37.40 -53.55 43.31 -36.76 3 0 15.50 -999 ? CL CL E 286 >SER^D 27 -49.87 37.96 -33.89 -50.68 37.22 -31.70 -50.28 37.59 -32.80 2 0 12.18 -999 ? CL CL E 286 >VAL^D 28 -48.08 37.03 -37.15 -46.67 38.38 -38.26 -47.37 37.71 -37.71 3 0 15.39 -999 ? CL CL E 286 >THR^D 29 -48.56 33.42 -38.25 -50.55 33.37 -39.14 -49.56 33.39 -38.69 2 0 11.30 -999 ? CL CL E 286 >THR^D 30 -46.13 31.06 -40.03 -46.25 29.13 -39.10 -46.19 30.10 -39.56 2 0 14.47 -999 ? CL CL E 286 >GLU^D 31 -49.89 29.75 -43.28 -49.12 28.77 -41.53 -49.51 29.26 -42.41 2 0 13.10 -999 ? CL CL E 286 >GLY^D 32 -47.59 35.50 -42.94 -48.31 35.14 -42.79 -47.95 35.32 -42.86 1 0 16.33 -999 ? CL CL E 286 >THR^D 33 -51.11 36.38 -41.91 -52.33 34.65 -42.31 -51.72 35.51 -42.11 2 0 12.38 -999 ? CL CL E 286 >VAL^D 34 -52.29 38.25 -38.82 -52.14 40.38 -39.36 -52.22 39.31 -39.09 3 0 13.49 -999 ? CL CL E 286 >ARG^D 35 -54.27 33.22 -36.19 -55.42 31.25 -34.11 -54.84 32.24 -35.15 2 0 4.71 -999 ? CL CL E 286 >VAL^D 36 -56.06 39.06 -33.07 -56.77 41.18 -32.92 -56.42 40.12 -33.00 3 0 11.27 -999 ? CL CL E 286 >ILE^D 37 -55.50 35.28 -30.59 -55.07 34.43 -31.82 -55.28 34.86 -31.21 3 0 7.55 -999 ? CL CL E 286 >PRO^D 38 -57.10 35.87 -25.98 -55.23 36.60 -27.02 -56.17 36.23 -26.50 3 0 10.69 -999 ? CL CL E 286 >VAL^D 39 -51.21 36.09 -25.60 -49.84 36.99 -27.13 -50.52 36.54 -26.37 3 0 9.82 -999 ? K K D 288 >LEU^D 40 -47.56 35.55 -22.52 -46.02 37.00 -22.90 -46.79 36.28 -22.71 3 0 7.75 -999 ? K K D 288 >GLY^D 41 -49.23 37.27 -18.94 -49.78 36.69 -19.16 -49.50 36.98 -19.05 1 0 -4.65 -999 ? K K D 288s >GLY^D 42 -52.09 37.78 -16.59 -51.59 37.19 -16.45 -51.84 37.49 -16.52 1 0 -4.29 -999 ? K K D 288s >ILE^D 43 -55.28 36.04 -13.49 -55.69 36.38 -12.26 -55.48 36.21 -12.88 3 0 6.43 -999 ? K K D 288 >THR^D 44 -55.57 33.13 -17.28 -54.47 32.60 -19.02 -55.02 32.87 -18.15 2 0 -3.83 -999 ? K K D 288s >TYR^D 45 -59.89 34.06 -15.13 -59.36 36.45 -13.76 -59.62 35.25 -14.44 3 0 8.84 -999 ? K K D 288 >ASN^D 46 -60.81 29.15 -19.13 -60.38 30.40 -20.88 -60.60 29.78 -20.00 2 0 10.32 -999 ? K K D 288 >VAL^D 47 -56.19 27.45 -19.02 -55.17 27.98 -20.85 -55.68 27.72 -19.94 3 0 7.40 -999 ? CL CL D 287 >LYS^D 48 -54.29 25.43 -16.41 -58.77 22.13 -13.51 -56.53 23.78 -14.96 2 0 -7.84 -999 ? CL CL D 287s >VAL^D 49 -51.51 22.92 -15.88 -50.34 22.19 -14.11 -50.92 22.56 -14.99 3 0 4.14 -999 ? CL CL D 287 >GLY^D 50 -52.70 19.56 -17.20 -52.77 20.23 -17.71 -52.74 19.89 -17.46 1 0 7.64 -999 ? CL CL D 287 >ASP^D 51 -55.27 22.50 -20.15 -56.80 22.92 -18.66 -56.03 22.71 -19.41 2 0 7.66 -999 ? CL CL D 287 >SER^D 52 -53.68 20.55 -23.72 -53.80 20.41 -26.14 -53.74 20.48 -24.93 2 0 13.28 -999 ? CL CL E 286 >ALA^D 53 -50.95 22.92 -24.94 -49.44 22.62 -25.08 -50.19 22.77 -25.01 2 0 12.32 -999 ? CL CL D 287 >TYR^D 54 -51.14 21.72 -29.59 -48.44 21.46 -30.16 -49.79 21.59 -29.87 3 0 13.28 -999 ? CL CL E 286 >GLY^D 55 -56.46 23.88 -29.28 -56.02 24.39 -28.90 -56.24 24.13 -29.09 1 0 7.92 -999 ? CL CL E 286 >TRP^D 56 -54.73 26.05 -25.32 -57.95 26.15 -23.12 -56.34 26.10 -24.22 3 0 10.78 -999 ? CL CL E 286 >ALA^D 57 -57.35 30.56 -29.89 -58.71 31.15 -30.26 -58.03 30.85 -30.08 2 0 4.17 -999 ? CL CL E 286 >GLY^D 58 -54.21 32.13 -28.42 -53.99 31.57 -29.01 -54.10 31.85 -28.71 1 0 8.26 -999 ? CL CL E 286 >ASP^D 59 -50.02 33.49 -29.66 -47.98 33.36 -30.17 -49.00 33.43 -29.91 2 0 12.97 -999 ? CL CL E 286 >HIS^D 60 -45.78 32.96 -26.78 -44.22 32.88 -28.18 -45.00 32.92 -27.48 3 0 12.23 -999 ? K K D 288 >VAL^D 61 -50.74 31.44 -23.42 -52.90 31.37 -23.65 -51.82 31.41 -23.53 3 0 6.86 -999 ? K K D 288 >GLU^D 62 -47.27 32.31 -20.15 -46.26 34.12 -19.56 -46.76 33.21 -19.85 2 0 -5.70 -999 ? K K D 288s >PRO^D 63 -49.81 27.16 -17.82 -51.08 28.98 -18.13 -50.44 28.07 -17.97 3 0 5.00 -999 ? CL CL D 287 >GLY^D 64 -52.73 30.04 -14.29 -52.44 30.53 -14.93 -52.59 30.29 -14.61 1 0 -3.88 -999 ? CL CL D 287s >VAL^D 65 -50.95 33.08 -12.84 -51.52 33.93 -10.93 -51.24 33.51 -11.89 3 0 5.16 -999 ? K K D 288 >SER^D 66 -48.02 34.81 -14.53 -48.73 34.55 -16.84 -48.37 34.68 -15.69 2 0 -2.80 -999 ? K K D 288s >VAL^D 67 -45.57 36.39 -12.06 -45.48 35.65 -9.96 -45.52 36.02 -11.01 3 0 8.73 -999 ? K K D 288 >MET?D 68 -43.10 39.09 -13.11 -44.81 42.67 -14.80 -43.96 40.88 -13.95 2 0 9.33 -999 ? O2 SO4 E 283 >ALA^D 69 -40.39 41.03 -11.34 -38.91 41.08 -11.84 -39.65 41.06 -11.59 2 0 9.64 -999 ? O2 SO4 D 283 >ARG^D 70 -40.95 44.22 -5.61 -38.79 44.81 -3.54 -39.87 44.52 -4.57 2 0 8.61 -999 ? O3 SO4 D 283 >ARG^D 71 -36.05 47.67 -9.01 -38.09 48.16 -6.71 -37.07 47.91 -7.86 2 0 4.08 -999 ? O3 SO4 D 283 >LYS^D 72 -35.63 44.73 -14.25 -33.83 44.25 -19.15 -34.73 44.49 -16.70 2 0 11.72 -999 ? O2 SO4 D 283 >GLU^D 73 -31.73 46.61 -11.43 -33.21 47.79 -12.52 -32.47 47.20 -11.98 2 0 5.34 -999 ? O1 SO4 D 283 >GLU^D 74 -35.47 42.98 -8.04 -36.95 43.73 -6.77 -36.21 43.36 -7.41 2 0 7.88 -999 ? O2 SO4 D 283 >GLU^D 75 -36.94 40.82 -14.82 -37.10 41.57 -16.81 -37.02 41.19 -15.82 2 0 11.15 -999 ? O2 SO4 D 283 >ILE^D 76 -31.00 37.77 -13.25 -29.71 37.86 -13.88 -30.36 37.82 -13.57 3 0 15.21 -999 ? O1 SO4 D 283 >PRO^D 77 -32.83 38.22 -8.82 -32.83 36.41 -10.13 -32.83 37.31 -9.47 3 0 13.35 -999 ? K K A 289 >LEU^D 78 -37.65 36.60 -10.76 -39.77 36.38 -10.97 -38.71 36.49 -10.86 3 0 14.12 -999 ? O2 SO4 D 283 >MET?D 79 -36.05 33.41 -13.33 -38.47 34.06 -15.35 -37.26 33.73 -14.34 2 0 13.00 -999 ? K K D 288 >THR^D 80 -32.97 31.62 -12.05 -30.86 32.16 -12.35 -31.92 31.89 -12.20 2 0 16.68 -999 ? K K A 289 >LEU^D 81 -33.71 31.50 -7.34 -31.70 32.02 -6.56 -32.70 31.76 -6.95 3 0 11.96 -999 ? K K A 289 >SER^D 82 -37.55 29.61 -9.08 -38.60 31.78 -9.10 -38.08 30.69 -9.09 2 0 15.12 -999 ? K K D 288 >CYH^D 83 -37.95 25.88 -9.52 -35.35 25.30 -8.78 -36.65 25.59 -9.15 2 0 17.48 -999 ? CL CL D 287 >ILE^D 84 -40.90 22.99 -12.04 -41.50 22.71 -13.40 -41.20 22.85 -12.72 3 0 11.47 -999 ? CL CL D 287 >GLY^D 85 -42.85 22.65 -7.77 -42.53 23.38 -7.76 -42.69 23.01 -7.76 1 0 11.54 -999 ? CL CL D 287 >ASN^D 86 -40.73 26.53 -5.68 -38.70 25.91 -5.59 -39.71 26.22 -5.64 2 0 15.64 -999 ? CL CL D 287 >GLU^D 87 -45.40 27.17 -0.69 -45.36 26.85 1.43 -45.38 27.01 0.37 2 0 16.51 -999 ? CL CL D 287 >VAL^D 88 -45.77 30.15 -3.81 -45.75 30.75 -5.89 -45.76 30.45 -4.85 3 0 11.61 -999 ? CL CL D 287 >ILE^D 89 -47.00 32.51 0.06 -46.78 32.10 1.38 -46.89 32.30 0.72 3 0 12.15 -999 ? O3 SO4 D 284 >VAL^D 90 -49.88 35.37 -2.09 -51.67 35.52 -3.31 -50.78 35.44 -2.70 3 0 8.69 -999 ? O3 SO4 D 284 >MET?D 91 -48.65 38.26 0.08 -46.64 36.24 1.79 -47.65 37.25 0.94 2 0 9.18 -999 ? O3 SO4 D 284 >SER^D 92 -51.15 41.05 -0.70 -50.32 42.28 -2.63 -50.74 41.67 -1.66 2 0 -4.50 -999 ? O1 SO4 D 284s >GLY^D 93 -54.68 41.59 -2.03 -54.57 41.18 -1.31 -54.62 41.38 -1.67 1 0 -3.52 -999 ? O4 SO4 D 284s >ASP^D 94 -59.08 39.62 -2.39 -60.04 41.48 -2.44 -59.56 40.55 -2.41 2 0 6.57 -999 ? O3 SO4 E 284 >ALA^D 95 -56.25 36.13 -1.78 -56.05 35.57 -3.13 -56.15 35.85 -2.45 2 0 8.95 -999 ? O3 SO4 D 284 >LYS^D 96 -53.54 37.00 0.72 -51.43 40.82 4.05 -52.49 38.91 2.39 2 0 -3.63 -999 ? O3 SO4 D 284s >GLY^D 97 -52.25 33.78 2.39 -52.42 33.76 1.58 -52.33 33.77 1.99 1 0 9.01 -999 ? O3 SO4 D 284 >SER^D 98 -53.24 31.49 -0.50 -55.39 32.25 -1.41 -54.31 31.87 -0.96 2 0 11.06 -999 ? O3 SO4 D 284 >ARG^D 99 -49.51 27.79 1.72 -47.81 28.07 4.26 -48.66 27.93 2.99 2 0 15.82 -999 ? O3 SO4 D 284 >GLY^D 100 -49.76 27.59 -4.94 -49.08 27.65 -4.41 -49.42 27.62 -4.68 1 0 9.09 -999 ? CL CL D 287 >PHE^D 101 -47.28 23.43 -7.72 -46.35 21.21 -9.21 -46.82 22.32 -8.46 3 0 8.38 -999 ? CL CL D 287 >VAL^D 102 -44.62 26.90 -9.63 -42.69 27.92 -9.72 -43.66 27.41 -9.68 3 0 9.40 -999 ? CL CL D 287 >THR^D 103 -45.52 25.10 -12.85 -47.60 25.69 -13.19 -46.56 25.40 -13.02 2 0 4.58 -999 ? CL CL D 287 >GLY^D 104 -43.00 26.70 -15.11 -43.16 27.26 -14.54 -43.08 26.98 -14.83 1 0 9.25 -999 ? CL CL D 287 >LYS^D 105 -41.21 29.81 -16.26 -35.68 28.53 -13.12 -38.45 29.17 -14.69 2 0 16.59 -999 ? CL CL D 287 >HIS^D 106 -42.36 32.43 -21.56 -42.29 32.93 -23.60 -42.33 32.68 -22.58 3 0 10.62 -999 ? K K D 288 >GLY^D 107 -37.97 33.68 -20.71 -38.68 33.68 -21.10 -38.33 33.68 -20.90 1 0 13.87 -999 ? K K D 288 >GLY^D 108 -38.04 36.99 -22.59 -38.23 36.93 -21.73 -38.14 36.96 -22.16 1 0 14.82 -999 ? K K D 288 >VAL^D 109 -40.87 38.64 -20.69 -42.80 38.07 -21.55 -41.84 38.36 -21.12 3 0 11.39 -999 ? K K D 288 >ASN^D 110 -38.29 37.48 -17.27 -36.46 37.13 -18.34 -37.37 37.31 -17.81 2 0 15.36 -999 ? K K D 288 >HIS^D 111 -44.31 36.57 -17.26 -45.07 38.36 -18.06 -44.69 37.47 -17.66 3 0 7.73 -999 ? K K D 288 >VAL^D 112 -42.79 32.50 -13.49 -41.53 31.91 -11.84 -42.16 32.20 -12.66 3 0 10.27 -999 ? K K D 288 >LEU^D 113 -46.23 29.81 -15.17 -45.79 30.77 -17.10 -46.01 30.29 -16.14 3 0 6.34 -999 ? K K D 288 >VAL^D 114 -48.07 29.48 -10.85 -47.49 30.61 -9.03 -47.78 30.05 -9.94 3 0 6.83 -999 ? CL CL D 287 >HIS^D 115 -52.14 24.94 -10.02 -54.02 24.05 -9.73 -53.08 24.49 -9.87 3 0 -4.26 -999 ? CL CL D 287s >PHE^D 116 -52.57 30.43 -6.85 -50.42 32.06 -6.32 -51.49 31.24 -6.59 3 0 8.64 -999 ? CL CL D 287 >GLU^D 117 -56.32 24.82 -4.65 -56.16 23.12 -5.94 -56.24 23.97 -5.30 2 0 9.24 -999 ? CL CL D 287 >GLU^D 118 -61.45 27.52 -10.55 -61.96 26.36 -12.26 -61.70 26.94 -11.40 2 0 9.94 -999 ? CL CL D 287 >GLU^D 119 -62.39 27.48 -4.54 -61.86 25.86 -5.88 -62.13 26.67 -5.21 2 0 12.45 -999 ? CL CL D 287 >VAL^D 120 -58.26 31.61 -5.49 -56.33 31.28 -4.61 -57.29 31.45 -5.05 3 0 11.27 -999 ? CL CL D 287 >LEU^D 121 -58.21 32.09 -10.31 -56.72 30.71 -10.96 -57.46 31.40 -10.64 3 0 7.99 -999 ? CL CL D 287 >GLY^D 122 -61.24 34.98 -8.83 -60.64 35.01 -8.29 -60.94 35.00 -8.56 1 0 12.93 -999 ? K K D 288 >LYS^D 123 -59.81 36.91 -5.85 -62.47 33.82 -0.98 -61.14 35.36 -3.41 2 0 13.09 -999 ? O3 SO4 D 284 >LEU^D 124 -55.68 36.75 -8.28 -54.40 35.29 -7.27 -55.04 36.02 -7.78 3 0 10.27 -999 ? K K D 288 >MET?D 125 -55.53 41.06 -9.02 -56.86 43.75 -10.51 -56.20 42.40 -9.77 2 0 9.98 -999 ? O3 SO4 E 284 >VAL^D 126 -52.69 42.09 -11.32 -52.47 42.45 -13.52 -52.58 42.27 -12.42 3 0 9.91 -999 ? K K D 288 >GLY^D 127 -49.96 43.68 -9.18 -50.35 42.99 -8.92 -50.16 43.33 -9.05 1 0 9.74 -999 ? O4 SO4 D 284 >ASP^D 128 -51.86 40.45 -5.89 -53.85 41.34 -5.60 -52.85 40.90 -5.74 2 0 6.21 -999 ? O4 SO4 D 284 >LYS^D 129 -47.44 40.59 -4.37 -45.78 45.19 -0.51 -46.61 42.89 -2.44 2 0 6.09 -999 ? O1 SO4 D 284 >ILE^D 130 -46.10 36.60 -6.11 -47.16 35.57 -6.14 -46.63 36.09 -6.13 3 0 11.99 -999 ? O3 SO4 D 284 >LEU^D 131 -43.58 35.13 -1.13 -41.95 34.70 0.24 -42.77 34.91 -0.45 3 0 13.05 -999 ? K K A 289 >ILE^D 132 -41.22 32.16 -5.56 -41.26 32.03 -6.85 -41.24 32.10 -6.21 3 0 14.39 -999 ? CL CL D 287 >LYS^D 133 -39.88 30.04 -1.63 -41.67 29.67 4.31 -40.78 29.85 1.34 2 0 13.26 -999 ? K K A 289 >ALA^D 134 -37.15 29.24 -4.12 -36.42 30.29 -4.91 -36.78 29.76 -4.52 2 0 12.28 -999 ? K K A 289 >TRP^D 135 -34.27 24.24 -1.32 -36.44 21.05 -0.65 -35.36 22.65 -0.99 3 0 15.67 -999 ? K K A 289 >GLY^D 136 -33.60 23.43 -5.96 -33.15 24.08 -5.92 -33.37 23.76 -5.94 1 0 16.77 -999 ? K K A 289 >GLN^D 137 -31.90 26.99 -9.20 -32.03 26.09 -11.17 -31.97 26.54 -10.18 2 0 18.36 -999 ? K K A 289 >GLY^D 138 -27.56 23.46 -6.73 -28.19 23.01 -7.00 -27.88 23.23 -6.87 1 0 17.18 -999 ? K K A 289 >LEU^D 139 -30.65 19.66 -6.99 -31.84 17.98 -6.25 -31.25 18.82 -6.62 3 0 20.74 -999 ? K K A 289 >LYS^D 140 -26.79 17.20 -7.50 -22.41 20.75 -5.27 -24.60 18.98 -6.38 2 0 20.09 -999 ? K K A 289 >LEU^D 141 -27.89 12.75 -9.09 -29.92 12.97 -9.82 -28.90 12.86 -9.46 3 0 20.04 -999 ? O3 SO4 D 285 >LEU^D 142 -24.45 12.10 -4.21 -24.34 13.87 -2.91 -24.40 12.98 -3.56 3 0 25.64 -999 ? K K A 289 >ASP^D 143 -25.01 7.56 -6.95 -24.68 7.13 -4.88 -24.84 7.34 -5.91 2 0 23.99 -999 ? O3 SO4 D 285 >HIS^D 144 -26.77 8.80 -10.95 -27.53 6.93 -10.39 -27.15 7.86 -10.67 3 0 18.34 -999 ? O3 SO4 D 285 >PRO^D 145 -20.57 11.39 -10.83 -22.53 12.46 -11.15 -21.55 11.92 -10.99 3 0 23.24 -999 ? O1 SO4 D 285 >ASP^D 146 -21.83 12.27 -15.93 -19.79 12.09 -15.47 -20.81 12.18 -15.70 2 0 22.38 -999 ? O1 SO4 D 285 >VAL^D 147 -26.30 13.65 -14.92 -27.74 11.96 -14.96 -27.02 12.80 -14.94 3 0 17.72 -999 ? O1 SO4 D 285 >LYS^D 148 -27.12 17.30 -14.26 -22.07 18.71 -15.07 -24.60 18.00 -14.66 2 0 22.90 -999 ? CL CL D 286 >VAL^D 149 -30.40 18.38 -12.70 -30.78 16.79 -11.26 -30.59 17.59 -11.98 3 0 20.53 -999 ? O3 SO4 D 285 >MET?D 150 -31.90 21.84 -12.37 -30.90 22.95 -16.41 -31.40 22.40 -14.39 2 0 20.21 -999 ? CL CL D 286 >ASN^D 151 -35.35 24.04 -13.77 -34.17 25.46 -14.82 -34.76 24.75 -14.30 2 0 18.01 -999 ? CL CL D 287 >ILE^D 152 -36.83 19.95 -10.67 -37.35 19.17 -10.64 -37.09 19.56 -10.65 3 0 16.72 -999 ? CL CL D 287 >ASP^D 153 -39.48 21.71 -6.06 -39.81 21.59 -3.93 -39.65 21.65 -4.99 2 0 16.35 -999 ? CL CL D 287 >PRO^D 154 -34.78 19.85 -3.97 -36.51 18.98 -5.08 -35.65 19.42 -4.52 3 0 19.90 -999 ? K K A 289 >ASP^D 155 -40.36 17.67 -2.26 -39.31 17.77 -0.38 -39.83 17.72 -1.32 2 0 20.29 -999 ? CL CL D 287 >LEU^D 156 -41.61 18.47 -7.58 -43.00 18.37 -9.28 -42.30 18.42 -8.43 3 0 13.60 -999 ? CL CL D 287 >PHE^D 157 -35.79 15.22 -8.89 -33.97 13.77 -10.47 -34.88 14.50 -9.68 3 0 18.37 -999 ? O3 SO4 D 285 >GLU^D 158 -37.41 12.78 -4.01 -37.32 12.91 -1.85 -37.37 12.85 -2.93 2 0 23.15 -999 ? CL CL D 287 >LYS^D 159 -42.42 12.06 -7.55 -45.79 15.82 -3.94 -44.10 13.94 -5.74 2 0 15.59 -999 ? CL CL D 287 >LEU^D 160 -40.47 12.69 -11.88 -40.56 14.82 -12.08 -40.52 13.75 -11.98 3 0 15.55 -999 ? O3 SO4 D 285 >GLY^D 161 -41.25 8.05 -11.28 -40.62 8.57 -11.35 -40.93 8.31 -11.32 1 0 13.00 -999 ? O3 SO4 D 285 >ILE^D 162 -36.72 9.57 -11.89 -35.97 10.61 -12.50 -36.35 10.09 -12.19 3 0 13.48 -999 ? O3 SO4 D 285 >GLN^D 163 -37.79 3.81 -10.90 -38.92 2.06 -11.47 -38.35 2.94 -11.18 2 0 11.71 -999 ? O3 SO4 D 285 >GLU^D 164 -30.72 5.64 -8.94 -29.69 5.56 -7.08 -30.20 5.60 -8.01 2 0 19.09 -999 ? O3 SO4 D 285 >LYS^D 165 -30.79 0.83 -12.11 -33.44 -4.39 -14.59 -32.12 -1.78 -13.35 2 0 12.87 -999 ? O3 SO4 D 285 >ASN^D 166 -27.77 -1.11 -14.63 -28.54 -3.07 -14.44 -28.16 -2.09 -14.53 2 0 15.20 -999 ? O1 SO4 D 285 >GLY^D 167 -25.72 3.03 -12.91 -26.40 2.87 -13.36 -26.06 2.95 -13.13 1 0 17.04 -999 ? O1 SO4 D 285 >LYS^D 168 -28.37 4.61 -15.16 -27.15 0.45 -19.69 -27.76 2.53 -17.43 2 0 12.20 -999 ? O1 SO4 D 285 >ILE^D 169 -31.27 8.26 -14.60 -31.32 8.34 -13.20 -31.30 8.30 -13.90 3 0 13.57 -999 ? O3 SO4 D 285 >HIS^D 170 -34.49 3.19 -16.33 -33.21 1.62 -16.89 -33.85 2.40 -16.61 3 0 8.76 -999 ? O3 SO4 D 285 >VAL^D 171 -37.29 8.59 -16.78 -36.33 10.54 -16.59 -36.81 9.57 -16.68 3 0 9.68 -999 ? O3 SO4 D 285 >PRO^D 172 -41.31 7.54 -15.53 -40.36 8.35 -17.37 -40.84 7.95 -16.45 3 0 8.42 -999 ? O3 SO4 D 285 >VAL^D 173 -41.82 10.73 -20.66 -39.81 10.70 -21.63 -40.81 10.71 -21.14 3 0 7.51 -999 ? O4 SO4 D 285 >VAL^D 174 -44.90 11.28 -22.90 -45.97 13.08 -22.22 -45.43 12.18 -22.56 3 0 9.92 -999 ? O4 SO4 D 285 >ALA^D 175 -42.76 11.97 -25.97 -43.42 13.06 -26.78 -43.09 12.52 -26.37 2 0 9.55 -999 ? O4 SO4 D 285 >LYS^D 176 -39.20 12.10 -27.22 -37.35 6.03 -25.86 -38.28 9.07 -26.54 2 0 -3.07 -999 ? O4 SO4 D 285s >ILE^D 177 -38.94 16.55 -28.63 -39.72 17.62 -28.31 -39.33 17.09 -28.47 3 0 9.78 -999 ? CL CL D 286 >PRO^D 178 -37.70 14.74 -33.53 -36.56 15.33 -31.68 -37.13 15.03 -32.61 3 0 5.49 -999 ? CL CL D 286 >ALA^D 179 -33.32 18.16 -31.84 -31.83 17.94 -32.11 -32.58 18.05 -31.97 2 0 3.82 -999 ? CL CL D 286 >HIS^D 180 -35.53 18.08 -36.70 -36.70 16.38 -37.04 -36.12 17.23 -36.87 3 0 -4.22 -999 ? CL CL D 286s >MET?D 181 -38.05 20.33 -33.40 -40.48 19.33 -35.49 -39.27 19.83 -34.45 2 0 8.75 -999 ? CL CL D 286 >MET?D 182 -36.52 22.80 -30.92 -37.49 21.05 -28.35 -37.01 21.93 -29.64 2 0 10.01 -999 ? CL CL D 286 >GLY^D 183 -36.56 26.50 -31.90 -36.47 26.40 -31.08 -36.51 26.45 -31.49 1 0 11.85 -999 ? CL CL D 286 >SER^D 184 -36.88 29.82 -30.02 -38.01 31.85 -29.27 -37.44 30.83 -29.65 2 0 17.91 -999 ? CL CL D 286 >GLY^D 185 -34.61 30.08 -26.95 -34.26 29.75 -27.62 -34.43 29.91 -27.29 1 0 16.57 -999 ? CL CL D 286 >ILE^D 186 -31.47 27.26 -29.57 -31.19 26.09 -30.42 -31.33 26.67 -30.00 3 0 12.03 -999 ? CL CL D 286 >GLY^D 187 -28.59 30.02 -27.23 -29.16 29.95 -26.67 -28.88 29.98 -26.95 1 0 16.68 -999 ? CL CL D 286 >ALA^D 188 -29.93 31.56 -24.01 -31.30 31.26 -23.32 -30.62 31.41 -23.67 2 0 19.49 -999 ? CL CL D 286 >SER^D 189 -27.04 32.03 -21.53 -26.82 34.40 -21.31 -26.93 33.21 -21.42 2 0 22.50 -999 ? O1 SO4 D 283 >SER^D 190 -28.36 29.55 -19.02 -28.50 29.14 -16.61 -28.43 29.34 -17.81 2 0 21.77 -999 ? K K A 289 >SER^D 191 -30.81 26.70 -19.04 -29.31 24.83 -18.37 -30.06 25.77 -18.71 2 0 19.38 -999 ? CL CL D 286 >ALA^D 192 -31.47 27.64 -15.38 -30.41 27.92 -14.31 -30.94 27.78 -14.85 2 0 20.05 -999 ? K K A 289 >SER^D 193 -33.18 30.86 -16.34 -31.43 32.23 -17.40 -32.31 31.54 -16.87 2 0 19.96 -999 ? K K D 288 >THR^D 194 -35.44 30.17 -19.27 -34.79 30.57 -21.28 -35.12 30.37 -20.27 2 0 17.35 -999 ? K K D 288 >ASP^D 195 -39.05 27.81 -21.28 -39.95 29.49 -22.17 -39.50 28.65 -21.72 2 0 13.15 -999 ? K K D 288 >TYR^D 196 -35.10 25.34 -25.66 -33.70 22.86 -25.69 -34.40 24.10 -25.68 3 0 12.77 -999 ? CL CL D 286 >ASP^D 197 -40.40 27.26 -28.52 -41.17 28.88 -27.38 -40.78 28.07 -27.95 2 0 15.25 -999 ? K K D 288 >ILE^D 198 -41.77 21.80 -28.76 -42.09 20.55 -28.23 -41.93 21.18 -28.49 3 0 12.81 -999 ? CL CL D 286 >MET?D 199 -41.83 24.31 -32.75 -38.76 25.56 -35.50 -40.29 24.93 -34.12 2 0 11.53 -999 ? CL CL D 286 >ALA^D 200 -44.43 21.69 -33.59 -44.54 20.33 -32.86 -44.48 21.01 -33.22 2 0 13.11 -999 ? CL CL D 286 >SER^D 201 -47.59 23.26 -35.07 -46.69 24.33 -37.07 -47.14 23.80 -36.07 2 0 14.36 -999 ? CL CL E 286 >ASN^D 202 -50.22 19.39 -35.38 -50.66 20.63 -37.05 -50.44 20.01 -36.22 2 0 13.01 -999 ? CL CL E 286 >PRO^D 203 -51.28 17.72 -30.97 -49.32 17.99 -31.95 -50.30 17.85 -31.46 3 0 15.12 -999 ? CL CL E 286 >GLU^D 204 -51.67 14.55 -34.92 -52.60 16.36 -34.14 -52.14 15.45 -34.53 2 0 14.87 -999 ? CL CL E 286 >ASP^D 205 -45.55 17.83 -35.95 -46.69 18.62 -37.54 -46.12 18.23 -36.75 2 0 14.69 -999 ? CL CL D 286 >LEU^D 206 -44.50 15.66 -31.12 -43.57 17.58 -30.65 -44.03 16.62 -30.89 3 0 12.44 -999 ? CL CL D 286 >GLY^D 207 -45.96 11.48 -33.03 -46.23 12.02 -32.48 -46.10 11.75 -32.76 1 0 12.31 -999 ? O4 SO4 D 285 >VAL^D 208 -48.48 11.98 -30.16 -47.09 12.90 -28.68 -47.78 12.44 -29.42 3 0 12.14 -999 ? O4 SO4 D 285 >ALA^D 209 -52.26 12.61 -30.11 -53.27 11.61 -29.56 -52.76 12.11 -29.83 2 0 15.92 -999 ? O4 SO4 D 285 >ASP^D 210 -52.96 15.35 -26.61 -53.53 17.26 -25.85 -53.25 16.30 -26.23 2 0 15.26 -999 ? CL CL D 287 >LEU^D 211 -48.05 18.09 -26.45 -46.00 18.26 -25.76 -47.03 18.17 -26.10 3 0 15.59 -999 ? O4 SO4 D 285 >LYS^D 212 -50.26 18.86 -22.35 -53.95 14.90 -22.61 -52.10 16.88 -22.48 2 0 14.61 -999 ? CL CL D 287 >LEU^D 213 -50.02 22.88 -19.80 -50.39 24.63 -21.10 -50.20 23.75 -20.45 3 0 7.53 -999 ? CL CL D 287 >GLY^D 214 -47.09 19.97 -17.41 -46.99 19.73 -18.17 -47.04 19.85 -17.79 1 0 8.91 -999 ? CL CL D 287 >ASP^D 215 -46.41 16.78 -21.06 -48.35 15.88 -21.33 -47.38 16.33 -21.20 2 0 13.48 -999 ? CL CL D 287 >ILE^D 216 -42.32 14.54 -17.89 -41.94 14.33 -16.67 -42.13 14.43 -17.28 3 0 12.92 -999 ? O4 SO4 D 285 >VAL^D 217 -40.70 15.13 -22.33 -41.43 16.95 -23.35 -41.07 16.04 -22.84 3 0 11.93 -999 ? O4 SO4 D 285 >ALA^D 218 -37.28 14.12 -23.60 -36.84 12.69 -23.78 -37.06 13.40 -23.69 2 0 8.91 -999 ? O4 SO4 D 285 >ILE^D 219 -34.97 17.75 -25.80 -35.28 19.22 -25.94 -35.12 18.49 -25.87 3 0 10.13 -999 ? CL CL D 286 >GLN^D 220 -34.59 12.18 -28.52 -35.39 10.76 -29.88 -34.99 11.47 -29.20 2 0 8.05 -999 ? CL CL D 286 >ASP^D 221 -29.37 14.95 -30.49 -29.54 12.87 -30.98 -29.45 13.91 -30.73 2 0 6.03 -999 ? CL CL D 286 >HIS^D 222 -31.00 20.11 -28.18 -31.51 21.32 -29.82 -31.26 20.72 -29.00 3 0 7.99 -999 ? CL CL D 286 >ASP^D 223 -25.60 19.05 -24.30 -24.48 19.62 -22.58 -25.04 19.33 -23.44 2 0 15.44 -999 ? CL CL D 286 >ASN^D 224 -29.94 21.71 -21.47 -31.09 22.17 -23.22 -30.52 21.94 -22.34 2 0 13.67 -999 ? CL CL D 286 >SER^D 225 -25.70 21.75 -18.99 -24.59 19.74 -19.71 -25.15 20.75 -19.35 2 0 17.86 -999 ? CL CL D 286 >TYR^D 226 -22.49 24.79 -18.78 -21.16 23.16 -16.94 -21.82 23.97 -17.86 3 0 21.93 -999 ? CL CL D 286 >GLY^D 227 -26.41 27.49 -22.18 -26.44 26.66 -22.07 -26.42 27.07 -22.12 1 0 18.49 -999 ? CL CL D 286 >VAL^D 228 -29.58 26.34 -23.97 -31.65 27.00 -23.55 -30.61 26.67 -23.76 3 0 15.87 -999 ? CL CL D 286 >GLY^D 229 -29.89 23.90 -26.83 -29.18 24.02 -26.60 -29.54 23.96 -26.72 1 0 11.90 -999 ? CL CL D 286 >LYS^D 230 -26.40 22.70 -27.77 -23.11 22.33 -31.16 -24.75 22.52 -29.47 2 0 12.03 -999 ? CL CL D 286 >TYR^D 231 -27.05 18.90 -32.65 -27.18 16.33 -33.75 -27.11 17.62 -33.20 3 0 5.96 -999 ? CL CL D 286 >ARG^D 232 -22.16 16.14 -26.77 -22.92 13.34 -25.64 -22.54 14.74 -26.21 2 0 13.80 -999 ? CL CL D 286 >LYS^D 233 -25.39 13.61 -30.97 -25.84 10.24 -35.01 -25.61 11.93 -32.99 2 0 8.70 -999 ? CL CL D 286 >GLY^D 234 -26.05 11.29 -28.03 -26.26 12.04 -27.96 -26.16 11.67 -28.00 1 0 10.72 -999 ? CL CL D 286 >ALA^D 235 -26.95 14.00 -25.51 -26.66 15.48 -25.59 -26.81 14.74 -25.55 2 0 11.30 -999 ? CL CL D 286 >VAL^D 236 -30.40 13.82 -23.94 -31.32 12.09 -22.96 -30.86 12.96 -23.45 3 0 12.31 -999 ? CL CL D 286 >SER^D 237 -32.37 16.39 -21.95 -31.01 18.29 -22.61 -31.69 17.34 -22.28 2 0 12.98 -999 ? CL CL D 286 >ILE^D 238 -35.61 15.00 -18.69 -36.34 13.78 -19.23 -35.97 14.39 -18.96 3 0 12.33 -999 ? O4 SO4 D 285 >GLY^D 239 -37.97 18.88 -19.50 -38.40 18.20 -19.57 -38.18 18.54 -19.54 1 0 15.64 -999 ? O4 SO4 D 285 >VAL^D 240 -41.44 20.03 -18.58 -42.15 20.15 -16.56 -41.80 20.09 -17.57 3 0 12.66 -999 ? CL CL D 287 >VAL^D 241 -43.94 21.68 -20.91 -44.88 21.02 -22.75 -44.41 21.35 -21.83 3 0 12.29 -999 ? CL CL D 287 >VAL^D 242 -44.75 25.16 -19.52 -42.67 25.64 -18.97 -43.71 25.40 -19.25 3 0 10.15 -999 ? CL CL D 287 >HIS^D 243 -45.29 28.78 -23.47 -43.93 28.94 -25.05 -44.61 28.86 -24.26 3 0 10.94 -999 ? K K D 288 >SER^D 244 -49.23 26.85 -24.95 -50.40 28.76 -25.91 -49.81 27.81 -25.43 2 0 10.14 -999 ? K K D 288 >ALA^D 245 -48.76 26.37 -28.69 -49.67 25.50 -29.60 -49.21 25.93 -29.15 2 0 11.64 -999 ? CL CL E 286 >CYH^D 246 -47.77 29.40 -30.71 -45.96 29.88 -28.67 -46.87 29.64 -29.69 2 0 13.34 -999 ? K K D 288 >VAL^D 247 -48.63 30.80 -34.15 -50.29 32.31 -33.61 -49.46 31.55 -33.88 3 0 10.51 -999 ? CL CL E 286 >SER^D 248 -45.30 32.35 -35.29 -45.53 34.58 -34.44 -45.42 33.46 -34.86 2 0 15.14 -999 ? CL CL E 286 >ALA^D 249 -42.33 30.68 -37.03 -41.59 31.27 -38.26 -41.96 30.97 -37.64 2 0 18.11 -999 ? CL CL D 286 >GLY^D 250 -39.90 29.04 -34.63 -40.67 29.14 -34.40 -40.29 29.09 -34.52 1 0 15.10 -999 ? CL CL D 286 >HIS^D 251 -42.14 31.50 -31.20 -40.82 33.11 -30.92 -41.48 32.31 -31.06 3 0 17.19 -999 ? K K D 288 >GLY^D 252 -44.45 26.49 -29.87 -43.96 26.88 -29.30 -44.20 26.69 -29.59 1 0 16.09 -999 ? CL CL E 286 >PRO^D 253 -46.47 23.38 -27.48 -44.98 25.02 -27.21 -45.72 24.20 -27.35 3 0 15.03 -999 ? K K D 288 >GLY^D 254 -42.18 25.92 -24.15 -42.64 25.27 -23.99 -42.41 25.59 -24.07 1 0 13.91 -999 ? K K D 288 >VAL^D 255 -39.99 23.50 -22.25 -39.57 21.55 -23.13 -39.78 22.53 -22.69 3 0 15.77 -999 ? CL CL D 287 >VAL^D 256 -38.07 24.04 -19.05 -38.33 25.33 -17.35 -38.20 24.69 -18.20 3 0 14.74 -999 ? CL CL D 287 >VAL^D 257 -35.18 21.59 -18.72 -33.42 21.27 -20.01 -34.30 21.43 -19.37 3 0 16.96 -999 ? CL CL D 286 >ILE^D 258 -36.21 19.05 -14.79 -37.51 18.54 -14.70 -36.86 18.80 -14.74 3 0 17.03 -999 ? CL CL D 287 >MET?D 259 -32.19 17.10 -16.41 -32.42 12.85 -15.51 -32.31 14.97 -15.96 2 0 14.45 -999 ? O3 SO4 D 285 >THR^D 260 -29.40 16.77 -18.94 -28.38 18.51 -19.85 -28.89 17.64 -19.40 2 0 16.17 -999 ? CL CL D 286 >GLY^D 261 -26.63 14.28 -19.71 -27.16 14.29 -20.35 -26.90 14.29 -20.03 1 0 16.71 -999 ? CL CL D 286 >ASP^D 262 -24.21 10.81 -21.95 -23.63 9.70 -23.70 -23.92 10.26 -22.83 2 0 15.83 -999 ? CL CL D 286 >GLU^D 263 -26.77 7.84 -25.70 -26.88 7.83 -27.82 -26.83 7.83 -26.76 2 0 12.34 -999 ? CL CL D 286 >SER^D 264 -25.65 6.10 -21.88 -23.59 7.15 -21.11 -24.62 6.62 -21.50 2 0 15.42 -999 ? O1 SO4 D 285 >LYS^D 265 -26.91 7.34 -18.49 -21.60 7.17 -17.83 -24.25 7.26 -18.16 2 0 18.27 -999 ? O1 SO4 D 285 >ILE^D 266 -30.56 10.23 -19.29 -30.87 11.57 -18.80 -30.72 10.90 -19.05 3 0 12.20 -999 ? O1 SO4 D 285 >LEU^D 267 -32.90 4.88 -20.33 -31.11 3.55 -20.57 -32.00 4.22 -20.45 3 0 7.47 -999 ? O1 SO4 D 285 >PRO^D 268 -34.95 9.51 -22.91 -35.63 7.94 -21.43 -35.29 8.72 -22.17 3 0 6.90 -999 ? O1 SO4 D 285 >GLU^D 269 -37.55 3.93 -20.52 -36.91 2.55 -19.03 -37.23 3.24 -19.78 2 0 -4.96 -999 ? O3 SO4 D 285s >GLU^D 270 -44.01 6.67 -25.16 -44.02 7.23 -27.17 -44.01 6.95 -26.17 2 0 -5.49 -999 ? O4 SO4 D 285s >VAL^D 271 -45.53 6.26 -21.18 -44.73 6.63 -19.14 -45.13 6.44 -20.16 3 0 7.12 -999 ? O3 SO4 D 285 >GLU^D 272 -51.36 6.41 -22.35 -50.88 5.09 -23.85 -51.12 5.75 -23.10 2 0 11.15 -999 ? O4 SO4 D 285 >ARG^D 273 -52.12 11.06 -16.91 -52.83 14.06 -16.88 -52.47 12.56 -16.90 2 0 -12.66 -999 ? CL CL D 287s >ALA^D 274 -46.35 11.83 -17.25 -44.95 11.42 -17.70 -45.65 11.62 -17.47 2 0 11.36 -999 ? O3 SO4 D 285 >ASN^D 275 -49.10 15.33 -16.63 -49.66 17.29 -17.11 -49.38 16.31 -16.87 2 0 9.94 -999 ? CL CL D 287 >ILE^D 276 -45.73 18.48 -13.05 -44.93 19.52 -13.58 -45.33 19.00 -13.31 3 0 9.95 -999 ? CL CL D 287 >SER^D 277 -50.36 18.21 -12.37 -51.67 17.38 -14.22 -51.01 17.79 -13.29 2 0 8.92 -999 ? CL CL D 287 >ASP^D 278 -50.31 13.37 -11.72 -51.46 12.90 -13.48 -50.89 13.14 -12.60 2 0 13.38 -999 ? CL CL D 287 >TYR^D 279 -46.66 14.13 -9.50 -46.23 12.31 -11.58 -46.44 13.22 -10.54 3 0 14.56 -999 ? CL CL D 287 >LEU^D 280 -50.88 19.59 -7.35 -51.25 20.76 -9.17 -51.06 20.17 -8.26 3 0 8.19 -999 ? CL CL D 287 >HIS^E 0 -78.29 29.82 -29.01 -79.31 30.90 -27.53 -78.80 30.36 -28.27 3 0 19.89 -999 ? CL CL E 286 >MET?E 1 -75.02 29.85 -34.00 -75.07 33.05 -36.32 -75.05 31.45 -35.16 2 0 15.93 -999 ? CL CL E 286 >ARG^E 2 -71.99 23.69 -35.56 -69.38 23.70 -37.26 -70.68 23.70 -36.41 2 0 11.68 -999 ? CL CL E 286 >THR^E 3 -69.04 28.99 -32.55 -69.84 30.22 -30.99 -69.44 29.60 -31.77 2 0 10.54 -999 ? CL CL E 286 >ASN^E 4 -64.32 28.50 -32.18 -63.78 30.54 -32.10 -64.05 29.52 -32.14 2 0 -4.56 -999 ? CL CL E 286s >LYS^E 5 -66.43 29.47 -27.88 -71.41 26.88 -25.88 -68.92 28.17 -26.88 2 0 14.38 -999 ? CL CL E 286 >ASP^E 6 -64.81 24.94 -26.95 -64.08 24.45 -28.98 -64.44 24.70 -27.97 2 0 8.21 -999 ? CL CL E 286 >ARG^E 7 -60.72 26.22 -31.54 -57.98 24.79 -31.87 -59.35 25.50 -31.70 2 0 5.34 -999 ? CL CL E 286 >LEU^E 8 -62.73 31.67 -26.41 -63.63 32.09 -28.34 -63.18 31.88 -27.37 3 0 7.78 -999 ? CL CL E 286 >VAL^E 9 -59.06 32.23 -23.75 -56.85 32.17 -23.73 -57.96 32.20 -23.74 3 0 9.51 -999 ? K K D 288 >ARG^E 10 -63.16 34.28 -18.20 -65.13 32.22 -19.41 -64.14 33.25 -18.80 2 0 14.05 -999 ? K K D 288 >ILE^E 11 -56.63 36.67 -20.30 -55.54 37.23 -20.94 -56.09 36.95 -20.62 3 0 6.82 -999 ? K K D 288 >SER^E 12 -57.33 39.34 -16.63 -55.15 39.03 -15.58 -56.24 39.18 -16.11 2 0 6.80 -999 ? K K D 288 >VAL^E 13 -57.16 42.78 -18.20 -57.49 43.40 -20.24 -57.33 43.09 -19.22 3 0 11.44 -999 ? K K D 288 >VAL^E 14 -56.49 45.56 -15.74 -55.11 44.60 -14.55 -55.80 45.08 -15.15 3 0 12.47 -999 ? K K D 288 >GLY^E 15 -56.77 49.28 -15.52 -57.02 48.91 -14.80 -56.89 49.09 -15.16 1 0 13.02 -999 ? O4 SO4 E 283 >GLU^E 16 -56.01 53.80 -13.40 -54.27 54.54 -12.46 -55.14 54.17 -12.93 2 0 8.52 -999 ? O2 SO4 C 283 >ILE^E 17 -61.72 54.99 -12.22 -63.10 55.03 -11.80 -62.41 55.01 -12.01 3 0 8.30 -999 ? K K E 287 >ALA^E 18 -59.47 57.49 -15.48 -59.70 57.46 -17.05 -59.58 57.48 -16.27 2 0 7.38 -999 ? K K E 287 >PRO^E 19 -57.45 61.42 -15.13 -59.43 60.49 -14.70 -58.44 60.96 -14.91 3 0 9.38 -999 ? K K E 287 >ALA^E 20 -61.80 63.55 -16.61 -62.75 64.58 -16.16 -62.27 64.06 -16.38 2 0 7.60 -999 ? K K E 287 >LYS^E 21 -59.34 64.68 -19.28 -56.69 58.95 -20.03 -58.02 61.82 -19.66 2 0 10.45 -999 ? K K E 287 >MET?E 22 -59.03 67.98 -21.14 -62.16 70.37 -19.39 -60.60 69.18 -20.26 2 0 12.86 -999 ? K K E 287 >ARG^E 23 -55.02 66.72 -25.82 -52.85 64.55 -25.55 -53.93 65.63 -25.68 2 0 13.68 -999 ? O2 SO4 C 283 >SER^E 24 -57.54 72.70 -23.31 -58.10 74.54 -24.91 -57.82 73.62 -24.11 2 0 19.57 -999 ? K K E 287 >PRO^E 25 -59.12 76.40 -21.57 -59.79 74.25 -21.83 -59.45 75.33 -21.70 3 0 18.78 -999 ? K K E 287 >TYR^E 26 -61.34 77.52 -25.38 -61.42 80.04 -24.24 -61.38 78.78 -24.81 3 0 20.61 -999 ? CL CL C 286 >SER^E 27 -63.38 72.60 -27.61 -64.17 70.85 -26.16 -63.78 71.72 -26.88 2 0 15.04 -999 ? K K E 287 >VAL^E 28 -63.28 73.86 -31.23 -61.58 74.54 -32.52 -62.43 74.20 -31.87 3 0 21.42 -999 ? K K E 287 >THR^E 29 -66.51 73.51 -33.19 -67.90 75.15 -32.61 -67.20 74.33 -32.90 2 0 19.61 -999 ? CL CL C 286 >THR^E 30 -67.15 72.80 -36.89 -68.78 71.32 -36.99 -67.96 72.06 -36.94 2 0 22.97 -999 ? K K E 287 >GLU^E 31 -70.44 76.73 -37.15 -70.76 74.70 -36.70 -70.60 75.71 -36.93 2 0 20.59 -999 ? CL CL C 286 >GLY^E 32 -64.46 77.51 -35.88 -65.15 77.60 -35.45 -64.80 77.56 -35.67 1 0 21.99 -999 ? CL CL C 286 >THR^E 33 -65.76 78.76 -32.50 -67.87 79.09 -32.92 -66.82 78.92 -32.71 2 0 17.33 -999 ? CL CL C 286 >VAL^E 34 -64.80 77.68 -28.99 -62.95 78.82 -28.63 -63.88 78.25 -28.81 3 0 19.28 -999 ? CL CL C 286 >ARG^E 35 -70.00 74.75 -28.16 -72.14 72.85 -26.93 -71.07 73.80 -27.55 2 0 17.57 -999 ? CL CL C 286 >VAL^E 36 -66.04 75.40 -22.63 -64.86 76.55 -21.17 -65.45 75.97 -21.90 3 0 17.95 -999 ? K K E 287 >ILE^E 37 -68.71 71.75 -23.14 -69.25 71.97 -24.47 -68.98 71.86 -23.81 3 0 14.70 -999 ? K K E 287 >PRO^E 38 -68.99 69.25 -18.88 -67.32 69.36 -20.43 -68.15 69.31 -19.65 3 0 10.99 -999 ? K K E 287 >VAL^E 39 -65.26 66.08 -22.35 -63.67 66.86 -23.71 -64.47 66.47 -23.03 3 0 9.73 -999 ? K K E 287 >LEU^E 40 -63.48 61.74 -23.05 -61.44 61.76 -23.66 -62.46 61.75 -23.35 3 0 7.69 -999 ? K K E 287 >GLY^E 41 -62.87 60.35 -18.95 -63.65 60.60 -18.97 -63.26 60.47 -18.96 1 0 -4.56 -999 ? K K E 287s >GLY^E 42 -63.96 60.19 -15.39 -64.16 59.61 -15.88 -64.06 59.90 -15.63 1 0 -4.31 -999 ? K K E 287s >ILE^E 43 -67.17 58.56 -12.18 -67.09 58.01 -11.04 -67.13 58.29 -11.61 3 0 6.41 -999 ? K K E 287 >THR^E 44 -69.81 60.53 -15.56 -69.72 61.14 -17.59 -69.77 60.84 -16.58 2 0 -3.85 -999 ? K K E 287s >TYR^E 45 -71.54 61.46 -11.06 -69.20 61.15 -9.56 -70.37 61.31 -10.31 3 0 8.88 -999 ? K K E 287 >ASN^E 46 -76.22 62.94 -15.14 -75.01 64.54 -16.01 -75.62 63.74 -15.58 2 0 10.27 -999 ? K K E 287 >VAL^E 47 -74.88 59.94 -18.74 -74.07 61.19 -20.38 -74.47 60.57 -19.56 3 0 7.42 -999 ? CL CL E 285 >LYS^E 48 -75.27 56.19 -19.08 -80.75 54.96 -16.22 -78.01 55.58 -17.65 2 0 -8.01 -999 ? CL CL E 285s >VAL^E 49 -75.61 53.48 -21.70 -75.37 51.31 -21.75 -75.49 52.39 -21.72 3 0 4.18 -999 ? CL CL E 285 >GLY^E 50 -79.14 53.73 -23.13 -78.68 54.42 -23.12 -78.91 54.08 -23.12 1 0 7.63 -999 ? CL CL E 285 >ASP^E 51 -78.41 58.50 -22.06 -78.88 58.25 -19.96 -78.64 58.37 -21.01 2 0 7.66 -999 ? CL CL E 285 >SER^E 52 -79.24 59.69 -26.14 -79.69 61.48 -27.65 -79.46 60.58 -26.90 2 0 13.94 -999 ? CL CL E 285 >ALA^E 53 -75.80 60.27 -27.71 -75.27 59.61 -28.99 -75.54 59.94 -28.35 2 0 12.51 -999 ? CL CL E 285 >TYR^E 54 -77.09 63.51 -30.91 -75.74 62.58 -33.14 -76.42 63.05 -32.03 3 0 17.06 -999 ? CL CL E 285 >GLY^E 55 -78.46 66.71 -26.48 -77.78 66.38 -26.29 -78.12 66.54 -26.38 1 0 16.48 -999 ? K K E 287 >TRP^E 56 -76.04 63.49 -23.65 -77.79 63.74 -20.14 -76.92 63.61 -21.89 3 0 11.47 -999 ? CL CL E 285 >ALA^E 57 -73.63 70.16 -23.43 -74.07 71.39 -22.65 -73.85 70.77 -23.04 2 0 15.44 -999 ? K K E 287 >GLY^E 58 -70.37 68.21 -23.80 -70.73 68.31 -24.56 -70.55 68.26 -24.18 1 0 11.80 -999 ? K K E 287 >ASP^E 59 -66.81 67.63 -26.72 -65.65 66.88 -28.36 -66.23 67.25 -27.54 2 0 13.37 -999 ? K K E 287 >HIS^E 60 -64.70 63.04 -28.00 -63.86 63.13 -29.93 -64.28 63.09 -28.96 3 0 12.16 -999 ? K K E 287 >VAL^E 61 -68.73 62.33 -23.29 -70.05 63.60 -22.06 -69.39 62.97 -22.67 3 0 6.90 -999 ? K K E 287 >GLU^E 62 -65.77 58.41 -23.03 -63.72 58.07 -22.58 -64.74 58.24 -22.81 2 0 -5.61 -999 ? K K E 287s >PRO^E 63 -71.39 55.80 -22.20 -70.61 57.35 -20.80 -71.00 56.58 -21.50 3 0 5.00 -999 ? CL CL E 285 >GLY^E 64 -70.48 55.62 -16.90 -69.99 56.15 -17.27 -70.23 55.89 -17.08 1 0 -3.83 -999 ? CL CL E 285s >VAL^E 65 -66.95 54.78 -15.84 -66.62 53.82 -13.90 -66.79 54.30 -14.87 3 0 5.25 -999 ? K K E 287 >SER^E 66 -63.94 55.39 -18.06 -64.68 57.39 -19.21 -64.31 56.39 -18.64 2 0 -2.79 -999 ? K K E 287s >VAL^E 67 -61.10 52.94 -17.42 -61.60 50.97 -16.58 -61.35 51.96 -17.00 3 0 8.68 -999 ? K K E 287 >MET?E 68 -57.54 53.59 -18.51 -55.80 57.23 -17.02 -56.67 55.41 -17.76 2 0 9.08 -999 ? O2 SO4 C 283 >ALA^E 69 -54.29 51.66 -18.41 -53.41 51.41 -19.68 -53.85 51.53 -19.04 2 0 9.97 -999 ? O4 SO4 E 283 >ARG^E 70 -51.99 48.70 -13.10 -49.93 46.45 -12.77 -50.96 47.58 -12.94 2 0 8.75 -999 ? O2 SO4 E 283 >ARG^E 71 -46.46 50.03 -16.90 -47.02 49.86 -13.86 -46.74 49.94 -15.38 2 0 4.30 -999 ? O2 SO4 E 283 >LYS^E 72 -48.61 53.06 -21.67 -47.79 55.87 -26.67 -48.20 54.47 -24.17 2 0 11.58 -999 ? O4 SO4 E 283 >GLU^E 73 -44.78 49.80 -21.62 -44.23 51.42 -20.19 -44.51 50.61 -20.90 2 0 4.80 -999 ? O4 SO4 E 283 >GLU^E 74 -49.78 47.38 -18.62 -49.95 47.45 -16.50 -49.86 47.42 -17.56 2 0 8.18 -999 ? O4 SO4 E 283 >GLU^E 75 -52.51 52.60 -22.71 -52.08 54.54 -23.39 -52.30 53.57 -23.05 2 0 10.79 -999 ? O4 SO4 E 283 >ILE^E 76 -51.49 47.26 -27.05 -50.72 47.15 -28.25 -51.11 47.21 -27.65 3 0 14.93 -999 ? O4 SO4 E 283 >PRO^E 77 -52.11 45.04 -22.77 -53.57 45.20 -24.47 -52.84 45.12 -23.62 3 0 13.36 -999 ? K K D 288 >LEU^E 78 -56.36 48.11 -21.64 -57.85 49.21 -20.50 -57.10 48.66 -21.07 3 0 14.26 -999 ? K K E 287 >MET?E 79 -57.99 48.07 -25.65 -58.97 51.19 -25.15 -58.48 49.63 -25.40 2 0 12.96 -999 ? K K E 287 >THR^E 80 -57.58 44.86 -27.65 -55.93 44.37 -28.99 -56.76 44.61 -28.32 2 0 16.21 -999 ? CL CL E 286 >LEU^E 81 -57.95 41.46 -24.30 -56.36 40.06 -24.86 -57.15 40.76 -24.58 3 0 11.92 -999 ? K K D 288 >SER^E 82 -61.74 44.02 -23.68 -60.67 45.48 -21.98 -61.20 44.75 -22.83 2 0 15.00 -999 ? K K E 287 >CYH^E 83 -65.03 43.02 -25.28 -63.89 40.92 -26.71 -64.46 41.97 -26.00 2 0 14.20 -999 ? CL CL E 286 >ILE^E 84 -69.19 45.32 -26.17 -69.78 46.42 -26.83 -69.49 45.87 -26.50 3 0 11.67 -999 ? CL CL E 285 >GLY^E 85 -70.43 42.79 -22.40 -69.65 42.91 -22.28 -70.04 42.85 -22.34 1 0 11.65 -999 ? CL CL E 285 >ASN^E 86 -65.91 41.62 -20.74 -65.25 40.40 -22.35 -65.58 41.01 -21.54 2 0 15.72 -999 ? CL CL E 285 >GLU^E 87 -67.89 40.13 -14.60 -67.85 38.22 -13.59 -67.87 39.18 -14.09 2 0 16.75 -999 ? CL CL E 285 >VAL^E 88 -65.84 44.17 -14.80 -65.50 46.11 -15.81 -65.67 45.14 -15.30 3 0 11.56 -999 ? CL CL E 285 >ILE^E 89 -64.34 42.61 -10.53 -64.38 41.55 -10.52 -64.36 42.08 -10.52 3 0 12.14 -999 ? O3 SO4 E 284 >VAL^E 90 -63.93 46.84 -8.85 -64.94 48.72 -8.39 -64.44 47.78 -8.62 3 0 8.96 -999 ? O2 SO4 E 284 >MET?E 91 -60.78 45.72 -7.01 -60.98 42.56 -7.92 -60.88 44.14 -7.47 2 0 8.62 -999 ? O3 SO4 E 284 >SER^E 92 -60.02 48.66 -4.65 -58.68 50.22 -6.00 -59.35 49.44 -5.33 2 0 -4.35 -999 ? O1 SO4 E 284s >GLY^E 93 -61.72 51.58 -2.98 -61.95 50.82 -2.81 -61.83 51.20 -2.89 1 0 -3.38 -999 ? O2 SO4 E 284s >ASP^E 94 -65.89 53.25 -1.18 -64.84 54.62 -0.01 -65.37 53.94 -0.60 2 0 6.86 -999 ? O2 SO4 C 284 >ALA^E 95 -67.02 49.97 -4.08 -67.57 50.70 -5.34 -67.29 50.34 -4.71 2 0 8.73 -999 ? O2 SO4 E 284 >LYS^E 96 -64.58 47.04 -3.93 -61.13 45.72 -1.14 -62.86 46.38 -2.54 2 0 -3.36 -999 ? O3 SO4 E 284s >GLY^E 97 -66.37 43.89 -5.10 -66.56 44.58 -5.50 -66.46 44.23 -5.30 1 0 9.31 -999 ? O2 SO4 E 284 >SER^E 98 -68.96 45.66 -7.26 -69.82 47.51 -5.97 -69.39 46.58 -6.62 2 0 11.08 -999 ? O2 SO4 E 284 >ARG^E 99 -70.27 40.91 -12.55 -71.46 38.61 -11.01 -70.86 39.76 -11.78 2 0 16.57 -999 ? CL CL E 285 >GLY^E 100 -70.29 45.96 -14.00 -69.84 45.25 -14.09 -70.06 45.61 -14.05 1 0 9.07 -999 ? CL CL E 285 >PHE^E 101 -71.93 43.63 -17.36 -72.74 41.57 -15.63 -72.34 42.60 -16.50 3 0 10.96 -999 ? CL CL E 285 >VAL^E 102 -68.08 46.78 -20.63 -66.16 46.29 -21.43 -67.12 46.53 -21.03 3 0 9.53 -999 ? CL CL E 285 >THR^E 103 -70.27 49.03 -22.77 -71.00 50.52 -21.38 -70.64 49.77 -22.08 2 0 4.69 -999 ? CL CL E 285 >GLY^E 104 -67.61 50.17 -25.20 -67.24 50.04 -24.48 -67.42 50.11 -24.84 1 0 9.39 -999 ? CL CL E 285 >LYS^E 105 -64.10 51.45 -25.73 -61.67 45.88 -27.96 -62.88 48.67 -26.84 2 0 16.76 -999 ? CL CL E 285 >HIS^E 106 -62.92 57.14 -27.15 -62.51 58.84 -28.32 -62.72 57.99 -27.73 3 0 10.61 -999 ? K K E 287 >GLY^E 107 -59.26 54.83 -28.95 -59.69 55.49 -28.72 -59.47 55.16 -28.84 1 0 13.87 -999 ? K K E 287 >GLY^E 108 -56.74 57.71 -28.71 -56.86 57.13 -28.08 -56.80 57.42 -28.39 1 0 14.80 -999 ? K K E 287 >VAL^E 109 -57.03 58.25 -24.95 -58.76 59.50 -24.51 -57.90 58.88 -24.73 3 0 11.28 -999 ? K K E 287 >ASN^E 110 -56.17 53.88 -24.89 -55.35 53.73 -26.84 -55.76 53.81 -25.86 2 0 15.34 -999 ? K K E 287 >HIS^E 111 -60.53 56.42 -21.46 -59.57 58.13 -20.71 -60.05 57.28 -21.08 3 0 7.65 -999 ? K K E 287 >VAL^E 112 -62.64 51.12 -21.79 -62.23 48.97 -21.68 -62.44 50.05 -21.73 3 0 10.29 -999 ? K K E 287 >LEU^E 113 -66.99 52.97 -21.84 -66.12 54.69 -22.85 -66.56 53.83 -22.35 3 0 6.39 -999 ? K K E 287 >VAL^E 114 -68.11 50.48 -18.03 -66.79 49.24 -16.81 -67.45 49.86 -17.42 3 0 6.80 -999 ? CL CL E 285 >HIS^E 115 -74.16 50.07 -16.86 -76.01 50.46 -15.96 -75.09 50.26 -16.41 3 0 -4.12 -999 ? CL CL E 285s >PHE^E 116 -69.87 49.90 -12.13 -67.25 49.02 -12.50 -68.56 49.46 -12.32 3 0 8.56 -999 ? CL CL E 285 >GLU^E 117 -76.66 47.87 -10.70 -78.68 48.06 -11.42 -77.67 47.96 -11.06 2 0 10.31 -999 ? CL CL E 285 >GLU^E 118 -77.59 55.86 -9.80 -79.19 57.06 -10.58 -78.39 56.46 -10.19 2 0 10.49 -999 ? CL CL E 285 >GLU^E 119 -76.54 50.74 -6.03 -75.08 49.40 -5.20 -75.81 50.07 -5.61 2 0 13.88 -999 ? CL CL E 285 >VAL^E 120 -72.04 52.02 -7.15 -71.32 50.15 -8.05 -71.68 51.09 -7.60 3 0 11.10 -999 ? CL CL E 285 >LEU^E 121 -71.86 56.01 -9.99 -71.96 55.25 -12.07 -71.91 55.63 -11.03 3 0 7.78 -999 ? CL CL E 285 >GLY^E 122 -71.21 57.40 -5.77 -70.81 56.70 -5.82 -71.01 57.05 -5.80 1 0 13.01 -999 ? K K E 287 >LYS^E 123 -68.68 55.12 -4.07 -72.51 50.33 -2.53 -70.60 52.72 -3.30 2 0 12.51 -999 ? O2 SO4 E 284 >LEU^E 124 -66.55 54.91 -8.38 -66.93 52.93 -9.37 -66.74 53.92 -8.88 3 0 10.22 -999 ? K K E 287 >MET?E 125 -63.03 57.25 -7.07 -62.06 60.19 -6.02 -62.54 58.72 -6.54 2 0 10.18 -999 ? O2 SO4 C 284 >VAL^E 126 -60.64 58.06 -9.92 -60.32 59.82 -11.25 -60.48 58.94 -10.58 3 0 9.86 -999 ? K K E 287 >GLY^E 127 -57.63 55.76 -9.53 -58.37 55.46 -9.50 -58.00 55.61 -9.52 1 0 9.62 -999 ? O1 SO4 E 284 >ASP^E 128 -61.14 52.76 -7.85 -61.56 53.81 -6.03 -61.35 53.29 -6.94 2 0 6.69 -999 ? O1 SO4 E 284 >LYS^E 129 -58.40 49.49 -9.56 -54.43 47.70 -5.08 -56.42 48.59 -7.32 2 0 5.42 -999 ? O3 SO4 E 284 >ILE^E 130 -60.89 48.73 -13.33 -62.39 48.95 -13.10 -61.64 48.84 -13.22 3 0 12.03 -999 ? K K E 287 >LEU^E 131 -60.29 43.04 -12.44 -59.69 41.04 -12.62 -59.99 42.04 -12.53 3 0 12.50 -999 ? O3 SO4 E 284 >ILE^E 132 -61.66 44.05 -18.06 -61.91 44.99 -18.94 -61.78 44.52 -18.50 3 0 14.44 -999 ? CL CL E 285 >LYS^E 133 -62.39 39.50 -17.31 -63.82 35.58 -13.07 -63.10 37.54 -15.19 2 0 13.24 -999 ? K K D 288 >ALA^E 134 -61.56 39.78 -21.00 -60.25 40.51 -21.50 -60.91 40.15 -21.25 2 0 12.13 -999 ? K K D 288 >TRP^E 135 -63.89 34.15 -23.29 -67.75 33.60 -22.80 -65.82 33.88 -23.04 3 0 13.22 -999 ? CL CL E 286 >GLY^E 136 -64.30 37.17 -26.94 -63.53 37.15 -26.93 -63.92 37.16 -26.94 1 0 11.39 -999 ? CL CL E 286 >GLN^E 137 -60.62 40.26 -28.53 -61.52 41.49 -30.09 -61.07 40.87 -29.31 2 0 12.80 -999 ? CL CL E 286 >GLY^E 138 -60.77 34.87 -31.34 -61.53 35.19 -31.28 -61.15 35.03 -31.31 1 0 6.13 -999 ? CL CL E 286 >LEU^E 139 -65.63 35.04 -30.93 -67.73 34.42 -30.47 -66.68 34.73 -30.70 3 0 9.31 -999 ? CL CL E 286 >LYS^E 140 -65.55 32.61 -34.95 -60.07 31.76 -37.71 -62.81 32.18 -36.33 2 0 4.49 -999 ? CL CL E 286 >LEU^E 141 -69.88 32.51 -37.18 -70.89 34.12 -36.07 -70.38 33.31 -36.62 3 0 11.65 -999 ? CL CL E 286 >LEU^E 142 -68.17 26.80 -36.72 -66.63 26.38 -35.23 -67.40 26.59 -35.97 3 0 8.41 -999 ? CL CL E 286 >ASP^E 143 -72.29 27.62 -39.90 -72.46 25.76 -38.87 -72.38 26.69 -39.39 2 0 14.13 -999 ? CL CL E 286 >HIS^E 144 -72.49 32.02 -40.69 -74.47 31.37 -40.49 -73.48 31.70 -40.59 3 0 15.44 -999 ? CL CL E 286 >PRO^E 145 -66.80 29.93 -43.81 -67.08 31.47 -42.15 -66.94 30.70 -42.98 3 0 11.65 -999 ? CL CL E 286 >ASP^E 146 -66.93 34.83 -45.67 -65.78 33.48 -46.78 -66.36 34.16 -46.22 2 0 14.79 -999 ? CL CL E 286 >VAL^E 147 -68.48 36.72 -41.49 -70.68 36.82 -41.17 -69.58 36.77 -41.33 3 0 14.36 -999 ? CL CL E 286 >LYS^E 148 -65.96 38.03 -38.97 -62.99 35.15 -42.19 -64.48 36.59 -40.58 2 0 10.60 -999 ? CL CL E 286 >VAL^E 149 -66.90 38.88 -35.40 -68.24 37.19 -34.93 -67.57 38.03 -35.17 3 0 11.72 -999 ? CL CL E 286 >MET?E 150 -64.96 40.74 -32.74 -63.63 43.75 -35.53 -64.30 42.25 -34.13 2 0 14.95 -999 ? CL CL E 286 >ASN^E 151 -65.23 44.35 -30.40 -63.41 45.05 -31.22 -64.32 44.70 -30.81 2 0 16.30 -999 ? CL CL E 286 >ILE^E 152 -69.20 41.09 -29.39 -70.09 41.04 -29.37 -69.64 41.06 -29.38 3 0 15.95 -999 ? CL CL E 286 >ASP^E 153 -69.33 39.46 -24.03 -69.45 38.04 -22.52 -69.39 38.75 -23.28 2 0 16.31 -999 ? CL CL E 285 >PRO^E 154 -67.71 34.85 -26.38 -69.55 36.14 -26.34 -68.63 35.49 -26.36 3 0 13.15 -999 ? CL CL E 286 >ASP^E 155 -72.85 35.41 -22.78 -72.17 33.62 -22.09 -72.51 34.52 -22.43 2 0 17.65 -999 ? CL CL E 286 >LEU^E 156 -73.15 40.34 -24.82 -74.14 42.26 -24.94 -73.65 41.30 -24.88 3 0 13.72 -999 ? CL CL E 285 >PHE^E 157 -72.46 37.30 -30.88 -72.71 36.97 -33.67 -72.58 37.14 -32.28 3 0 15.08 -999 ? CL CL E 286 >GLU^E 158 -75.25 33.31 -28.08 -74.52 32.05 -26.56 -74.89 32.68 -27.32 2 0 16.71 -999 ? CL CL E 286 >LYS^E 159 -78.74 38.24 -27.00 -76.41 38.23 -21.33 -77.57 38.23 -24.17 2 0 15.75 -999 ? CL CL E 285 >LEU^E 160 -77.32 41.00 -30.72 -75.70 42.05 -29.71 -76.51 41.53 -30.22 3 0 17.07 -999 ? CL CL E 285 >GLY^E 161 -81.54 38.97 -31.83 -80.76 38.95 -32.08 -81.15 38.96 -31.96 1 0 21.41 -999 ? CL CL E 285 >ILE^E 162 -77.69 37.88 -34.62 -76.47 38.42 -34.99 -77.08 38.15 -34.80 3 0 19.43 -999 ? CL CL E 286 >GLN^E 163 -83.06 35.60 -35.90 -84.98 36.12 -36.71 -84.02 35.86 -36.30 2 0 26.26 -999 ? CL CL E 286 >GLU^E 164 -77.73 31.04 -37.84 -76.82 29.09 -37.61 -77.27 30.06 -37.72 2 0 17.46 -999 ? CL CL E 286 >LYS^E 165 -81.58 31.66 -42.24 -87.71 31.74 -43.71 -84.64 31.70 -42.97 2 0 29.72 -999 ? CL CL E 286 >ASN^E 166 -81.41 31.28 -46.49 -81.85 30.52 -48.45 -81.63 30.90 -47.47 2 0 26.48 -999 ? CL CL E 286 >GLY^E 167 -76.67 30.85 -45.14 -77.26 31.40 -45.03 -76.96 31.13 -45.08 1 0 20.36 -999 ? CL CL E 286 >LYS^E 168 -77.38 34.51 -44.33 -80.91 34.84 -48.86 -79.15 34.67 -46.60 2 0 26.48 -999 ? CL CL E 286 >ILE^E 169 -75.80 36.76 -40.52 -75.61 35.84 -39.33 -75.70 36.30 -39.92 3 0 18.40 -999 ? CL CL E 286 >HIS^E 170 -81.89 37.78 -41.43 -82.60 37.09 -43.28 -82.24 37.44 -42.36 3 0 25.34 -999 ? CL CL E 286 >VAL^E 171 -79.10 41.58 -37.63 -76.91 41.85 -37.33 -78.00 41.71 -37.48 3 0 22.31 -999 ? CL CL E 286 >PRO^E 172 -82.16 42.25 -34.46 -81.06 43.46 -36.04 -81.61 42.85 -35.25 3 0 21.60 -999 ? CL CL E 285 >VAL^E 173 -80.16 47.65 -36.16 -79.08 47.47 -38.06 -79.62 47.56 -37.11 3 0 20.65 -999 ? CL CL E 285 >VAL^E 174 -81.58 51.10 -35.33 -80.78 51.91 -33.50 -81.18 51.51 -34.41 3 0 18.02 -999 ? CL CL E 285 >ALA^E 175 -79.89 52.71 -38.38 -79.31 54.05 -37.93 -79.60 53.38 -38.15 2 0 20.51 -999 ? CL CL E 285 >LYS^E 176 -77.87 52.01 -41.50 -81.60 47.60 -44.18 -79.74 49.81 -42.84 2 0 27.76 -999 ? CL CL E 285 >ILE^E 177 -74.19 54.71 -40.62 -73.85 55.26 -39.39 -74.02 54.98 -40.00 3 0 21.72 -999 ? CL CL E 285 >PRO^E 178 -75.30 56.90 -45.55 -73.86 55.42 -44.58 -74.58 56.16 -45.07 3 0 26.89 -999 ? CL CL E 285 >ALA^E 179 -69.68 55.07 -45.53 -68.99 54.52 -46.75 -69.34 54.79 -46.14 2 0 28.72 -999 ? CL CL E 285 >HIS^E 180 -71.36 59.89 -47.15 -73.39 60.38 -46.98 -72.38 60.13 -47.07 3 0 -29.50 -999 ? CL CL E 285s >MET?E 181 -70.68 59.53 -42.53 -73.11 61.75 -42.78 -71.90 60.64 -42.65 2 0 25.73 -999 ? K K E 287 >MET?E 182 -67.69 57.77 -40.97 -69.53 55.46 -39.42 -68.61 56.61 -40.20 2 0 21.48 -999 ? CL CL E 285 >GLY^E 183 -64.74 59.97 -39.88 -64.71 59.25 -39.48 -64.72 59.61 -39.68 1 0 22.03 -999 ? K K E 287 >SER^E 184 -62.18 59.99 -37.09 -61.06 60.57 -35.05 -61.62 60.28 -36.07 2 0 18.15 -999 ? K K E 287 >GLY^E 185 -60.52 56.60 -36.51 -60.60 56.81 -37.31 -60.56 56.71 -36.91 1 0 19.67 -999 ? K K E 287 >ILE^E 186 -61.09 55.94 -41.35 -61.95 55.87 -42.53 -61.52 55.91 -41.94 3 0 24.67 -999 ? K K E 287 >GLY^E 187 -57.13 53.82 -40.71 -57.47 53.69 -40.01 -57.30 53.75 -40.36 1 0 25.17 -999 ? K K E 287 >ALA^E 188 -56.38 52.61 -37.18 -57.32 52.55 -35.91 -56.85 52.58 -36.54 2 0 21.18 -999 ? K K E 287 >SER^E 189 -54.24 49.46 -37.29 -52.13 50.04 -36.37 -53.18 49.75 -36.83 2 0 22.15 -999 ? CL CL E 286 >SER^E 190 -56.90 47.19 -35.87 -57.15 45.22 -34.52 -57.02 46.20 -35.19 2 0 16.05 -999 ? CL CL E 286 >SER^E 191 -60.68 47.29 -35.54 -61.15 45.38 -36.89 -60.91 46.34 -36.22 2 0 16.32 -999 ? CL CL E 286 >ALA^E 192 -60.17 45.13 -32.42 -59.33 43.92 -32.32 -59.75 44.52 -32.37 2 0 14.61 -999 ? CL CL E 286 >SER^E 193 -58.55 48.00 -30.52 -56.45 48.46 -31.68 -57.50 48.23 -31.10 2 0 19.47 -999 ? CL CL E 286 >THR^E 194 -60.56 51.14 -31.25 -59.88 52.52 -32.81 -60.22 51.83 -32.03 2 0 17.46 -999 ? K K E 287 >ASP^E 195 -64.73 53.49 -31.09 -63.91 55.31 -30.32 -64.32 54.40 -30.70 2 0 13.07 -999 ? K K E 287 >TYR^E 196 -64.58 53.91 -37.39 -65.84 52.36 -39.37 -65.21 53.14 -38.38 3 0 21.14 -999 ? K K E 287 >ASP^E 197 -66.10 59.55 -35.02 -65.38 59.78 -33.03 -65.74 59.66 -34.02 2 0 15.15 -999 ? K K E 287 >ILE^E 198 -71.48 58.22 -36.71 -72.59 57.45 -36.66 -72.04 57.83 -36.68 3 0 18.90 -999 ? CL CL E 285 >MET?E 199 -69.72 62.41 -37.96 -66.97 63.46 -41.12 -68.34 62.93 -39.54 2 0 23.63 -999 ? K K E 287 >ALA^E 200 -73.43 63.24 -37.71 -74.50 62.15 -37.49 -73.96 62.70 -37.60 2 0 21.09 -999 ? CL CL E 285 >SER^E 201 -73.96 66.62 -36.03 -72.61 68.13 -37.33 -73.28 67.38 -36.68 2 0 22.32 -999 ? K K E 287 >ASN^E 202 -78.58 66.80 -35.84 -78.03 68.76 -35.21 -78.31 67.78 -35.53 2 0 22.69 -999 ? CL CL C 286 >PRO^E 203 -80.40 63.14 -33.24 -79.17 63.02 -35.15 -79.78 63.08 -34.20 3 0 19.71 -999 ? CL CL E 285 >GLU^E 204 -83.55 64.96 -36.97 -82.88 65.63 -35.01 -83.22 65.29 -35.99 2 0 22.83 -999 ? CL CL E 285 >ASP^E 205 -77.15 64.08 -39.85 -77.18 66.18 -39.44 -77.16 65.13 -39.64 2 0 24.95 -999 ? K K E 287 >LEU^E 206 -78.12 58.95 -38.88 -76.04 58.91 -38.40 -77.08 58.93 -38.64 3 0 21.39 -999 ? CL CL E 285 >GLY^E 207 -82.53 59.60 -40.78 -82.23 59.53 -40.06 -82.38 59.56 -40.42 1 0 25.07 -999 ? CL CL E 285 >VAL^E 208 -83.48 58.86 -37.19 -81.91 57.39 -36.62 -82.70 58.12 -36.91 3 0 21.37 -999 ? CL CL E 285 >ALA^E 209 -85.09 60.93 -34.41 -86.48 60.69 -33.73 -85.79 60.81 -34.07 2 0 21.60 -999 ? CL CL E 285 >ASP^E 210 -83.11 59.65 -30.60 -81.82 60.07 -28.95 -82.46 59.86 -29.78 2 0 15.22 -999 ? CL CL E 285 >LEU^E 211 -78.10 58.07 -32.65 -76.69 56.64 -33.51 -77.40 57.36 -33.08 3 0 15.82 -999 ? CL CL E 285 >LYS^E 212 -78.57 56.26 -28.26 -83.70 56.69 -28.50 -81.13 56.47 -28.38 2 0 14.97 -999 ? CL CL E 285 >LEU^E 213 -74.84 55.67 -25.20 -73.78 57.57 -25.06 -74.31 56.62 -25.13 3 0 7.59 -999 ? CL CL E 285 >GLY^E 214 -75.55 51.26 -26.73 -75.74 51.73 -27.39 -75.64 51.49 -27.06 1 0 8.94 -999 ? CL CL E 285 >ASP^E 215 -77.87 52.55 -30.87 -79.76 53.27 -30.17 -78.81 52.91 -30.52 2 0 13.51 -999 ? CL CL E 285 >ILE^E 216 -77.18 47.13 -32.64 -77.23 46.45 -32.01 -77.21 46.79 -32.32 3 0 15.94 -999 ? CL CL E 285 >VAL^E 217 -75.96 50.12 -36.08 -75.01 51.95 -35.32 -75.48 51.03 -35.70 3 0 17.64 -999 ? CL CL E 285 >ALA^E 218 -74.92 49.04 -39.58 -75.88 48.37 -40.60 -75.40 48.70 -40.09 2 0 22.95 -999 ? CL CL E 285 >ILE^E 219 -70.72 51.04 -40.86 -69.71 51.82 -40.19 -70.21 51.43 -40.52 3 0 22.45 -999 ? CL CL E 285 >GLN^E 220 -75.17 50.96 -45.23 -76.91 51.71 -46.27 -76.04 51.34 -45.75 2 0 28.20 -999 ? CL CL E 285 >ASP^E 221 -69.94 50.90 -48.63 -71.67 50.56 -49.73 -70.80 50.73 -49.18 2 0 28.99 -999 ? CL CL E 286 >HIS^E 222 -66.67 51.79 -43.86 -66.05 53.80 -43.96 -66.36 52.79 -43.91 3 0 26.29 -999 ? CL CL E 286 >ASP^E 223 -64.10 45.81 -45.51 -62.82 44.20 -44.94 -63.46 45.00 -45.23 2 0 18.72 -999 ? CL CL E 286 >ASN^E 224 -64.31 46.79 -39.74 -64.76 48.87 -39.95 -64.54 47.83 -39.84 2 0 21.00 -999 ? CL CL E 286 >SER^E 225 -61.67 42.84 -41.00 -62.69 41.85 -42.92 -62.18 42.35 -41.96 2 0 15.66 -999 ? CL CL E 286 >TYR^E 226 -57.33 42.27 -41.49 -57.75 39.52 -41.89 -57.54 40.89 -41.69 3 0 14.06 -999 ? CL CL E 286 >GLY^E 227 -57.64 47.88 -40.09 -58.31 47.49 -40.33 -57.97 47.68 -40.21 1 0 19.60 -999 ? CL CL E 286 >VAL^E 228 -60.49 50.35 -39.62 -61.12 51.23 -37.72 -60.80 50.79 -38.67 3 0 21.95 -999 ? CL CL E 286 >GLY^E 229 -62.86 51.78 -42.21 -62.32 51.29 -42.49 -62.59 51.53 -42.35 1 0 24.07 -999 ? CL CL E 286 >LYS^E 230 -61.84 50.33 -45.54 -59.38 49.42 -49.63 -60.61 49.87 -47.59 2 0 25.47 -999 ? CL CL E 286 >TYR^E 231 -65.44 52.91 -49.94 -67.58 52.81 -51.75 -66.51 52.86 -50.84 3 0 29.72 -999 ? CL CL E 286 >ARG^E 232 -64.53 44.95 -50.47 -67.12 43.30 -49.90 -65.82 44.12 -50.18 2 0 22.44 -999 ? CL CL E 286 >LYS^E 233 -68.75 48.71 -52.09 -72.77 48.69 -56.67 -70.76 48.70 -54.38 2 0 32.55 -999 ? CL CL E 286 >GLY^E 234 -70.93 45.88 -50.84 -70.42 46.22 -50.32 -70.67 46.05 -50.58 1 0 26.14 -999 ? CL CL E 286 >ALA^E 235 -69.15 45.38 -47.51 -67.77 45.88 -47.03 -68.46 45.63 -47.27 2 0 22.55 -999 ? CL CL E 286 >VAL^E 236 -71.19 45.81 -44.36 -73.06 44.81 -43.77 -72.13 45.31 -44.06 3 0 22.58 -999 ? CL CL E 286 >SER^E 237 -70.12 46.21 -40.74 -67.89 46.76 -41.50 -69.01 46.49 -41.12 2 0 20.63 -999 ? CL CL E 286 >ILE^E 238 -72.97 44.72 -37.08 -74.41 44.93 -37.49 -73.69 44.83 -37.28 3 0 20.76 -999 ? CL CL E 285 >GLY^E 239 -71.25 48.07 -34.52 -72.05 48.06 -34.56 -71.65 48.07 -34.54 1 0 17.11 -999 ? CL CL E 285 >VAL^E 240 -72.24 49.49 -31.13 -72.46 48.17 -29.37 -72.35 48.83 -30.25 3 0 12.75 -999 ? CL CL E 285 >VAL^E 241 -72.52 53.19 -30.28 -73.78 54.79 -30.96 -73.15 53.99 -30.62 3 0 12.28 -999 ? CL CL E 285 >VAL^E 242 -70.07 53.86 -27.44 -68.41 52.71 -28.29 -69.24 53.29 -27.87 3 0 10.30 -999 ? CL CL E 285 >HIS^E 243 -67.62 58.56 -27.96 -66.67 59.04 -29.77 -67.14 58.80 -28.86 3 0 10.86 -999 ? K K E 287 >SER^E 244 -71.62 60.90 -27.15 -70.99 62.94 -25.86 -71.31 61.92 -26.50 2 0 9.88 -999 ? K K E 287 >ALA^E 245 -71.86 63.49 -29.97 -73.08 64.37 -30.20 -72.47 63.93 -30.08 2 0 14.85 -999 ? K K E 287 >CYH^E 246 -68.88 65.69 -30.68 -67.31 63.37 -30.29 -68.10 64.53 -30.48 2 0 13.21 -999 ? K K E 287 >VAL^E 247 -68.47 69.37 -31.64 -68.20 70.44 -29.70 -68.33 69.90 -30.67 3 0 17.09 -999 ? K K E 287 >SER^E 248 -65.32 69.23 -33.88 -63.72 69.61 -32.10 -64.52 69.42 -32.99 2 0 18.22 -999 ? K K E 287 >ALA^E 249 -65.04 68.44 -37.60 -64.30 69.25 -38.67 -64.67 68.85 -38.14 2 0 23.44 -999 ? K K E 287 >GLY^E 250 -64.82 64.74 -38.34 -65.16 64.97 -37.66 -64.99 64.85 -38.00 1 0 21.37 -999 ? K K E 287 >HIS^E 251 -63.82 64.12 -33.73 -61.74 63.87 -33.72 -62.78 63.99 -33.73 3 0 17.16 -999 ? K K E 287 >GLY^E 252 -69.31 62.27 -33.59 -68.67 61.77 -33.32 -68.99 62.02 -33.46 1 0 16.20 -999 ? K K E 287 >PRO^E 253 -72.93 60.22 -32.01 -70.69 59.91 -32.15 -71.81 60.06 -32.08 3 0 14.97 -999 ? K K E 287 >GLY^E 254 -68.21 56.49 -31.65 -69.01 56.35 -31.54 -68.61 56.42 -31.60 1 0 13.85 -999 ? K K E 287 >VAL^E 255 -68.76 53.02 -32.99 -70.13 52.69 -34.69 -69.45 52.85 -33.84 3 0 15.94 -999 ? CL CL E 285 >VAL^E 256 -67.05 49.78 -31.97 -66.13 49.00 -30.15 -66.59 49.39 -31.06 3 0 14.86 -999 ? CL CL E 285 >VAL^E 257 -67.35 47.10 -34.69 -66.67 47.12 -36.74 -67.01 47.11 -35.71 3 0 19.23 -999 ? CL CL E 286 >ILE^E 258 -69.71 43.56 -32.57 -70.83 43.94 -31.90 -70.27 43.75 -32.24 3 0 17.13 -999 ? CL CL E 285 >MET?E 259 -69.17 42.11 -37.09 -72.80 39.87 -38.09 -70.99 40.99 -37.59 2 0 17.25 -999 ? CL CL E 286 >THR^E 260 -67.99 42.61 -40.68 -65.98 43.35 -41.19 -66.98 42.98 -40.94 2 0 16.93 -999 ? CL CL E 286 >GLY^E 261 -68.45 40.85 -43.97 -68.76 41.64 -44.04 -68.60 41.25 -44.01 1 0 17.56 -999 ? CL CL E 286 >ASP^E 262 -69.97 40.06 -48.43 -70.48 40.78 -50.40 -70.22 40.42 -49.42 2 0 22.73 -999 ? CL CL E 286 >GLU^E 263 -74.25 43.12 -50.34 -74.30 44.81 -51.62 -74.28 43.96 -50.98 2 0 27.63 -999 ? CL CL E 286 >SER^E 264 -74.62 38.89 -49.51 -72.63 37.66 -50.10 -73.63 38.28 -49.80 2 0 22.28 -999 ? CL CL E 286 >LYS^E 265 -74.16 37.29 -46.03 -72.58 33.69 -49.63 -73.37 35.49 -47.83 2 0 20.75 -999 ? CL CL E 286 >ILE^E 266 -73.97 40.87 -42.77 -73.11 41.10 -41.66 -73.54 40.99 -42.21 3 0 19.84 -999 ? CL CL E 286 >LEU^E 267 -79.68 40.56 -44.11 -79.88 39.75 -46.12 -79.78 40.15 -45.11 3 0 25.35 -999 ? CL CL E 286 >PRO^E 268 -77.14 45.36 -42.36 -78.86 44.06 -41.87 -78.00 44.71 -42.12 3 0 25.20 -999 ? CL CL E 286 >GLU^E 269 -83.53 42.81 -41.64 -83.84 40.77 -41.40 -83.69 41.79 -41.52 2 0 27.68 -999 ? CL CL E 286 >GLU^E 270 -84.13 50.85 -39.28 -83.74 52.64 -40.41 -83.93 51.74 -39.84 2 0 24.45 -999 ? CL CL E 285 >VAL^E 271 -86.01 48.16 -36.07 -85.27 46.26 -35.22 -85.64 47.21 -35.64 3 0 22.17 -999 ? CL CL E 285 >GLU^E 272 -89.06 51.63 -31.81 -91.05 51.49 -31.03 -90.06 51.56 -31.42 2 0 21.97 -999 ? CL CL E 285 >ARG^E 273 -85.44 49.75 -26.93 -83.56 51.43 -25.04 -84.50 50.59 -25.99 2 0 12.48 -999 ? CL CL E 285 >ALA^E 274 -81.71 47.58 -30.67 -81.20 47.19 -32.05 -81.45 47.38 -31.36 2 0 17.01 -999 ? CL CL E 285 >ASN^E 275 -80.38 49.78 -27.00 -79.09 51.11 -26.01 -79.73 50.45 -26.51 2 0 9.91 -999 ? CL CL E 285 >ILE^E 276 -75.68 46.59 -25.58 -74.40 47.06 -25.98 -75.04 46.83 -25.78 3 0 10.05 -999 ? CL CL E 285 >SER^E 277 -78.57 48.28 -22.26 -80.09 50.15 -22.80 -79.33 49.22 -22.53 2 0 8.80 -999 ? CL CL E 285 >ASP^E 278 -82.43 45.84 -23.85 -83.49 47.58 -24.29 -82.96 46.71 -24.07 2 0 13.21 -999 ? CL CL E 285 >TYR^E 279 -79.69 42.72 -24.72 -81.17 43.35 -27.00 -80.43 43.04 -25.86 3 0 14.67 -999 ? CL CL E 285 >LEU^E 280 -75.46 44.91 -19.70 -74.27 46.15 -20.99 -74.86 45.53 -20.35 3 0 8.25 -999 ? CL CL E 285 >VAL^E 281 -77.49 41.95 -17.02 -76.67 43.24 -15.41 -77.08 42.60 -16.22 3 0 11.64 -999 ? CL CL E 285