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 mGLY.A -1 -13.84 42.89 36.93 -13.39 42.00 36.97 -15.26 44.50 35.55 -15.51 43.61 34.73 -14.51 44.22 36.86-999.99-999.99-999.99 1 0 16.78-999 ?-999 ?-999 ? CL CL A 288 mHIS.A 0 -15.61 45.76 35.37 -15.26 46.38 36.07 -15.60 47.14 33.35 -15.00 48.06 33.94 -16.45 46.19 34.24 -17.74 46.81 34.88 3 0 15.78-999 ?-999 ?-999 ? CL CL A 288 mMETA 1 -15.45 46.92 32.01 -15.93 46.15 31.60 -15.18 49.26 31.34 -16.38 49.42 31.07 -14.59 47.85 31.28 -14.51 47.44 29.81 2 0 12.26-999 ?-999 ?-999 ? CL CL A 288 mARG.A 2 -14.38 50.26 31.70 -13.47 49.98 31.99 -15.04 52.09 30.20 -14.11 52.03 29.40 -14.85 51.66 31.65 -13.89 52.64 32.33 2 0 12.25-999 ?-999 ?-999 ? CL CL A 288 mTHR.A 3 -16.24 52.53 29.87 -16.92 52.46 30.60 -17.20 54.44 28.61 -17.61 54.91 29.68 -16.52 53.08 28.55 -17.42 52.13 27.71 2 0 12.77-999 ?-999 ?-999 ? CL CL A 288 mASN~A 4 -17.31 55.08 27.44 -16.82 54.60 26.71 -19.52 56.10 26.87 -20.17 56.95 26.28 -18.05 56.35 27.27 -17.39 57.23 26.19 2 0 14.84-999 ?-999 ?-999 ? CL CL A 288 mLYS~A 5 -20.01 54.91 27.18 -19.35 54.36 27.69 -22.45 55.51 26.98 -23.33 55.64 26.13 -21.35 54.46 26.83 -21.63 53.26 27.74 2 0 17.45-999 ?-999 ?-999 ? CL CL A 288 mASP~A 6 -22.37 56.29 28.04 -21.57 56.13 28.62 -23.35 58.56 27.42 -24.31 59.34 27.42 -23.41 57.30 28.32 -23.39 57.68 29.80 2 0 17.48-999 ?-999 ?-999 ? CL CL B 288 mARG~A 7 -22.25 58.76 26.70 -21.50 58.11 26.88 -22.62 59.44 24.33 -22.68 60.27 23.43 -22.16 59.85 25.73 -20.73 60.35 25.63 2 0 15.75-999 ?-999 ?-999 ? K K B 289 mLEU~A 8 -22.97 58.17 24.16 -22.98 57.63 25.01 -24.68 58.01 22.42 -25.60 58.09 23.22 -23.29 57.61 22.87 -23.15 56.08 22.87 3 0 13.95-999 ?-999 ?-999 ? K K B 289 mVAL.A 9 -24.81 58.28 21.13 -23.96 58.19 20.61 -26.77 57.47 19.92 -26.14 56.70 19.18 -26.10 58.67 20.54 -25.92 59.78 19.50 3 0 10.22-999 ?-999 ?-999 ? K K B 289 mARG.A 10 -28.05 57.31 20.25 -28.38 58.00 20.89 -29.91 56.81 18.76 -30.62 57.76 19.13 -28.88 56.22 19.71 -29.57 55.41 20.83 2 0 9.70-999 ?-999 ?-999 ? K K B 289 mILE^A 11 -29.96 56.27 17.54 -29.48 55.39 17.45 -31.33 55.88 15.52 -30.84 54.77 15.33 -30.66 56.90 16.43 -29.69 57.84 15.63 3 0 7.33-999 ?-999 ?-999 ? K K B 289 mSER^A 12 -32.46 56.26 14.94 -32.74 57.19 15.20 -32.51 55.30 12.67 -32.36 56.29 11.96 -33.20 55.41 14.01 -34.57 56.00 13.77 2 0 8.32-999 ?-999 ?-999 ? K K B 289 mVAL^A 13 -32.15 54.07 12.31 -32.29 53.41 13.04 -32.61 52.79 10.26 -32.98 51.72 10.75 -31.61 53.71 10.99 -30.21 53.09 11.09 3 0 10.97-999 ?-999 ?-999 ? K K B 289 mVAL^A 14 -33.07 53.25 9.11 -32.61 54.09 8.81 -33.61 51.92 7.11 -32.60 52.31 6.50 -34.13 52.62 8.35 -35.16 53.72 7.91 3 0 13.06-999 ?-999 ?-999 ? K K B 289 mGLY^A 15 -34.31 50.83 6.78 -34.95 50.54 7.49 -35.41 49.32 5.22 -36.46 49.52 5.80 -34.16 50.14 5.51-999.99-999.99-999.99 1 0 12.69-999 ?-999 ?-999 ? O3 SO4 A 283 mGLU^A 16 -35.26 48.35 4.33 -34.33 48.30 3.96 -35.69 46.13 3.57 -34.49 46.07 3.22 -36.32 47.47 3.92 -37.06 48.05 2.71 2 0 11.80-999 ?-999 ?-999 ? O1 SO4 A 284 mILE^A 17 -36.47 45.08 3.66 -37.40 45.29 3.94 -35.58 43.69 1.87 -36.39 44.09 0.99 -35.96 43.73 3.37 -36.94 42.60 3.69 3 0 8.80-999 ?-999 ?-999 ? K K A 289 mALA.A 18 -34.35 43.26 1.62 -33.85 42.94 2.43 -34.24 42.04 -0.48 -34.42 40.97 0.11 -33.78 43.27 0.27 -32.18 43.33 0.28 2 0 7.99-999 ?-999 ?-999 ? K K A 289 mPRO.A 19 -34.39 42.15 -1.81 -34.33 43.07 -2.20 -33.36 40.07 -2.62 -32.25 40.54 -2.33 -34.62 40.95 -2.57 -34.94 41.49 -3.96 3 0 8.53-999 ?-999 ?-999 ? K K A 289 mALA.A 20 -33.54 38.80 -2.99 -34.49 38.49 -2.94 -31.84 38.68 -4.64 -32.58 39.10 -5.51 -32.42 37.97 -3.43 -32.87 36.55 -3.82 2 0 7.43-999 ?-999 ?-999 ? K K A 289 mLYS.A 21 -30.52 38.81 -4.68 -30.03 38.37 -3.93 -28.93 38.67 -6.53 -28.14 37.93 -5.95 -29.88 39.55 -5.76 -29.11 40.77 -5.20 2 0 9.84-999 ?-999 ?-999 ? K K A 289 mMETA 22 -29.02 38.76 -7.85 -29.78 39.33 -8.17 -27.90 38.93 -10.00 -28.88 39.28 -10.68 -28.10 38.10 -8.74 -28.69 36.76 -9.18 2 0 12.71-999 ?-999 ?-999 ? K K A 289 mARG.A 23 -26.64 39.22 -10.33 -25.96 38.87 -9.68 -26.10 39.08 -12.75 -26.07 39.54 -13.89 -26.32 39.98 -11.54 -25.11 40.86 -11.27 2 0 15.15-999 ?-999 ?-999 ? O1 SO4 D 283 mSER.A 24 -25.97 37.80 -12.48 -25.94 37.60 -11.50 -26.47 35.53 -12.94 -26.46 35.36 -11.73 -25.87 36.77 -13.53 -24.39 36.45 -13.89 2 0 17.81-999 ?-999 ?-999 ? K K A 289 mPRO.A 25 -26.99 34.62 -13.79 -27.13 34.93 -14.73 -26.09 32.52 -12.73 -26.19 31.77 -11.74 -27.31 33.28 -13.24 -27.96 32.57 -14.41 3 0 17.57-999 ?-999 ?-999 ? K K A 289 mTYR.A 26 -24.93 32.79 -13.33 -25.00 33.52 -14.01 -22.81 32.80 -11.97 -22.68 34.01 -11.95 -23.67 32.10 -13.03 -22.82 31.94 -14.30 3 0 18.65-999 ?-999 ?-999 ? K K A 289 mSER^A 27 -22.20 32.00 -11.12 -22.57 31.07 -11.13 -19.85 31.78 -10.81 -19.86 30.59 -11.10 -21.10 32.43 -10.25 -21.36 32.01 -8.80 2 0 17.37-999 ?-999 ?-999 ? K K A 289 mVAL^A 28 -18.78 32.56 -10.95 -18.95 33.50 -10.66 -16.60 31.58 -10.34 -16.37 32.28 -9.36 -17.49 32.06 -11.47 -16.79 33.15 -12.31 3 0 20.53-999 ?-999 ?-999 ? K K A 289 mTHR.A 29 -16.09 30.37 -10.49 -16.36 29.92 -11.34 -13.75 30.18 -9.61 -13.32 30.81 -10.59 -15.23 29.76 -9.47 -15.31 28.20 -9.50 2 0 21.36-999 ?-999 ?-999 ? K K A 289 mTHR.A 30 -12.97 29.78 -8.63 -13.47 29.33 -7.89 -10.85 29.14 -9.74 -9.76 29.49 -10.22 -11.52 29.97 -8.62 -10.97 29.56 -7.24 2 0 20.79-999 ?-999 ?-999 ? CL CL A 286 mGLU.A 31 -11.52 28.07 -10.17 -12.36 27.92 -9.66 -11.52 27.70 -12.66 -11.25 27.07 -13.69 -11.05 27.22 -11.27 -11.54 25.77 -11.12 2 0 23.57-999 ?-999 ?-999 ? CL CL A 286 mGLY.A 32 -12.24 28.81 -12.69 -12.42 29.21 -11.79 -13.84 28.62 -14.59 -14.00 28.59 -15.80 -12.70 29.38 -13.95-999.99-999.99-999.99 1 0 25.74-999 ?-999 ?-999 ? CL CL A 286 mTHR.A 33 -14.63 27.99 -13.73 -14.31 28.04 -12.79 -17.05 28.09 -13.59 -16.93 28.94 -12.72 -15.85 27.31 -14.12 -15.90 25.85 -13.56 2 0 24.94-999 ?-999 ?-999 ? K K A 289 mVAL^A 34 -18.22 27.79 -14.12 -18.15 27.08 -14.82 -20.40 27.50 -13.01 -20.49 26.31 -13.34 -19.46 28.46 -13.71 -20.21 29.12 -14.88 3 0 22.22-999 ?-999 ?-999 ? K K A 289 mARG^A 35 -21.10 28.04 -12.03 -20.85 29.00 -11.86 -23.35 28.16 -11.15 -23.25 29.39 -11.09 -22.12 27.30 -11.26 -21.65 26.98 -9.85 2 0 19.59-999 ?-999 ?-999 ? K K A 289 mVAL.A 36 -24.50 27.50 -11.14 -24.41 26.52 -11.30 -26.30 27.89 -9.48 -26.89 26.86 -9.22 -25.76 28.17 -10.89 -26.81 27.79 -11.93 3 0 17.58-999 ?-999 ?-999 ? K K A 289 mILE.A 37 -26.09 28.84 -8.58 -25.69 29.67 -8.98 -26.98 29.97 -6.56 -26.71 31.05 -7.07 -26.42 28.67 -7.15 -25.16 28.18 -6.32 3 0 14.15-999 ?-999 ?-999 ? K K A 289 mPRO.A 38 -27.74 29.87 -5.45 -27.98 28.93 -5.20 -27.04 31.87 -4.14 -26.00 31.31 -3.78 -28.18 31.04 -4.70 -28.99 30.43 -3.53 3 0 10.42-999 ?-999 ?-999 ? K K A 289 mVAL.A 39 -27.28 33.18 -4.05 -28.22 33.44 -4.28 -26.81 34.96 -2.42 -27.39 34.42 -1.50 -26.29 34.14 -3.64 -25.88 35.01 -4.87 3 0 8.85-999 ?-999 ?-999 ? K K A 289 mLEU.A 40 -26.60 36.28 -2.45 -26.22 36.60 -3.32 -28.33 37.78 -1.44 -29.08 37.55 -2.41 -26.91 37.16 -1.34 -25.81 38.24 -1.24 3 0 6.18-999 ?-999 ?-999 ? K K A 289 mGLY.A 41 -28.70 38.49 -0.38 -28.02 38.51 0.35 -31.08 38.31 0.29 -30.85 37.17 0.77 -29.98 39.17 -0.30-999.99-999.99-999.99 1 0 -4.65-999 ?-999 ?-999 ? K K A 289s mGLY.A 42 -32.29 38.86 0.26 -32.29 39.82 -0.01 -33.63 37.72 2.08 -32.85 38.16 2.93 -33.49 38.12 0.61-999.99-999.99-999.99 1 0 -4.46-999 ?-999 ?-999 ? K K A 289s mILE^A 43 -34.66 36.93 2.32 -35.30 36.91 1.54 -34.42 34.76 3.22 -34.99 34.03 2.41 -34.91 36.17 3.53 -36.45 36.09 3.90 3 0 4.43-999 ?-999 ?-999 ? K K A 289 mTHR^A 44 -33.34 34.37 3.88 -32.97 35.05 4.51 -33.32 32.20 4.79 -33.01 32.44 5.94 -32.78 33.04 3.67 -31.26 33.12 3.68 2 0 -4.39-999 ?-999 ?-999 ? K K A 289s mTYR.A 45 -34.11 31.20 4.46 -34.11 31.01 3.47 -34.12 29.39 6.24 -34.50 29.02 7.34 -34.91 30.46 5.46 -36.14 29.82 4.83 3 0 7.93-999 ?-999 ?-999 ? K K A 289 mASN.A 46 -33.03 28.86 5.69 -32.70 29.31 4.86 -30.93 27.90 6.58 -30.19 26.95 6.74 -32.40 27.69 6.29 -32.63 26.45 5.44 2 0 8.93-999 ?-999 ?-999 ? CL CL A 287 mVAL.A 47 -30.52 29.16 6.61 -31.22 29.82 6.34 -29.27 30.68 8.01 -29.90 31.70 7.76 -29.16 29.54 6.99 -28.31 29.98 5.80 3 0 6.66-999 ?-999 ?-999 ? CL CL A 287 mLYS.A 48 -28.68 30.46 9.17 -28.14 29.62 9.21 -27.53 31.55 11.03 -26.66 30.70 10.96 -28.83 31.39 10.29 -29.94 30.91 11.24 2 0 -3.47-999 ?-999 ?-999 ? CL CL A 287s mVAL.A 49 -27.41 32.66 11.75 -28.17 33.30 11.65 -26.05 31.70 13.53 -27.00 31.18 14.06 -26.24 32.91 12.60 -26.37 34.27 13.39 3 0 4.07-999 ?-999 ?-999 ? CL CL A 287 mGLY.A 50 -24.83 31.21 13.64 -24.15 31.75 13.14 -24.27 28.79 13.53 -23.59 27.88 13.92 -24.52 30.00 14.43-999.99-999.99-999.99 1 0 7.60-999 ?-999 ?-999 ? CL CL A 287 mASP.A 51 -24.83 28.81 12.32 -25.43 29.59 12.18 -23.15 27.87 10.80 -22.54 28.95 10.88 -24.56 27.75 11.32 -25.51 27.87 10.12 2 0 8.56-999 ?-999 ?-999 ? CL CL A 287 mSER.A 52 -22.64 26.78 10.24 -23.21 25.96 10.35 -21.43 27.79 8.36 -22.47 27.96 7.72 -21.38 26.80 9.52 -21.02 25.41 8.96 2 0 11.56-999 ?-999 ?-999 ? CL CL A 287 mALA.A 53 -20.31 28.44 8.11 -19.58 28.26 8.77 -19.91 28.53 5.71 -20.03 29.06 4.60 -20.15 29.33 6.98 -18.97 30.30 7.24 2 0 11.76-999 ?-999 ?-999 ? CL CL A 287 mTYR.A 54 -19.53 27.27 5.90 -19.47 27.02 6.87 -20.28 25.25 4.64 -21.21 25.14 5.43 -19.23 26.33 4.82 -17.88 25.63 5.08 3 0 14.86-999 ?-999 ?-999 ? CL CL A 287 mGLY.A 55 -20.12 24.48 3.58 -19.32 24.71 3.02 -22.44 23.77 2.73 -23.42 23.01 2.85 -21.05 23.38 3.27-999.99-999.99-999.99 1 0 16.30-999 ?-999 ?-999 ? CL CL A 287 mTRP.A 56 -22.55 24.95 2.16 -21.73 25.52 2.25 -23.50 25.42 -0.04 -22.44 25.91 -0.46 -23.78 25.34 1.46 -24.30 26.70 1.99 3 0 13.48-999 ?-999 ?-999 ? K K A 289 mALA.A 57 -24.44 24.94 -0.84 -25.17 24.45 -0.36 -24.89 26.55 -2.58 -26.06 26.80 -2.91 -24.40 25.12 -2.29 -25.23 24.07 -2.98 2 0 14.48-999 ?-999 ?-999 ? K K A 289 mGLY.A 58 -23.98 27.49 -2.37 -23.07 27.13 -2.16 -23.02 29.74 -2.42 -21.93 29.22 -2.22 -24.28 28.91 -2.45-999.99-999.99-999.99 1 0 11.78-999 ?-999 ?-999 ? K K A 289 mASP.A 59 -23.18 31.02 -2.67 -24.13 31.27 -2.84 -22.52 33.24 -1.94 -23.61 33.71 -2.17 -22.07 31.98 -2.67 -21.73 32.33 -4.13 2 0 11.62-999 ?-999 ?-999 ? K K A 289 mHIS.A 60 -21.71 33.77 -1.04 -20.87 33.25 -0.91 -23.42 34.92 0.40 -24.11 35.92 0.60 -22.07 35.01 -0.33 -22.15 36.17 -1.32 3 0 9.53-999 ?-999 ?-999 ? K K A 289 mVAL.A 61 -23.81 33.72 0.76 -23.16 32.98 0.61 -25.16 34.32 2.67 -24.25 34.15 3.51 -25.13 33.55 1.34 -25.52 32.08 1.54 3 0 6.72-999 ?-999 ?-999 ? K K A 289 mGLU.A 62 -26.17 35.17 2.83 -26.81 35.17 2.06 -27.38 35.35 4.93 -28.51 35.11 4.49 -26.32 36.01 4.02 -26.71 37.43 3.62 2 0 -4.29-999 ?-999 ?-999 ? K K A 289s mPRO.A 63 -27.02 35.03 6.18 -26.08 35.25 6.44 -29.13 35.33 7.40 -28.93 36.55 7.43 -27.98 34.40 7.06 -27.16 34.14 8.34 3 0 4.62-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 64 -30.30 34.72 7.63 -30.29 33.74 7.46 -31.99 36.47 7.06 -32.17 36.16 5.88 -31.49 35.44 8.07-999.99-999.99-999.99 1 0 -3.80-999 ?-999 ?-999 ? CL CL A 287s mVAL^A 65 -32.18 37.69 7.53 -31.85 37.82 8.46 -31.79 39.80 6.35 -31.10 40.38 7.18 -32.81 38.75 6.75 -33.94 39.44 7.54 3 0 4.30-999 ?-999 ?-999 ? K K A 289 mSER^A 66 -31.69 40.02 5.05 -32.26 39.40 4.50 -31.68 42.34 4.33 -32.78 42.34 3.74 -30.86 41.04 4.47 -30.36 40.64 3.10 2 0 -4.32-999 ?-999 ?-999 ? K K A 289s mVAL^A 67 -31.12 43.43 4.85 -30.19 43.29 5.19 -30.98 45.71 4.08 -29.80 45.92 4.33 -31.78 44.72 4.91 -31.89 45.21 6.39 3 0 8.11-999 ?-999 ?-999 ? K K A 289 mMETA 68 -31.63 46.31 3.09 -32.58 46.01 2.97 -31.64 48.69 2.48 -32.66 48.84 3.13 -31.01 47.31 2.26 -31.17 46.94 0.77 2 0 10.60-999 ?-999 ?-999 ? K K A 289 mALA^A 69 -31.01 49.70 1.89 -30.23 49.43 1.34 -32.69 51.36 1.16 -32.86 50.72 0.15 -31.48 51.08 2.07 -30.34 52.06 1.79 2 0 10.22-999 ?-999 ?-999 ? O1 SO4 A 283 mARG^A 70 -33.53 52.33 1.53 -33.32 52.71 2.43 -34.18 53.43 -0.60 -34.89 53.49 -1.59 -34.66 52.76 0.67 -35.57 53.75 1.39 2 0 7.33-999 ?-999 ?-999 ? O3 SO4 A 283 mARG^A 71 -32.98 53.98 -0.55 -32.54 53.89 0.34 -30.90 54.80 -1.45 -30.46 54.65 -0.31 -32.38 54.66 -1.72 -32.98 56.06 -1.92 2 0 5.11-999 ?-999 ?-999 ? O1 SO4 A 283 mLYS^A 72 -30.15 55.12 -2.51 -30.67 55.33 -3.33 -28.17 56.11 -1.37 -27.22 55.79 -0.67 -28.70 55.16 -2.44 -28.15 55.57 -3.80 2 0 7.12-999 ?-999 ?-999 ? O1 SO4 A 283 mGLU^A 73 -28.78 57.27 -1.28 -29.54 57.37 -1.92 -28.44 57.86 1.14 -27.82 58.44 2.03 -28.38 58.32 -0.33 -29.26 59.57 -0.49 2 0 7.61-999 ?-999 ?-999 ? O1 SO4 A 283 mGLU^A 74 -29.23 56.83 1.39 -29.67 56.47 0.56 -28.53 55.08 3.06 -28.63 54.53 4.15 -29.42 56.28 2.75 -30.88 55.94 2.94 2 0 9.17-999 ?-999 ?-999 ? O1 SO4 A 283 mGLU^A 75 -27.67 54.69 2.12 -27.68 55.25 1.29 -25.69 53.76 3.34 -25.47 52.92 4.16 -26.78 53.52 2.31 -26.15 53.07 1.02 2 0 11.48-999 ?-999 ?-999 ? O1 SO4 A 283 mILE^A 76 -25.03 54.90 3.25 -25.37 55.50 2.53 -24.32 55.15 5.66 -23.69 54.44 6.45 -23.90 55.22 4.16 -23.18 56.54 3.79 3 0 14.19-999 ?-999 ?-999 ? O1 SO4 A 283 mPRO^A 77 -25.42 55.83 6.03 -25.89 56.35 5.32 -26.30 54.31 7.85 -25.99 53.82 8.92 -25.83 55.72 7.45 -26.95 56.75 7.58 3 0 13.50-999 ?-999 ?-999 ? K K B 289 mLEU^A 78 -27.02 53.63 6.97 -27.26 54.13 6.14 -26.18 51.41 7.59 -26.12 50.74 8.63 -27.40 52.26 7.23 -28.13 51.67 6.05 3 0 15.04-999 ?-999 ?-999 ? O1 SO4 A 283 mMETA 79 -25.17 51.46 6.73 -25.32 52.11 5.98 -23.05 51.12 7.98 -22.31 50.35 8.54 -23.98 50.63 6.87 -23.23 50.63 5.55 2 0 15.63-999 ?-999 ?-999 ? K K A 289 mTHR^A 80 -23.04 52.41 8.25 -23.73 52.94 7.74 -22.60 52.81 10.64 -21.88 52.32 11.50 -22.09 52.99 9.21 -21.78 54.45 8.91 2 0 16.70-999 ?-999 ?-999 ? K K B 289 mLEU^A 81 -23.87 53.17 10.87 -24.40 53.33 10.04 -24.88 51.99 12.82 -24.89 51.83 14.04 -24.39 53.31 12.23 -25.50 54.38 12.34 3 0 14.04-999 ?-999 ?-999 ? K K B 289 mSER^A 82 -25.25 51.06 11.94 -25.14 51.34 10.99 -24.65 48.88 12.98 -23.60 48.64 12.35 -25.77 49.75 12.38 -26.44 49.03 11.21 2 0 15.72-999 ?-999 ?-999 ? CL CL A 287 mCYH^A 83 -24.86 48.50 14.24 -25.76 48.77 14.60 -24.38 46.37 15.38 -25.57 46.17 15.66 -23.87 47.77 15.03 -23.50 48.52 16.32 2 0 14.91-999 ?-999 ?-999 ? CL CL A 287 mILE^A 84 -23.46 45.41 15.36 -22.55 45.72 15.09 -24.39 43.96 17.10 -23.85 44.50 18.09 -23.77 44.02 15.70 -22.52 43.13 15.62 3 0 11.99-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 85 -25.56 43.33 17.19 -25.88 42.93 16.33 -27.38 44.29 18.61 -28.15 44.21 19.55 -26.27 43.24 18.44-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? CL CL A 287 mASN^A 86 -27.46 45.28 17.71 -26.78 45.25 16.98 -29.85 45.70 17.62 -30.03 44.72 16.89 -28.48 46.31 17.82 -28.30 47.45 16.81 2 0 13.47-999 ?-999 ?-999 ? CL CL A 287 mGLU^A 87 -30.81 46.31 18.32 -30.49 47.03 18.93 -32.77 46.34 16.84 -32.51 47.41 16.33 -32.19 45.95 18.20 -33.00 46.61 19.31 2 0 13.51-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 88 -33.56 45.42 16.27 -33.66 44.59 16.82 -35.72 45.35 15.10 -36.10 44.33 15.69 -34.22 45.63 14.97 -33.66 44.71 13.92 3 0 12.48-999 ?-999 ?-999 ? CL CL A 287 mILE^A 89 -36.55 46.27 14.60 -36.09 47.04 14.17 -38.66 46.17 13.31 -38.37 47.07 12.51 -38.01 46.12 14.70 -38.67 47.18 15.57 3 0 11.96-999 ?-999 ?-999 ? O4 SO4 A 284 mVAL^A 90 -39.53 45.19 13.05 -39.61 44.51 13.78 -41.43 46.15 11.90 -42.24 46.10 12.80 -40.27 45.14 11.81 -40.83 43.72 11.44 3 0 8.94-999 ?-999 ?-999 ? O4 SO4 A 284 mMETA 91 -41.48 47.05 10.93 -40.86 46.86 10.17 -43.50 48.22 9.98 -44.32 49.12 10.00 -42.36 48.22 10.99 -41.51 49.48 10.80 2 0 6.22-999 ?-999 ?-999 ? O4 SO4 A 284 mSER^A 92 -43.54 47.23 9.09 -42.73 46.65 9.12 -44.78 45.53 7.86 -43.91 44.78 8.19 -44.66 47.02 8.17 -44.47 47.83 6.86 2 0 -3.56-999 ?-999 ?-999 ? O4 SO4 A 284s mGLY^A 93 -45.91 45.14 7.25 -46.56 45.89 7.13 -46.77 42.88 7.91 -47.13 43.37 8.98 -46.17 43.75 6.81-999.99-999.99-999.99 1 0 -3.36-999 ?-999 ?-999 ? O3 SO4 A 284s mASP^A 94 -46.84 41.59 7.64 -46.42 41.33 6.78 -46.76 40.40 9.87 -47.36 39.99 10.84 -47.50 40.65 8.56 -47.76 39.30 7.87 2 0 6.17-999 ?-999 ?-999 ? O3 SO4 A 284 mALA^A 95 -45.46 40.65 9.90 -45.09 41.00 9.03 -44.40 41.74 11.85 -43.50 41.85 12.68 -44.67 40.42 11.13 -43.41 39.67 10.83 2 0 8.30-999 ?-999 ?-999 ? O3 SO4 A 284 mLYS^A 96 -45.19 42.76 11.54 -45.88 42.53 10.85 -44.92 43.98 13.71 -45.72 43.34 14.35 -45.02 44.08 12.17 -46.16 45.02 11.80 2 0 -6.21-999 ?-999 ?-999 ? O4 SO4 A 284s mGLY^A 97 -43.90 44.58 14.29 -43.28 45.04 13.65 -42.76 43.49 16.23 -42.33 43.50 17.38 -43.74 44.57 15.75-999.99-999.99-999.99 1 0 9.14-999 ?-999 ?-999 ? O4 SO4 A 284 mSER^A 98 -42.44 42.56 15.35 -42.97 42.59 14.50 -40.02 42.21 15.81 -39.63 43.18 15.13 -41.40 41.58 15.62 -41.34 40.58 14.48 2 0 11.71-999 ?-999 ?-999 ? O4 SO4 A 284 mARG^A 99 -39.26 41.63 16.74 -39.64 40.81 17.16 -36.87 41.17 16.82 -37.02 40.00 17.06 -37.97 42.17 17.08 -38.01 42.59 18.54 2 0 12.60-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 100 -35.74 41.67 16.35 -35.79 42.65 16.15 -33.30 41.59 16.53 -33.35 42.64 17.19 -34.56 40.85 16.16-999.99-999.99-999.99 1 0 9.28-999 ?-999 ?-999 ? CL CL A 287 mPHE^A 101 -32.17 41.04 16.06 -32.32 40.21 15.52 -30.05 41.66 15.02 -30.15 40.74 14.19 -30.85 41.60 16.32 -30.09 40.72 17.34 3 0 8.69-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 102 -29.22 42.70 14.89 -29.37 43.41 15.58 -27.08 41.72 14.12 -26.55 41.62 15.24 -28.19 42.77 13.84 -27.54 44.18 13.73 3 0 8.71-999 ?-999 ?-999 ? CL CL A 287 mTHR^A 103 -26.81 40.89 13.12 -27.38 41.03 12.32 -24.50 40.29 12.43 -23.39 39.75 12.64 -25.77 39.86 13.20 -26.28 38.50 12.57 2 0 6.87-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 104 -24.66 41.24 11.54 -25.56 41.68 11.54 -23.97 42.58 9.57 -25.09 43.02 9.52 -23.56 41.60 10.64-999.99-999.99-999.99 1 0 9.38-999 ?-999 ?-999 ? CL CL A 287 mLYS^A 105 -23.05 42.90 8.70 -22.15 42.51 8.90 -22.30 43.44 6.52 -21.19 42.94 6.83 -23.33 43.76 7.57 -23.33 45.25 7.95 2 0 10.74-999 ?-999 ?-999 ? K K A 289 mHIS^A 106 -22.69 43.70 5.28 -23.54 44.21 5.24 -21.89 44.44 3.07 -22.90 44.93 2.60 -21.94 43.29 4.09 -22.56 42.01 3.47 3 0 10.76-999 ?-999 ?-999 ? K K A 289 mGLY^A 107 -20.67 44.88 2.78 -19.94 44.37 3.23 -20.57 45.65 0.43 -20.59 44.49 0.05 -20.44 46.00 1.90-999.99-999.99-999.99 1 0 13.76-999 ?-999 ?-999 ? K K A 289 mGLY^A 108 -20.68 46.66 -0.40 -20.62 47.55 0.06 -22.34 46.66 -2.14 -22.78 47.75 -2.44 -20.87 46.48 -1.85-999.99-999.99-999.99 1 0 14.73-999 ?-999 ?-999 ? K K A 289 mVAL^A 109 -23.11 45.58 -2.00 -22.59 44.74 -1.85 -25.14 46.43 -0.89 -26.25 46.96 -0.96 -24.58 45.64 -2.06 -25.25 44.24 -2.13 3 0 12.08-999 ?-999 ?-999 ? K K A 289 mASN^A 110 -24.37 46.46 0.20 -23.55 45.89 0.11 -25.93 46.78 2.07 -26.94 47.47 2.05 -24.67 47.25 1.40 -24.71 48.75 1.10 2 0 12.18-999 ?-999 ?-999 ? K K A 289 mHIS^A 111 -25.83 45.58 2.64 -24.94 45.14 2.49 -26.51 44.85 4.86 -25.39 44.53 5.20 -26.90 44.95 3.41 -27.22 43.53 2.90 3 0 8.91-999 ?-999 ?-999 ? K K A 289 mVAL^A 112 -27.47 45.12 5.73 -28.28 45.54 5.32 -28.11 43.54 7.37 -29.22 43.38 6.84 -27.34 44.83 7.14 -27.86 45.96 8.02 3 0 9.30-999 ?-999 ?-999 ? K K A 289 mLEU^A 113 -27.52 42.62 8.14 -26.70 42.94 8.61 -28.65 41.11 9.66 -28.06 41.56 10.66 -28.06 41.26 8.28 -26.98 40.22 8.03 3 0 6.86-999 ?-999 ?-999 ? K K A 289 mVAL^A 114 -29.82 40.47 9.71 -30.07 40.00 8.87 -31.16 39.09 11.21 -31.61 38.34 10.32 -30.66 40.49 10.90 -31.85 41.49 10.70 3 0 6.00-999 ?-999 ?-999 ? CL CL A 287 mHIS^A 115 -31.07 38.75 12.49 -30.54 39.39 13.05 -33.03 37.85 13.70 -33.13 38.65 14.64 -31.67 37.57 13.03 -30.76 36.90 14.06 3 0 -3.96-999 ?-999 ?-999 ? CL CL A 287s mPHE^A 116 -34.04 37.14 13.20 -33.82 36.68 12.34 -35.61 35.57 14.22 -35.08 34.65 13.57 -35.35 37.03 13.86 -36.51 37.50 12.94 3 0 6.64-999 ?-999 ?-999 ? CL CL A 287 mGLU^A 117 -36.46 35.36 15.22 -36.74 36.19 15.70 -37.58 33.38 14.34 -38.18 34.06 13.49 -36.92 34.01 15.56 -37.83 33.98 16.78 2 0 8.36-999 ?-999 ?-999 ? CL CL A 287 mGLU^A 118 -37.40 32.08 14.24 -37.00 31.66 15.06 -39.24 31.57 12.63 -39.54 31.72 11.45 -37.76 31.36 13.05 -37.45 29.89 13.18 2 0 8.82-999 ?-999 ?-999 ? CL CL A 287 mGLU^A 119 -40.13 31.64 13.61 -39.73 31.51 14.51 -41.82 33.17 12.57 -42.76 33.27 11.78 -41.58 31.90 13.37 -42.35 32.14 14.68 2 0 12.31-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 120 -41.01 34.19 12.86 -40.32 33.98 13.55 -40.84 35.43 10.69 -41.46 36.12 9.89 -41.15 35.49 12.20 -40.29 36.56 12.86 3 0 11.49-999 ?-999 ?-999 ? CL CL A 287 mLEU^A 121 -39.91 34.56 10.30 -39.63 33.92 11.01 -40.43 34.26 7.86 -40.42 34.79 6.75 -39.39 34.60 8.91 -38.20 33.69 8.74 3 0 9.95-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 122 -41.35 33.37 8.24 -41.22 33.06 9.19 -43.51 33.93 7.14 -44.37 33.73 6.31 -42.43 32.89 7.36-999.99-999.99-999.99 1 0 13.07-999 ?-999 ?-999 ? K K A 289 mLYS^A 123 -43.46 35.02 7.90 -42.70 35.02 8.55 -43.84 37.33 7.05 -44.56 38.24 6.65 -44.43 36.11 7.78 -44.98 36.49 9.14 2 0 11.07-999 ?-999 ?-999 ? O3 SO4 A 284 mLEU^A 124 -42.55 37.31 6.84 -42.10 36.47 7.13 -41.97 38.45 4.72 -42.08 37.42 4.04 -41.87 38.44 6.23 -40.39 38.52 6.60 3 0 10.19-999 ?-999 ?-999 ? O3 SO4 A 284 mMETA 125 -41.85 39.64 4.20 -41.69 40.37 4.87 -40.85 40.85 2.38 -40.56 41.79 3.13 -41.93 39.87 2.77 -43.33 40.39 2.40 2 0 9.84-999 ?-999 ?-999 ? O3 SO4 A 284 mVAL^A 126 -40.21 40.59 1.24 -40.42 39.70 0.85 -39.97 42.90 0.50 -41.11 43.01 0.00 -39.29 41.54 0.63 -38.83 41.08 -0.79 3 0 10.41-999 ?-999 ?-999 ? K K A 289 mGLY^A 127 -39.28 43.95 0.92 -38.37 43.73 1.27 -40.42 45.74 2.22 -40.72 46.92 2.42 -39.87 45.30 0.87-999.99-999.99-999.99 1 0 10.13-999 ?-999 ?-999 ? O3 SO4 A 284 mASP^A 128 -40.58 44.80 3.16 -40.30 43.87 2.90 -40.14 46.13 5.13 -38.91 45.97 5.01 -41.12 45.16 4.48 -41.40 43.94 5.38 2 0 7.45-999 ?-999 ?-999 ? O3 SO4 A 284 mLYS^A 129 -40.70 47.13 5.81 -41.70 47.11 5.84 -39.23 47.72 7.74 -39.82 47.05 8.59 -39.90 48.17 6.45 -40.72 49.41 6.74 2 0 7.95-999 ?-999 ?-999 ? O1 SO4 A 284 mILE^A 130 -38.00 48.17 7.92 -37.73 48.84 7.23 -36.50 48.96 9.74 -35.95 49.87 9.13 -37.13 47.73 9.02 -35.99 46.75 8.52 3 0 10.94-999 ?-999 ?-999 ? O4 SO4 A 284 mLEU^A 131 -36.62 48.94 11.05 -37.16 48.17 11.40 -34.90 49.31 12.67 -35.13 48.39 13.43 -36.03 49.95 11.89 -37.08 50.49 12.87 3 0 12.64-999 ?-999 ?-999 ? O4 SO4 A 284 mILE^A 132 -33.70 49.85 12.50 -33.64 50.50 11.75 -32.39 50.67 14.36 -32.27 51.82 14.00 -32.57 49.52 13.35 -31.28 49.29 12.52 3 0 14.27-999 ?-999 ?-999 ? K K B 289 mLYS^A 133 -32.39 50.33 15.64 -32.61 49.38 15.83 -30.55 51.29 16.83 -29.99 50.54 17.64 -32.09 51.29 16.66 -32.78 50.93 17.94 2 0 12.47-999 ?-999 ?-999 ? K K B 289 mALA^A 134 -29.90 52.11 16.00 -30.48 52.74 15.49 -27.78 52.72 17.10 -28.17 53.79 17.60 -28.47 52.10 15.87 -28.03 52.76 14.62 2 0 12.55-999 ?-999 ?-999 ? K K B 289 mTRP^A 135 -26.76 52.02 17.57 -26.49 51.23 17.01 -24.76 51.65 18.87 -24.71 50.44 18.77 -26.10 52.39 18.78 -27.01 52.02 19.94 3 0 13.82-999 ?-999 ?-999 ? K K B 289 mGLY^A 136 -23.69 52.40 19.02 -23.86 53.38 18.95 -21.20 52.53 18.70 -20.09 52.43 19.25 -22.39 51.80 19.26-999.99-999.99-999.99 1 0 16.62-999 ?-999 ?-999 ? K K B 289 mGLN^A 137 -21.41 53.24 17.59 -22.34 53.20 17.24 -20.03 55.22 17.85 -20.93 55.97 18.25 -20.33 53.99 16.97 -20.61 54.40 15.52 2 0 16.31-999 ?-999 ?-999 ? K K B 289 mGLY^A 138 -18.75 55.37 18.14 -18.16 54.73 17.64 -17.74 55.74 20.39 -17.11 56.41 21.23 -18.24 56.36 19.09-999.99-999.99-999.99 1 0 16.21-999 ?-999 ?-999 ? CL CL A 288 mLEU^A 139 -18.06 54.46 20.56 -18.56 54.06 19.79 -16.19 53.75 21.94 -15.44 53.48 20.98 -17.70 53.72 21.76 -18.20 52.28 21.70 3 0 14.15-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 140 -15.78 54.10 23.16 -16.53 54.36 23.77 -14.14 53.35 24.89 -14.96 53.39 25.81 -14.38 54.09 23.58 -13.86 55.51 23.73 2 0 10.69-999 ?-999 ?-999 ? CL CL A 288 mLEU^A 141 -12.99 52.68 24.98 -12.49 52.64 24.12 -11.62 53.10 26.94 -10.52 53.41 26.50 -12.52 52.07 26.22 -11.81 50.74 25.99 3 0 8.32-999 ?-999 ?-999 ? CL CL A 288 mLEU^A 142 -12.15 53.66 28.01 -12.97 53.21 28.35 -10.19 54.56 29.28 -9.38 55.47 29.46 -11.55 54.85 28.61 -12.52 55.44 29.65 3 0 8.76-999 ?-999 ?-999 ? CL CL A 288 mASP^A 143 -9.97 53.31 29.66 -10.75 52.70 29.52 -7.73 52.26 29.17 -6.62 51.87 29.50 -8.69 52.87 30.23 -8.94 51.85 31.35 2 0 6.73-999 ?-999 ?-999 ? CL CL A 288 mHIS^A 144 -8.16 52.19 27.91 -9.07 52.60 27.78 -7.53 52.41 25.58 -8.10 51.95 24.58 -7.38 51.57 26.84 -7.83 50.12 26.60 3 0 -3.42-999 ?-999 ?-999 ? CL CL A 288s mPRO^A 145 -7.03 53.66 25.62 -6.52 53.88 26.45 -6.66 54.13 23.18 -7.17 54.51 22.13 -7.23 54.60 24.52 -6.54 55.86 25.00 3 0 4.68-999 ?-999 ?-999 ? CL CL A 288 mASP^A 146 -5.66 53.28 23.21 -5.39 53.01 24.14 -5.68 51.51 21.42 -5.27 51.01 20.39 -5.05 52.78 21.98 -3.55 52.55 22.18 2 0 -3.94-999 ?-999 ?-999 ? CL CL A 288s mVAL^A 147 -6.69 51.01 22.12 -6.81 51.46 23.01 -8.84 50.52 21.11 -9.65 51.03 21.88 -7.53 49.92 21.64 -7.86 48.90 22.77 3 0 5.14-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 148 -9.01 50.47 19.79 -8.27 50.04 19.29 -11.27 49.94 19.09 -10.98 48.75 18.81 -10.20 51.02 19.16 -9.91 51.52 17.74 2 0 8.63-999 ?-999 ?-999 ? CL CL A 288 mVAL^A 149 -12.51 50.35 19.33 -12.58 51.30 19.65 -14.67 50.14 18.24 -14.68 51.35 18.05 -13.66 49.47 19.14 -14.33 49.07 20.47 3 0 11.41-999 ?-999 ?-999 ? CL CL A 288 mMETA 150 -15.54 49.31 17.66 -15.49 48.37 17.98 -17.44 48.68 16.30 -17.21 47.53 16.64 -16.47 49.78 16.65 -15.67 50.15 15.40 2 0 15.08-999 ?-999 ?-999 ? CL CL A 288 mASN^A 151 -18.50 49.06 15.58 -18.62 50.05 15.51 -20.13 47.15 15.92 -20.66 46.12 15.51 -19.41 48.11 14.96 -18.64 47.30 13.90 2 0 17.41-999 ?-999 ?-999 ? CL CL A 287 mILE^A 152 -20.17 47.51 17.19 -19.88 48.45 17.36 -21.51 47.27 19.26 -21.18 48.28 19.82 -20.61 46.58 18.24 -19.37 45.85 18.94 3 0 16.59-999 ?-999 ?-999 ? CL CL A 287 mASP^A 153 -22.70 46.71 19.42 -22.89 45.96 18.78 -22.91 47.05 21.80 -22.31 46.02 22.12 -23.63 47.15 20.44 -24.86 46.27 20.42 2 0 16.69-999 ?-999 ?-999 ? CL CL A 287 mPRO^A 154 -22.90 48.15 22.56 -23.38 48.94 22.19 -22.64 47.02 24.79 -21.79 46.48 25.50 -22.20 48.12 23.83 -22.49 49.52 24.41 3 0 18.22-999 ?-999 ?-999 ? CL CL A 288 mASP^A 155 -23.93 46.69 24.82 -24.51 47.22 24.20 -23.90 44.24 25.20 -23.49 43.39 26.00 -24.40 45.60 25.69 -25.93 45.61 25.85 2 0 18.88-999 ?-999 ?-999 ? CL CL A 287 mLEU^A 156 -23.92 44.02 23.89 -24.32 44.76 23.35 -21.87 42.67 23.59 -21.34 41.59 23.85 -23.39 42.78 23.33 -23.70 42.66 21.84 3 0 15.87-999 ?-999 ?-999 ? CL CL A 287 mPHE^A 157 -21.17 43.81 23.51 -21.72 44.61 23.27 -19.39 43.28 25.13 -18.41 42.55 25.29 -19.73 43.85 23.75 -19.21 45.28 23.59 3 0 17.13-999 ?-999 ?-999 ? CL CL A 288 mGLU^A 158 -20.21 43.60 26.12 -20.97 44.19 25.83 -20.18 41.58 27.67 -19.80 41.03 28.69 -20.01 43.10 27.49 -20.97 43.80 28.46 2 0 17.74-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 159 -20.76 40.92 26.69 -21.00 41.48 25.90 -20.00 38.61 26.05 -20.14 37.39 26.03 -21.02 39.48 26.79 -22.44 39.16 26.29 2 0 18.42-999 ?-999 ?-999 ? CL CL A 287 mLEU^A 160 -18.97 39.22 25.48 -18.92 40.20 25.68 -16.88 37.83 25.36 -15.98 37.29 24.75 -18.02 38.51 24.61 -17.46 39.46 23.59 3 0 15.33-999 ?-999 ?-999 ? O3 SO4 A 285 mGLY^A 161 -16.92 37.86 26.68 -17.70 38.36 27.05 -14.55 37.91 27.53 -13.52 37.35 27.91 -15.90 37.19 27.50-999.99-999.99-999.99 1 0 13.29-999 ?-999 ?-999 ? O3 SO4 A 285 mILE^A 162 -14.57 39.18 27.15 -15.48 39.51 26.91 -12.94 40.44 28.51 -13.77 40.82 29.31 -13.36 40.00 27.10 -13.56 41.28 26.22 3 0 12.85-999 ?-999 ?-999 ? O3 SO4 A 285 mGLN^A 163 -11.63 40.43 28.77 -11.05 40.15 28.00 -9.86 41.69 30.08 -8.95 41.55 29.25 -11.10 40.78 30.08 -10.80 39.52 30.89 2 0 13.13-999 ?-999 ?-999 ? O3 SO4 A 285 mGLU^A 164 -9.88 42.63 31.03 -10.75 42.69 31.51 -7.80 42.76 32.30 -8.21 42.19 33.31 -8.75 43.49 31.38 -9.23 44.71 32.18 2 0 10.62-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 165 -6.51 42.83 32.00 -6.32 43.23 31.09 -4.13 42.94 32.57 -3.70 42.85 31.40 -5.48 42.37 32.94 -5.39 40.84 32.95 2 0 11.55-999 ?-999 ?-999 ? CL CL A 288 mASN^A 166 -3.45 43.51 33.56 -3.96 43.58 34.42 -1.96 45.04 32.30 -0.94 45.16 31.62 -2.07 43.97 33.39 -1.14 42.78 33.08 2 0 10.89-999 ?-999 ?-999 ? CL CL A 288 mGLY^A 167 -3.03 45.81 32.15 -3.76 45.63 32.81 -3.35 46.22 29.75 -3.14 46.90 28.74 -3.13 46.83 31.12-999.99-999.99-999.99 1 0 7.18-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 168 -3.75 44.94 29.70 -3.86 44.52 30.60 -5.41 43.69 28.35 -6.01 43.40 29.36 -4.00 44.24 28.42 -3.02 43.09 28.21 2 0 7.46-999 ?-999 ?-999 ? CL CL A 288 mILE^A 169 -5.92 43.57 27.14 -5.29 43.87 26.41 -7.13 41.64 26.27 -6.51 41.48 25.23 -7.25 43.05 26.87 -8.00 43.99 25.88 3 0 8.67-999 ?-999 ?-999 ? CL CL A 288 mHIS^A 170 -7.70 40.65 26.96 -8.07 40.97 27.84 -9.15 39.00 25.84 -10.20 39.41 26.36 -7.80 39.23 26.52 -7.58 38.31 27.72 3 0 9.07-999 ?-999 ?-999 ? O3 SO4 A 285 mVAL^A 171 -9.12 38.38 24.67 -8.22 38.05 24.40 -10.45 36.75 23.37 -9.60 36.26 22.64 -10.31 38.20 23.84 -10.25 39.12 22.61 3 0 9.09-999 ?-999 ?-999 ? O3 SO4 A 285 mPRO^A 172 -11.53 36.06 23.78 -12.12 36.52 24.44 -12.06 34.76 21.75 -12.86 35.58 21.31 -11.77 34.72 23.25 -12.98 34.21 24.08 3 0 8.06-999 ?-999 ?-999 ? O3 SO4 A 285 mVAL^A 173 -11.40 33.88 21.00 -10.74 33.35 21.54 -11.58 32.23 19.15 -10.91 31.41 19.79 -11.61 33.71 19.56 -10.55 34.48 18.70 3 0 7.78-999 ?-999 ?-999 ? O2 SO4 A 285 mVAL^A 174 -12.27 31.90 18.06 -12.80 32.64 17.64 -10.98 30.28 16.69 -10.55 29.16 16.52 -12.21 30.52 17.56 -13.48 30.09 16.84 3 0 8.63-999 ?-999 ?-999 ? O2 SO4 A 285 mALA^A 175 -10.44 31.35 16.14 -10.86 32.20 16.43 -8.57 32.54 15.09 -9.13 33.62 15.28 -9.34 31.25 15.17 -9.88 30.90 13.77 2 0 7.98-999 ?-999 ?-999 ? O2 SO4 A 285 mLYS^A 176 -7.29 32.41 14.75 -7.00 31.46 14.70 -5.99 33.42 13.03 -5.40 32.41 12.63 -6.41 33.55 14.48 -5.18 33.53 15.37 2 0 -7.75-999 ?-999 ?-999 ? O2 SO4 A 285s mILE^A 177 -6.34 34.42 12.24 -6.66 35.21 12.76 -5.09 35.23 10.29 -5.00 36.39 10.66 -6.25 34.37 10.77 -7.53 34.92 10.14 3 0 8.54-999 ?-999 ?-999 ? CL CL A 286 mPRO^A 178 -4.17 34.64 9.51 -4.31 33.66 9.33 -3.48 36.47 8.02 -4.44 36.28 7.30 -3.06 35.40 8.98 -2.22 34.34 8.27 3 0 4.75-999 ?-999 ?-999 ? CL CL A 286 mALA^A 179 -2.74 37.58 8.02 -1.99 37.55 8.68 -3.21 38.29 5.67 -4.11 38.78 4.99 -2.97 38.71 7.13 -1.82 39.68 7.21 2 0 4.09-999 ?-999 ?-999 ? CL CL A 286 mHIS^A 180 -2.38 37.37 5.19 -1.73 37.01 5.86 -3.76 36.20 3.41 -4.02 35.97 2.24 -2.46 36.95 3.77 -1.24 36.09 3.35 3 0 -4.28-999 ?-999 ?-999 ? CL CL A 286s mMETA 181 -4.54 35.80 4.41 -4.17 36.00 5.31 -6.97 36.11 3.97 -8.07 35.71 3.65 -5.82 35.12 4.17 -6.16 34.15 5.31 2 0 7.25-999 ?-999 ?-999 ? CL CL A 286 mMETA 182 -6.71 37.40 4.14 -5.78 37.59 4.44 -7.65 38.94 2.44 -6.57 39.16 1.89 -7.72 38.44 3.90 -7.52 39.59 4.87 2 0 8.98-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 183 -8.82 39.10 1.84 -9.60 38.93 2.44 -9.92 40.63 0.26 -9.77 41.72 0.82 -8.95 39.48 0.45-999.99-999.99-999.99 1 0 11.74-999 ?-999 ?-999 ? CL CL A 286 mSER^A 184 -10.98 40.34 -0.48 -11.05 39.37 -0.71 -12.44 42.23 0.19 -12.87 41.75 1.25 -11.95 41.32 -0.93 -13.14 40.57 -1.52 2 0 15.36-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 185 -12.34 43.54 -0.07 -11.95 43.74 -0.96 -11.63 45.33 1.53 -11.87 46.38 2.12 -12.77 44.57 0.89-999.99-999.99-999.99 1 0 16.48-999 ?-999 ?-999 ? CL CL A 286 mILE^A 186 -10.40 44.83 1.44 -10.37 43.90 1.07 -9.24 46.92 1.07 -9.45 46.89 -0.17 -9.23 45.63 1.88 -7.88 44.92 1.65 3 0 13.97-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 187 -9.02 48.03 1.75 -8.90 47.91 2.74 -10.24 50.11 1.12 -10.27 51.26 0.67 -8.96 49.31 1.12-999.99-999.99-999.99 1 0 16.57-999 ?-999 ?-999 ? CL CL A 286 mALA^A 188 -11.32 49.51 1.59 -11.21 48.54 1.80 -12.24 51.48 2.69 -11.37 51.42 3.56 -12.56 50.27 1.78 -13.66 49.39 2.40 2 0 19.36-999 ?-999 ?-999 ? CL CL A 286 mSER^A 189 -12.96 52.58 2.48 -13.67 52.46 1.78 -12.70 53.72 4.69 -11.90 54.35 5.35 -12.72 53.83 3.20 -13.79 54.86 2.84 2 0 21.78-999 ?-999 ?-999 ? CL CL A 286 mSER^A 190 -13.67 52.98 5.20 -14.19 52.49 4.51 -14.31 51.50 7.07 -15.27 50.94 6.53 -13.93 52.90 6.64 -15.08 53.82 7.01 2 0 21.21-999 ?-999 ?-999 ? CL CL A 288 mSER^A 191 -13.58 50.97 8.04 -12.77 51.51 8.27 -15.27 49.75 9.41 -15.81 48.71 9.77 -13.92 49.71 8.70 -12.85 49.28 9.73 2 0 19.37-999 ?-999 ?-999 ? CL CL A 288 mALA^A 192 -15.79 50.95 9.63 -15.20 51.69 9.31 -18.27 50.81 9.35 -19.40 50.72 9.78 -17.11 51.14 10.29 -17.26 52.56 10.82 2 0 19.86-999 ?-999 ?-999 ? CL CL A 288 mSER^A 193 -18.00 50.66 8.06 -17.04 50.57 7.82 -19.10 49.43 6.15 -19.89 49.36 5.19 -19.11 50.62 7.12 -19.25 51.96 6.44 2 0 18.24-999 ?-999 ?-999 ? K K A 289 mTHR^A 194 -18.25 48.46 6.45 -17.70 48.63 7.27 -17.53 46.08 6.34 -16.97 46.20 7.44 -18.15 47.25 5.63 -17.38 47.55 4.34 2 0 16.31-999 ?-999 ?-999 ? K K A 289 mASP^A 195 -17.67 44.92 5.72 -18.33 44.96 4.97 -15.77 43.52 5.08 -15.68 44.19 4.04 -16.92 43.72 6.07 -17.82 42.49 6.02 2 0 15.44-999 ?-999 ?-999 ? K K A 289 mTYR^A 196 -14.86 42.62 5.43 -14.87 42.35 6.39 -13.77 40.61 4.55 -14.05 40.05 5.62 -13.93 42.10 4.42 -12.59 42.88 4.32 3 0 15.65-999 ?-999 ?-999 ? CL CL A 286 mASP^A 197 -13.35 39.98 3.44 -12.97 40.61 2.76 -12.17 37.73 3.69 -11.06 38.09 3.34 -13.44 38.50 3.27 -13.75 38.09 1.82 2 0 14.63-999 ?-999 ?-999 ? CL CL A 286 mILE^A 198 -12.40 36.65 4.42 -13.32 36.59 4.80 -11.40 34.71 3.44 -12.37 34.00 3.23 -11.38 35.63 4.63 -11.63 34.75 5.86 3 0 12.35-999 ?-999 ?-999 ? CL CL A 286 mMETA 199 -10.33 34.67 2.67 -9.54 35.18 3.00 -9.86 32.46 1.61 -8.98 31.98 0.92 -10.39 33.89 1.42 -9.74 34.62 0.26 2 0 12.67-999 ?-999 ?-999 ? CL CL A 286 mALA^A 200 -10.45 31.79 2.57 -11.08 32.35 3.11 -11.28 29.58 2.11 -12.47 29.75 2.38 -10.20 30.38 2.82 -10.25 30.12 4.32 2 0 13.35-999 ?-999 ?-999 ? CL CL A 286 mSER^A 201 -10.89 28.70 1.21 -9.90 28.70 1.08 -12.47 26.77 1.37 -13.60 26.34 1.14 -11.84 27.83 0.49 -11.16 27.12 -0.69 2 0 16.75-999 ?-999 ?-999 ? CL CL A 286 mASN^A 202 -11.69 26.33 2.36 -10.80 26.78 2.36 -11.66 25.77 4.75 -10.64 26.40 4.91 -12.07 25.32 3.34 -11.37 24.01 3.05 2 0 17.66-999 ?-999 ?-999 ? CL CL A 286 mPRO^A 203 -12.44 25.42 5.78 -13.25 24.86 5.57 -10.69 25.32 7.59 -9.97 25.96 8.37 -12.05 25.89 7.11 -13.22 25.45 8.02 3 0 16.96-999 ?-999 ?-999 ? CL CL A 286 mGLU^A 204 -10.34 24.13 7.10 -11.03 23.71 6.51 -7.87 24.40 6.95 -6.79 24.37 7.54 -9.06 23.50 7.40 -8.95 22.11 6.74 2 0 16.67-999 ?-999 ?-999 ? O2 SO4 A 285 mASP^A 205 -8.09 25.21 5.91 -8.97 25.07 5.46 -6.80 27.23 6.61 -5.77 27.92 6.56 -7.10 26.21 5.50 -7.54 26.96 4.25 2 0 13.41-999 ?-999 ?-999 ? CL CL A 286 mLEU^A 206 -7.69 27.32 7.59 -8.50 26.74 7.47 -7.04 27.47 9.99 -6.96 28.07 11.07 -7.47 28.21 8.74 -8.75 28.98 9.06 3 0 12.23-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 207 -6.80 26.17 9.86 -6.91 25.83 8.93 -7.57 24.99 11.96 -7.33 24.61 13.11 -6.42 25.35 11.01-999.99-999.99-999.99 1 0 12.14-999 ?-999 ?-999 ? O2 SO4 A 285 mVAL^A 208 -8.81 25.08 11.48 -8.85 25.45 10.55 -10.91 23.72 11.48 -10.91 23.69 10.26 -9.99 24.69 12.25 -10.77 25.93 12.75 3 0 12.51-999 ?-999 ?-999 ? O2 SO4 A 285 mALA^A 209 -11.64 22.91 12.22 -11.50 23.01 13.20 -13.82 22.65 11.02 -14.44 22.14 10.10 -12.58 21.94 11.63 -13.03 20.89 12.68 2 0 15.67-999 ?-999 ?-999 ? O2 SO4 A 285 mASP^A 210 -14.16 23.80 11.56 -13.57 24.08 12.32 -15.13 26.09 11.44 -14.45 26.47 12.40 -15.30 24.59 11.10 -16.62 24.08 11.69 2 0 16.31-999 ?-999 ?-999 ? O2 SO4 A 285 mLEU^A 211 -15.74 26.93 10.63 -16.08 26.50 9.79 -17.37 28.61 10.76 -17.95 28.26 9.73 -15.89 28.34 10.94 -15.05 29.24 10.03 3 0 15.19-999 ?-999 ?-999 ? CL CL A 287 mLYS^A 212 -17.97 29.20 11.78 -17.35 29.46 12.53 -19.75 30.92 11.67 -19.02 31.80 12.11 -19.40 29.44 11.81 -19.98 28.94 13.12 2 0 11.55-999 ?-999 ?-999 ? CL CL A 287 mLEU^A 213 -20.92 31.17 11.08 -21.35 30.36 10.66 -21.71 32.90 12.53 -22.22 32.12 13.34 -21.51 32.49 11.07 -22.85 32.48 10.33 3 0 8.49-999 ?-999 ?-999 ? CL CL A 287 mGLY^A 214 -21.24 34.10 12.86 -20.85 34.60 12.08 -20.02 34.41 15.03 -19.92 34.89 16.16 -21.28 34.63 14.22-999.99-999.99-999.99 1 0 8.93-999 ?-999 ?-999 ? CL CL A 287 mASP^A 215 -19.04 33.68 14.47 -19.24 33.37 13.54 -16.97 34.67 15.41 -16.84 35.55 14.51 -17.80 33.39 15.21 -16.88 32.33 14.54 2 0 12.61-999 ?-999 ?-999 ? CL CL A 287 mILE^A 216 -16.35 34.74 16.57 -16.61 34.02 17.21 -13.97 35.26 16.47 -13.55 34.18 16.88 -15.36 35.79 16.85 -15.39 36.28 18.34 3 0 12.68-999 ?-999 ?-999 ? O2 SO4 A 285 mVAL^A 217 -13.28 36.04 15.64 -13.75 36.89 15.39 -10.98 36.83 15.35 -11.36 37.98 15.52 -11.97 35.69 15.14 -11.99 35.35 13.62 3 0 10.84-999 ?-999 ?-999 ? O2 SO4 A 285 mALA^A 218 -9.70 36.49 15.31 -9.55 35.51 15.29 -8.05 37.51 13.87 -7.93 36.47 13.20 -8.62 37.48 15.27 -7.47 37.15 16.29 2 0 9.87-999 ?-999 ?-999 ? O2 SO4 A 285 mILE^A 219 -7.69 38.70 13.43 -8.00 39.44 14.03 -5.56 39.42 12.57 -5.42 40.49 13.16 -6.92 38.90 12.19 -7.58 39.84 11.21 3 0 9.63-999 ?-999 ?-999 ? CL CL A 286 mGLN^A 220 -4.54 38.63 12.27 -4.81 37.80 11.79 -2.57 39.96 11.60 -2.76 39.81 10.39 -3.16 38.99 12.61 -2.32 37.73 12.70 2 0 7.40-999 ?-999 ?-999 ? CL CL A 286 mASP^A 221 -1.88 40.97 12.13 -1.97 41.01 13.12 -1.89 42.84 10.44 -1.39 43.30 9.41 -1.08 41.92 11.36 0.01 41.21 10.57 2 0 7.04-999 ?-999 ?-999 ? CL CL A 286 mHIS^A 222 -3.13 43.07 10.82 -3.43 42.52 11.60 -4.49 45.08 11.11 -5.04 44.75 12.19 -3.99 44.04 10.13 -5.18 43.37 9.48 3 0 9.14-999 ?-999 ?-999 ? CL CL A 286 mASP^A 223 -4.27 46.33 10.73 -3.68 46.41 9.92 -6.11 47.97 10.70 -6.11 48.22 9.51 -4.84 47.48 11.42 -3.88 48.67 11.50 2 0 12.76-999 ?-999 ?-999 ? CL CL A 286 mASN^A 224 -7.18 48.11 11.47 -7.01 47.91 12.43 -9.05 49.81 11.62 -10.27 50.01 11.68 -8.49 48.53 10.95 -9.46 47.37 11.11 2 0 15.31-999 ?-999 ?-999 ? CL CL A 288 mSER^A 225 -8.16 50.67 12.08 -7.22 50.41 11.88 -9.33 52.91 11.98 -10.19 53.61 12.52 -8.53 51.88 12.81 -7.29 52.58 13.32 2 0 13.36-999 ?-999 ?-999 ? CL CL A 288 mTYR^A 226 -8.97 53.02 10.70 -8.22 52.42 10.44 -10.09 53.14 8.52 -11.16 52.56 8.56 -9.61 53.93 9.75 -8.68 55.15 9.44 3 0 16.82-999 ?-999 ?-999 ? CL CL A 288 mGLY^A 227 -9.34 53.12 7.43 -8.56 53.74 7.46 -9.45 50.78 6.62 -8.86 50.40 7.62 -9.66 52.24 6.30-999.99-999.99-999.99 1 0 18.41-999 ?-999 ?-999 ? CL CL A 286 mVAL^A 228 -9.90 49.93 5.71 -10.25 50.37 4.88 -8.57 47.81 5.52 -8.13 47.94 4.38 -9.87 48.48 5.95 -11.10 47.76 5.26 3 0 15.60-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 229 -7.98 47.05 6.42 -8.27 47.25 7.36 -5.58 46.47 5.82 -4.85 45.88 4.99 -7.01 46.01 6.05-999.99-999.99-999.99 1 0 11.85-999 ?-999 ?-999 ? CL CL A 286 mLYS^A 230 -5.15 47.48 6.57 -5.83 47.90 7.18 -2.91 46.80 7.08 -3.06 46.48 8.25 -3.76 47.90 6.47 -3.50 49.23 7.18 2 0 11.74-999 ?-999 ?-999 ? CL CL A 286 mTYR^A 231 -2.00 46.24 6.28 -2.07 46.52 5.32 -0.02 46.07 7.64 0.60 47.01 7.18 -1.01 45.31 6.80 -0.28 44.55 5.71 3 0 8.45-999 ?-999 ?-999 ? CL CL A 286 mARG^A 232 0.13 45.66 8.89 -0.54 44.97 9.18 1.57 45.10 10.73 0.75 44.65 11.54 1.16 46.18 9.74 0.67 47.40 10.52 2 0 9.67-999 ?-999 ?-999 ? CL CL A 286 mLYS^A 233 2.85 44.74 10.69 3.39 45.26 10.03 3.23 44.08 13.02 3.70 45.12 13.46 3.40 43.69 11.56 4.86 43.41 11.20 2 0 8.70-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 234 2.51 43.26 13.76 2.15 42.47 13.26 0.90 44.08 15.51 0.52 44.11 16.65 2.26 43.50 15.19-999.99-999.99-999.99 1 0 10.84-999 ?-999 ?-999 ? CL CL A 286 mALA^A 235 0.18 44.53 14.49 0.67 44.56 13.61 -2.10 43.69 14.80 -1.74 42.57 14.35 -1.21 44.95 14.66 -1.64 45.83 13.48 2 0 11.43-999 ?-999 ?-999 ? CL CL A 286 mVAL^A 236 -3.22 43.86 15.47 -3.34 44.77 15.87 -5.62 43.36 15.52 -5.89 44.47 16.04 -4.20 42.77 15.60 -3.98 41.99 16.91 3 0 11.73-999 ?-999 ?-999 ? CL CL A 286 mSER^A 237 -6.50 42.65 14.84 -6.12 41.85 14.38 -8.74 41.87 15.26 -8.32 40.72 15.12 -7.91 43.04 14.78 -8.34 43.47 13.37 2 0 13.31-999 ?-999 ?-999 ? CL CL A 286 mILE^A 238 -9.88 42.18 15.86 -9.96 43.17 16.02 -12.13 41.49 15.40 -12.49 42.64 15.21 -10.91 41.22 16.25 -11.34 41.38 17.73 3 0 13.11-999 ?-999 ?-999 ? O2 SO4 A 285 mGLY^A 239 -12.77 40.44 14.91 -12.34 39.57 15.14 -15.00 39.49 14.30 -14.75 38.53 15.00 -13.99 40.60 14.13-999.99-999.99-999.99 1 0 15.34-999 ?-999 ?-999 ? O2 SO4 A 285 mVAL^A 240 -16.12 39.64 13.62 -16.15 40.48 13.07 -17.50 38.18 12.26 -17.50 38.97 11.29 -17.22 38.69 13.66 -18.47 39.31 14.27 3 0 13.38-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 241 -17.70 36.86 12.14 -17.65 36.34 12.99 -19.46 36.56 10.50 -20.34 36.29 11.31 -17.99 36.27 10.82 -17.65 34.74 10.75 3 0 11.87-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 242 -19.72 37.11 9.32 -18.94 37.14 8.70 -21.70 37.04 7.72 -22.92 37.15 7.58 -21.04 37.63 8.98 -21.02 39.14 8.81 3 0 9.51-999 ?-999 ?-999 ? CL CL A 287 mHIS^A 243 -20.94 36.42 6.83 -19.96 36.47 7.00 -20.84 34.46 5.29 -19.75 34.19 5.76 -21.58 35.73 5.70 -21.74 36.68 4.51 3 0 9.24-999 ?-999 ?-999 ? K K A 289 mSER^A 244 -21.45 33.70 4.39 -22.24 34.15 3.95 -19.84 32.34 3.12 -19.48 33.35 2.52 -21.03 32.36 4.06 -22.22 31.57 3.43 2 0 10.49-999 ?-999 ?-999 ? K K A 289 mALA^A 245 -19.25 31.16 2.98 -19.65 30.46 3.58 -18.56 31.26 0.60 -19.75 31.36 0.26 -18.16 30.89 2.03 -17.68 29.44 2.11 2 0 13.81-999 ?-999 ?-999 ? K K A 289 mCYH^A 246 -17.54 31.48 -0.23 -16.64 31.22 0.14 -16.89 31.25 -2.55 -15.90 30.63 -2.19 -17.71 32.05 -1.55 -17.24 33.49 -1.53 2 0 14.63-999 ?-999 ?-999 ? K K A 289 mVAL^A 247 -17.28 31.29 -3.81 -18.03 31.93 -3.99 -15.59 31.16 -5.72 -14.75 30.52 -6.33 -16.65 30.44 -4.83 -17.74 29.75 -5.67 3 0 17.47-999 ?-999 ?-999 ? K K A 289 mSER^A 248 -15.60 32.48 -5.72 -16.26 32.89 -5.09 -13.42 33.65 -5.92 -13.36 33.85 -4.71 -14.73 33.27 -6.59 -15.43 34.53 -7.07 2 0 19.16-999 ?-999 ?-999 ? K K A 289 mALA^A 249 -12.40 33.81 -6.75 -12.64 33.64 -7.71 -11.12 35.49 -5.45 -11.73 36.50 -5.83 -11.06 34.21 -6.30 -10.13 34.37 -7.55 2 0 17.72-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 250 -10.51 35.44 -4.26 -10.13 34.55 -4.04 -11.57 36.79 -2.40 -11.60 37.73 -1.60 -10.42 36.63 -3.39-999.99-999.99-999.99 1 0 14.99-999 ?-999 ?-999 ? CL CL A 286 mHIS^A 251 -12.51 35.86 -2.45 -12.35 35.13 -3.11 -13.77 34.76 -0.63 -13.13 33.77 -0.79 -13.68 35.93 -1.60 -14.96 35.98 -2.42 3 0 16.63-999 ?-999 ?-999 ? CL CL A 286 mGLY^A 252 -14.58 34.94 0.40 -15.05 35.82 0.39 -15.61 34.53 2.55 -16.12 35.63 2.43 -14.77 33.94 1.43-999.99-999.99-999.99 1 0 16.17-999 ?-999 ?-999 ? K K A 289 mPRO^A 253 -15.77 33.78 3.65 -15.32 32.89 3.67 -16.19 35.72 5.13 -15.02 36.01 5.32 -16.59 34.32 4.72 -16.40 33.31 5.86 3 0 14.19-999 ?-999 ?-999 ? K K A 289 mGLY^A 254 -17.19 36.57 5.27 -18.09 36.15 5.12 -16.76 38.19 7.08 -17.27 37.45 7.89 -17.00 37.97 5.61-999.99-999.99-999.99 1 0 13.72-999 ?-999 ?-999 ? K K A 289 mVAL^A 255 -15.96 39.22 7.37 -15.60 39.69 6.57 -15.91 41.11 8.95 -15.43 41.94 8.19 -15.65 39.62 8.74 -14.18 39.31 9.11 3 0 15.18-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 256 -16.69 41.44 9.97 -17.15 40.66 10.40 -15.96 43.03 11.65 -16.07 42.32 12.63 -16.85 42.83 10.42 -18.30 43.16 10.78 3 0 15.33-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 257 -15.08 44.03 11.58 -15.12 44.55 10.73 -14.90 44.97 13.82 -15.67 45.89 13.60 -14.15 44.31 12.67 -12.96 45.21 12.21 3 0 17.51-999 ?-999 ?-999 ? CL CL A 288 mILE^A 258 -14.64 44.50 15.03 -14.04 43.70 15.03 -14.10 45.75 17.17 -14.41 46.57 18.05 -15.19 45.13 16.25 -16.10 44.12 17.08 3 0 15.45-999 ?-999 ?-999 ? CL CL A 288 mMETA 259 -12.85 45.38 16.96 -12.75 44.71 16.23 -10.42 45.87 16.95 -10.20 45.00 16.10 -11.73 45.90 17.75 -11.58 45.12 19.06 2 0 11.90-999 ?-999 ?-999 ? CL CL A 288 mTHR^A 260 -9.57 46.86 17.19 -9.88 47.54 17.86 -7.28 47.70 17.36 -7.59 48.68 18.02 -8.29 46.93 16.54 -8.42 47.58 15.13 2 0 10.62-999 ?-999 ?-999 ? CL CL A 288 mGLY^A 261 -6.05 47.22 17.33 -5.99 46.36 16.82 -3.65 47.07 17.88 -3.45 46.33 16.92 -4.91 47.90 17.99-999.99-999.99-999.99 1 0 8.14-999 ?-999 ?-999 ? CL CL A 288 mASP^A 262 -2.81 47.16 18.90 -3.17 47.72 19.65 -1.49 45.16 19.67 -2.24 44.98 20.64 -1.50 46.51 18.91 -0.49 47.48 19.51 2 0 8.47-999 ?-999 ?-999 ? CL CL A 288 mGLU^A 263 -0.64 44.24 19.21 -0.16 44.53 18.38 0.04 43.01 21.31 -0.19 42.09 22.07 -0.43 42.92 19.86 0.57 42.07 19.07 2 0 10.62-999 ?-999 ?-999 ? CL CL A 288 mSER^A 264 0.67 44.13 21.67 0.85 44.75 20.91 -0.12 44.67 23.99 0.04 44.64 25.21 1.05 44.40 23.06 2.06 45.58 23.16 2 0 8.89-999 ?-999 ?-999 ? CL CL A 288 mLYS^A 265 -1.29 44.93 23.41 -1.28 44.82 22.41 -3.65 44.38 24.03 -4.47 44.26 24.94 -2.47 45.33 24.17 -2.90 46.73 23.74 2 0 -6.17-999 ?-999 ?-999 ? CL CL A 288s mILE^A 266 -3.75 43.72 22.88 -3.00 43.92 22.24 -4.28 41.39 22.48 -3.39 41.14 21.67 -4.85 42.80 22.58 -5.56 43.14 21.26 3 0 8.79-999 ?-999 ?-999 ? CL CL A 288 mLEU^A 267 -4.77 40.48 23.32 -5.50 40.83 23.91 -5.41 38.18 23.02 -6.20 37.82 23.88 -4.29 39.10 23.37 -3.79 38.79 24.77 3 0 7.32-999 ?-999 ?-999 ? O4 SO4 A 285 mPRO^A 268 -5.52 37.81 21.73 -4.88 38.23 21.09 -6.16 35.46 21.92 -4.99 35.06 21.91 -6.53 36.83 21.34 -6.48 36.85 19.81 3 0 6.11-999 ?-999 ?-999 ? O2 SO4 A 285 mGLU^A 269 -7.17 34.77 22.46 -8.06 35.22 22.40 -7.99 32.49 22.51 -9.20 32.68 22.59 -6.98 33.48 23.06 -7.02 33.63 24.58 2 0 -3.48-999 ?-999 ?-999 ? O3 SO4 A 285s mGLU^A 270 -7.43 31.44 21.93 -6.45 31.37 22.11 -8.99 29.60 22.01 -8.48 28.99 22.91 -8.16 30.47 21.11 -7.15 29.61 20.32 2 0 -3.65-999 ?-999 ?-999 ? O2 SO4 A 285s mVAL^A 271 -10.29 29.57 21.77 -10.57 30.20 21.04 -11.98 27.84 21.51 -11.92 28.04 20.29 -11.21 28.70 22.50 -12.23 29.48 23.39 3 0 7.09-999 ?-999 ?-999 ? O2 SO4 A 285 mGLU^A 272 -12.69 26.87 22.07 -12.60 26.83 23.06 -14.71 26.67 20.64 -15.04 26.44 19.48 -13.53 25.96 21.29 -14.05 24.91 22.25 2 0 10.29-999 ?-999 ?-999 ? O2 SO4 A 285 mARG^A 273 -15.34 27.55 21.41 -14.91 27.68 22.30 -16.52 29.72 21.39 -16.32 30.06 22.55 -16.53 28.24 20.97 -17.81 27.55 21.51 2 0 12.28-999 ?-999 ?-999 ? O2 SO4 A 285 mALA^A 274 -16.75 30.58 20.42 -16.75 30.16 19.51 -17.82 32.55 19.51 -17.33 32.85 18.42 -16.97 32.03 20.67 -15.64 32.83 20.83 2 0 12.45-999 ?-999 ?-999 ? O2 SO4 A 285 mASN^A 275 -19.11 32.59 19.77 -19.32 32.44 20.74 -21.24 33.70 19.28 -21.77 33.42 20.34 -20.12 32.85 18.74 -20.67 31.52 18.20 2 0 12.26-999 ?-999 ?-999 ? CL CL A 287 mILE^A 276 -21.59 34.74 18.55 -21.14 34.78 17.65 -23.96 35.16 19.17 -24.76 35.69 19.94 -22.55 35.73 19.05 -22.58 37.03 18.23 3 0 10.61-999 ?-999 ?-999 ? CL CL A 287 mSER^A 277 -24.23 34.07 18.46 -23.48 33.74 17.89 -25.86 32.97 19.95 -27.03 32.91 20.36 -25.54 33.43 18.52 -25.64 32.25 17.54 2 0 8.41-999 ?-999 ?-999 ? CL CL A 287 mASP^A 278 -24.82 32.70 20.73 -23.93 32.74 20.27 -25.65 33.47 22.95 -26.21 33.18 24.00 -25.02 32.36 22.15 -23.71 32.02 22.83 2 0 12.01-999 ?-999 ?-999 ? CL CL A 287 mTYR^A 279 -25.54 34.71 22.50 -25.09 34.78 21.62 -27.16 36.60 22.54 -27.33 37.78 22.83 -26.06 35.86 23.28 -24.99 36.89 23.60 3 0 12.58-999 ?-999 ?-999 ? CL CL A 287 mLEU^A 280 -27.87 35.89 21.62 -27.76 34.91 21.79 -29.84 35.54 19.81 -30.77 36.06 19.16 -28.73 36.45 20.49 -27.85 36.93 19.32 3 0 9.41-999 ?-999 ?-999 ? CL CL A 287 mVAL^A 281 -29.73 34.21 19.90 -28.92 33.90 20.38 -31.60 32.59 20.41 -31.07 32.05 21.39 -30.75 33.30 19.33 -30.12 32.23 18.37 3 0 8.17-999 ?-999 ?-999 ? CL CL A 287 mHIS^B 0 -47.91 91.02 29.01 -47.40 91.08 29.87 -48.42 92.13 26.78 -49.13 93.13 26.78 -48.68 90.94 27.72 -50.19 90.83 27.97 3 0 14.68-999 ?-999 ?-999 ? O3 SO4 B 286 mMETB 1 -47.44 91.96 25.93 -46.92 91.12 26.07 -48.29 93.03 23.83 -48.90 92.02 23.52 -47.17 92.97 24.89 -45.81 92.76 24.22 2 0 11.71-999 ?-999 ?-999 ? O3 SO4 B 286 mARG^B 2 -48.57 94.21 23.31 -48.08 94.97 23.75 -48.94 93.80 20.93 -47.87 94.23 20.48 -49.52 94.38 22.20 -49.79 95.84 21.86 2 0 -8.43-999 ?-999 ?-999 ? O3 SO4 B 286s mTHR^B 3 -49.63 92.85 20.33 -50.45 92.57 20.83 -50.30 92.28 18.01 -51.42 92.61 18.33 -49.18 92.28 19.03 -48.64 90.88 19.17 2 0 8.38-999 ?-999 ?-999 ? O2 SO4 B 286 mASN^B 4 -49.96 91.91 16.79 -48.97 91.79 16.69 -51.40 90.25 15.59 -51.81 89.78 14.54 -50.95 91.70 15.69 -50.35 92.09 14.35 2 0 7.97-999 ?-999 ?-999 ? O2 SO4 B 286 mLYS^B 5 -51.28 89.52 16.69 -50.95 90.06 17.46 -52.88 87.70 16.02 -52.92 86.66 15.35 -51.60 88.10 16.76 -51.65 87.73 18.26 2 0 11.55-999 ?-999 ?-999 ? O2 SO4 B 286 mASP^B 6 -53.91 88.53 16.09 -53.73 89.35 16.62 -55.16 88.31 13.90 -56.06 87.80 13.24 -55.19 88.21 15.44 -56.32 89.06 16.03 2 0 11.43-999 ?-999 ?-999 ? O2 SO4 B 285 mARG^B 7 -54.15 88.96 13.35 -53.48 89.33 13.99 -53.17 87.98 11.30 -52.98 87.90 10.09 -54.06 89.09 11.90 -53.53 90.47 11.55 2 0 11.50-999 ?-999 ?-999 ? O2 SO4 B 286 mLEU^B 8 -52.67 87.11 12.16 -52.97 87.23 13.10 -52.51 84.88 11.10 -53.63 84.53 11.50 -51.78 86.07 11.74 -50.94 85.66 12.97 3 0 10.84-999 ?-999 ?-999 ? O2 SO4 B 285 mVAL^B 9 -51.89 84.29 10.09 -50.98 84.67 9.89 -51.88 81.88 9.83 -50.67 81.77 9.95 -52.49 83.17 9.33 -52.28 83.27 7.81 3 0 9.14-999 ?-999 ?-999 ? O2 SO4 B 285 mARG^B 10 -52.76 80.91 10.14 -53.71 81.19 10.04 -52.62 78.60 9.46 -53.72 78.52 8.93 -52.37 79.58 10.60 -53.12 79.16 11.86 2 0 -6.57-999 ?-999 ?-999 ? O1 SO4 B 285s mILE^B 11 -51.60 77.82 9.12 -50.82 77.85 9.75 -50.95 75.64 8.09 -50.03 75.49 8.90 -51.65 77.02 7.92 -51.10 77.82 6.73 3 0 7.20-999 ?-999 ?-999 ? K K C 288 mSER^B 12 -51.42 74.65 7.34 -52.20 74.91 6.77 -49.47 73.22 6.70 -49.34 73.52 5.51 -50.84 73.30 7.39 -51.78 72.31 6.73 2 0 8.19-999 ?-999 ?-999 ? K K C 288 mVAL^B 13 -48.47 72.83 7.45 -48.70 72.70 8.41 -46.81 71.15 7.10 -46.77 70.66 8.23 -47.14 72.60 6.90 -46.10 73.49 7.57 3 0 10.86-999 ?-999 ?-999 ? K K C 288 mVAL^B 14 -46.58 70.45 5.98 -46.59 70.98 5.13 -44.88 68.58 5.76 -44.10 69.23 5.05 -46.32 69.02 6.05 -47.28 68.21 5.16 3 0 13.03-999 ?-999 ?-999 ? K K C 288 mGLY^B 15 -44.56 67.46 6.38 -45.25 67.12 7.02 -43.43 65.33 6.52 -44.51 64.79 6.68 -43.32 66.79 6.16-999.99-999.99-999.99 1 0 12.52-999 ?-999 ?-999 ? O3 SO4 B 283 mGLU^B 16 -42.28 64.70 6.68 -41.48 65.27 6.49 -41.00 63.13 7.96 -40.06 63.92 7.91 -42.21 63.31 7.09 -42.14 62.38 5.90 2 0 12.09-999 ?-999 ?-999 ? K K B 289 mILE^B 17 -40.99 62.07 8.75 -41.80 61.49 8.70 -38.65 61.47 8.69 -38.74 60.58 7.80 -39.84 61.82 9.59 -40.07 60.76 10.63 3 0 8.83-999 ?-999 ?-999 ? K K B 289 mALA^B 18 -37.57 62.22 8.91 -37.66 62.84 9.69 -35.51 60.97 8.60 -35.44 60.68 9.80 -36.38 62.14 8.12 -35.62 63.45 8.19 2 0 7.97-999 ?-999 ?-999 ? K K B 289 mPRO^B 19 -34.78 60.35 7.68 -34.92 60.63 6.73 -32.65 59.97 8.74 -32.46 61.18 8.57 -33.86 59.31 8.12 -33.49 58.61 6.81 3 0 8.44-999 ?-999 ?-999 ? K K B 289 mALA^B 20 -31.88 59.20 9.51 -32.30 58.34 9.79 -29.78 59.81 8.59 -29.90 59.02 7.66 -30.53 59.59 9.89 -29.88 58.51 10.68 2 0 7.38-999 ?-999 ?-999 ? K K B 289 mLYS^B 21 -29.02 60.90 8.51 -28.99 61.44 9.34 -26.82 61.39 7.50 -26.39 62.03 8.47 -28.31 61.23 7.26 -28.86 62.52 6.61 2 0 9.86-999 ?-999 ?-999 ? K K B 289 mMETB 22 -26.05 60.78 6.60 -26.56 60.24 5.94 -24.15 60.83 5.15 -24.47 59.90 4.42 -24.61 60.89 6.58 -23.97 59.72 7.31 2 0 12.72-999 ?-999 ?-999 ? K K B 289 mARG^B 23 -23.36 61.82 4.75 -23.25 62.54 5.43 -21.39 61.08 3.37 -20.84 60.86 2.32 -22.74 61.78 3.40 -22.55 63.17 2.81 2 0 14.79-999 ?-999 ?-999 ? O1 SO4 A 283 mSER^B 24 -20.86 60.76 4.54 -21.41 61.06 5.32 -19.68 59.36 6.00 -20.34 59.87 6.87 -19.61 60.04 4.67 -18.42 61.03 4.72 2 0 17.79-999 ?-999 ?-999 ? O1 SO4 A 283 mPRO^B 25 -18.98 58.22 6.17 -18.55 57.83 5.35 -18.16 58.59 8.46 -18.41 58.59 9.65 -18.89 57.65 7.51 -18.11 56.33 7.32 3 0 17.54-999 ?-999 ?-999 ? K K B 289 mTYR^B 26 -17.25 59.37 7.90 -17.24 59.33 6.90 -16.86 61.63 8.88 -17.44 62.20 7.99 -16.34 60.22 8.70 -14.98 60.32 8.05 3 0 18.62-999 ?-999 ?-999 ? K K B 289 mSER^B 27 -16.66 62.15 10.08 -16.45 61.46 10.76 -15.31 64.13 10.58 -14.54 63.53 11.29 -16.75 63.60 10.37 -17.56 63.82 11.63 2 0 17.38-999 ?-999 ?-999 ? K K B 289 mVAL^B 28 -14.98 65.24 9.92 -15.73 65.60 9.37 -13.64 66.90 11.10 -14.50 67.78 11.19 -13.68 65.87 9.98 -13.34 66.54 8.64 3 0 20.56-999 ?-999 ?-999 ? K K B 289 mTHR^B 29 -12.65 66.78 11.97 -12.01 66.03 11.77 -11.77 68.94 12.76 -11.24 69.09 11.64 -12.53 67.67 13.12 -11.83 67.02 14.31 2 0 21.37-999 ?-999 ?-999 ? K K B 289 mTHR^B 30 -11.74 69.86 13.72 -12.28 69.61 14.52 -9.46 70.85 13.59 -8.70 71.64 13.05 -10.99 71.11 13.61 -11.34 72.05 14.77 2 0 20.87-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 31 -9.06 69.71 14.13 -9.80 69.20 14.56 -7.29 68.46 12.83 -6.17 67.96 12.73 -7.68 69.25 14.11 -7.44 68.34 15.34 2 0 21.68-999 ?-999 ?-999 ? CL CL A 288 mGLY^B 32 -8.21 68.32 11.90 -9.08 68.75 12.13 -7.87 66.09 10.78 -7.16 65.41 10.04 -7.95 67.60 10.65-999.99-999.99-999.99 1 0 22.48-999 ?-999 ?-999 ? CL CL A 288 mTHR^B 33 -8.60 65.57 11.76 -9.07 66.26 12.31 -10.11 63.70 11.71 -11.01 64.54 11.52 -8.69 64.15 12.00 -8.32 63.80 13.44 2 0 19.26-999 ?-999 ?-999 ? CL CL A 288 mVAL^B 34 -10.31 62.39 11.61 -9.51 61.82 11.79 -12.15 61.02 12.41 -11.41 60.38 13.11 -11.60 61.86 11.27 -11.61 61.04 9.94 3 0 19.25-999 ?-999 ?-999 ? CL CL A 288 mARG^B 35 -13.46 61.10 12.57 -13.89 61.73 11.92 -15.41 59.75 12.93 -15.97 60.36 12.03 -14.21 60.35 13.59 -14.69 61.28 14.70 2 0 18.03-999 ?-999 ?-999 ? CL CL A 288 mVAL^B 36 -15.78 58.54 13.36 -15.15 58.13 14.02 -18.01 57.96 14.05 -17.95 57.21 15.01 -16.99 57.89 12.94 -16.78 56.41 12.55 3 0 17.55-999 ?-999 ?-999 ? K K B 289 mILE^B 37 -18.98 58.85 13.88 -18.97 59.30 12.99 -21.31 59.47 14.27 -21.36 59.92 13.15 -19.96 59.15 14.91 -19.52 60.37 15.81 3 0 14.16-999 ?-999 ?-999 ? K K B 289 mPRO^B 38 -22.40 59.27 15.02 -22.24 58.86 15.91 -23.84 61.17 14.28 -23.15 61.96 14.93 -23.73 59.64 14.50 -24.68 59.14 15.59 3 0 10.49-999 ?-999 ?-999 ? K K B 289 mVAL^B 39 -24.71 61.54 13.35 -25.22 60.78 12.96 -26.38 63.34 13.04 -27.05 63.06 14.02 -24.89 62.95 12.94 -24.26 63.22 11.50 3 0 8.87-999 ?-999 ?-999 ? K K B 289 mLEU^B 40 -26.91 63.97 12.01 -26.30 64.00 11.21 -29.32 63.60 11.50 -29.04 62.47 11.06 -28.25 64.54 12.06 -28.28 65.90 11.35 3 0 6.18-999 ?-999 ?-999 ? K K B 289 mGLY^B 41 -30.56 64.06 11.59 -30.62 64.95 12.05 -32.32 62.39 12.09 -31.98 62.40 13.29 -31.71 63.34 11.07-999.99-999.99-999.99 1 0 -4.62-999 ?-999 ?-999 ? K K B 289s mGLY^B 42 -33.27 61.62 11.58 -33.55 61.88 10.66 -34.67 60.82 13.55 -34.99 61.97 13.82 -33.83 60.49 12.32-999.99-999.99-999.99 1 0 -4.39-999 ?-999 ?-999 ? K K B 289s mILE^B 43 -35.03 59.74 14.23 -34.89 58.88 13.74 -34.35 59.52 16.44 -33.79 58.42 16.42 -35.56 59.79 15.56 -36.68 58.70 15.86 3 0 4.41-999 ?-999 ?-999 ? K K B 289 mTHR^B 44 -33.96 60.54 17.21 -34.49 61.38 17.10 -33.45 60.10 19.51 -34.14 60.94 20.12 -32.85 60.42 18.14 -32.01 61.70 18.15 2 0 -4.28-999 ?-999 ?-999 ? K K B 289s mTYR^B 45 -33.19 58.88 19.98 -32.48 58.39 19.47 -33.45 58.88 22.47 -34.19 58.82 23.42 -33.90 58.32 21.13 -33.74 56.77 21.15 3 0 7.85-999 ?-999 ?-999 ? K K B 289 mASN^B 46 -32.23 59.38 22.56 -31.76 59.53 21.69 -31.04 61.06 23.97 -30.19 61.32 24.80 -31.67 59.67 23.89 -30.69 58.57 24.30 2 0 8.84-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 47 -31.47 61.93 23.07 -32.06 61.53 22.37 -32.38 64.11 22.89 -33.10 63.88 21.90 -31.10 63.33 23.12 -30.06 63.71 22.03 3 0 6.65-999 ?-999 ?-999 ? CL CL B 288 mLYS^B 48 -32.69 65.00 23.83 -32.00 65.11 24.54 -33.73 67.18 24.20 -32.74 67.54 24.86 -33.92 65.74 23.80 -34.92 65.06 24.71 2 0 -3.48-999 ?-999 ?-999 ? CL CL B 288s mVAL^B 49 -34.69 68.02 23.82 -35.40 67.61 23.25 -34.55 69.44 25.75 -35.20 68.66 26.47 -34.66 69.42 24.21 -35.91 70.19 23.71 3 0 4.12-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 50 -33.69 70.30 26.26 -33.24 70.88 25.57 -32.11 69.73 28.08 -31.55 70.06 29.11 -33.44 70.37 27.70-999.99-999.99-999.99 1 0 7.58-999 ?-999 ?-999 ? CL CL B 288 mASP^B 51 -31.65 68.78 27.27 -32.29 68.51 26.55 -29.18 69.16 27.05 -29.37 70.09 26.28 -30.31 68.19 27.45 -30.13 66.92 26.63 2 0 8.59-999 ?-999 ?-999 ? CL CL B 288 mSER^B 52 -28.00 68.89 27.58 -28.01 68.18 28.28 -26.60 69.44 25.67 -26.85 68.37 25.10 -26.81 69.58 27.17 -25.58 69.00 27.88 2 0 11.59-999 ?-999 ?-999 ? CL CL B 288 mALA^B 53 -26.14 70.52 25.05 -26.08 71.32 25.66 -24.37 69.90 23.48 -23.99 69.50 22.39 -25.74 70.55 23.63 -25.73 72.00 23.05 2 0 11.79-999 ?-999 ?-999 ? CL CL B 288 mTYR^B 54 -23.65 69.81 24.60 -24.11 70.17 25.41 -22.27 67.87 25.28 -23.27 67.42 25.79 -22.29 69.24 24.64 -21.31 70.19 25.35 3 0 14.92-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 55 -21.12 67.20 25.20 -20.42 67.68 24.68 -21.54 64.67 25.13 -21.76 63.63 25.78 -20.92 65.89 25.82-999.99-999.99-999.99 1 0 16.31-999 ?-999 ?-999 ? CL CL B 288 mTRP^B 56 -21.86 64.80 23.85 -21.76 65.73 23.49 -21.22 63.27 22.06 -20.58 64.11 21.48 -22.31 63.67 23.04 -23.59 63.99 22.25 3 0 13.49-999 ?-999 ?-999 ? K K B 289 mALA^B 57 -21.02 61.96 21.89 -21.51 61.38 22.54 -20.99 61.48 19.55 -21.53 60.49 19.08 -20.17 61.44 20.85 -19.69 60.03 21.19 2 0 14.48-999 ?-999 ?-999 ? K K B 289 mGLY^B 58 -21.09 62.67 18.98 -20.53 63.37 19.42 -21.65 64.32 17.26 -20.93 65.10 17.86 -21.92 62.93 17.82-999.99-999.99-999.99 1 0 11.76-999 ?-999 ?-999 ? K K B 289 mASP^B 59 -22.20 64.60 16.08 -22.77 63.87 15.72 -23.33 66.32 14.86 -24.04 65.51 14.33 -21.98 65.87 15.40 -20.94 65.70 14.26 2 0 11.64-999 ?-999 ?-999 ? K K B 289 mHIS^B 60 -23.70 67.58 15.06 -23.04 68.10 15.61 -26.17 67.31 14.97 -27.16 67.21 14.26 -24.97 68.13 14.50 -24.96 68.15 12.96 3 0 9.60-999 ?-999 ?-999 ? K K B 289 mVAL^B 61 -26.09 66.72 16.14 -25.28 66.94 16.68 -28.40 66.65 16.81 -28.35 67.65 17.53 -27.15 65.82 16.55 -26.80 64.98 17.78 3 0 6.72-999 ?-999 ?-999 ? K K B 289 mGLU^B 62 -29.50 66.21 16.21 -29.37 65.36 15.69 -31.62 66.16 17.34 -31.89 64.98 17.21 -30.77 66.89 16.31 -31.45 66.91 14.93 2 0 -4.29-999 ?-999 ?-999 ? K K B 289s mPRO^B 63 -32.04 66.86 18.38 -31.78 67.82 18.37 -34.20 65.79 18.92 -34.78 66.46 18.06 -32.83 66.21 19.42 -32.97 67.29 20.50 3 0 4.69-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 64 -34.72 64.72 19.50 -34.09 64.28 20.14 -36.20 63.79 17.76 -35.38 63.02 17.26 -36.07 64.24 19.19-999.99-999.99-999.99 1 0 -3.75-999 ?-999 ?-999 ? CL CL B 288s mVAL^B 65 -37.24 64.31 17.09 -37.72 65.04 17.58 -37.33 64.90 14.76 -37.77 66.01 14.90 -37.64 63.83 15.77 -39.11 63.40 15.71 3 0 4.27-999 ?-999 ?-999 ? K K B 289 mSER^B 66 -36.56 64.53 13.74 -36.21 63.59 13.84 -37.26 65.17 11.48 -37.56 64.03 11.09 -36.25 65.37 12.59 -34.88 65.02 12.05 2 0 -4.34-999 ?-999 ?-999 ? K K B 289s mVAL^B 67 -37.78 66.28 10.97 -37.38 67.11 11.34 -38.34 66.98 8.74 -37.92 68.13 8.80 -38.85 66.28 9.97 -40.09 67.00 10.50 3 0 8.11-999 ?-999 ?-999 ? K K B 289 mMETB 68 -38.39 66.28 7.63 -38.72 65.34 7.75 -39.21 66.96 5.43 -40.32 66.50 5.73 -38.00 66.82 6.35 -36.96 65.92 5.70 2 0 10.61-999 ?-999 ?-999 ? K K B 289 mALA^B 69 -38.96 67.59 4.26 -38.01 67.87 4.12 -40.25 66.57 2.50 -39.39 65.73 2.38 -40.00 67.84 3.30 -39.62 69.00 2.37 2 0 10.13-999 ?-999 ?-999 ? O3 SO4 B 283 mARG^B 70 -41.45 66.45 1.93 -42.08 67.18 2.19 -41.00 65.43 -0.30 -40.76 64.41 -0.97 -41.79 65.35 1.01 -43.28 65.35 0.70 2 0 7.06-999 ?-999 ?-999 ? O3 SO4 B 283 mARG^B 71 -40.61 66.64 -0.66 -40.89 67.36 -0.02 -39.22 68.30 -1.82 -39.62 69.11 -1.01 -39.83 66.88 -1.89 -40.71 66.68 -3.14 2 0 5.31-999 ?-999 ?-999 ? O3 SO4 B 283 mLYS^B 72 -38.25 68.56 -2.69 -38.13 67.85 -3.39 -38.32 71.05 -2.63 -38.09 71.97 -1.86 -37.45 69.79 -2.62 -36.40 69.82 -3.74 2 0 7.36-999 ?-999 ?-999 ? O4 SO4 B 283 mGLU^B 73 -39.32 71.06 -3.50 -39.39 70.20 -4.01 -40.95 72.64 -2.38 -41.40 73.81 -2.20 -40.23 72.21 -3.68 -41.33 71.82 -4.69 2 0 7.49-999 ?-999 ?-999 ? O4 SO4 B 283 mGLU^B 74 -41.11 71.68 -1.49 -40.71 70.80 -1.75 -40.91 72.24 0.94 -41.41 72.45 2.05 -41.82 71.91 -0.25 -42.72 70.71 0.05 2 0 9.35-999 ?-999 ?-999 ? O4 SO4 B 283 mGLU^B 75 -39.59 72.36 0.68 -39.34 72.19 -0.27 -38.76 74.15 2.24 -38.73 74.40 3.43 -38.61 72.71 1.73 -37.18 72.43 1.25 2 0 11.74-999 ?-999 ?-999 ? O4 SO4 B 283 mILE^B 76 -38.90 75.11 1.32 -38.96 74.77 0.38 -40.17 76.83 2.69 -39.95 77.38 3.77 -38.97 76.53 1.71 -38.90 77.48 0.51 3 0 14.25-999 ?-999 ?-999 ? O4 SO4 B 283 mPRO^B 77 -41.40 76.43 2.34 -41.52 76.01 1.44 -42.31 75.88 4.65 -42.64 76.39 5.72 -42.47 76.65 3.33 -43.75 76.21 2.62 3 0 13.38-999 ?-999 ?-999 ? K K C 288 mLEU^B 78 -41.81 74.66 4.58 -41.64 74.33 3.65 -40.65 74.69 6.70 -40.92 74.82 7.87 -41.54 73.89 5.79 -40.89 72.54 5.46 3 0 15.06-999 ?-999 ?-999 ? K K C 288 mMETB 79 -39.55 75.17 6.13 -39.52 75.02 5.14 -38.88 77.26 7.28 -38.40 77.75 8.31 -38.51 75.86 6.88 -37.21 75.86 6.07 2 0 15.74-999 ?-999 ?-999 ? K K B 289 mTHR^B 80 -39.68 77.91 6.45 -39.99 77.36 5.67 -41.22 79.43 7.67 -41.15 80.27 8.60 -40.06 79.31 6.66 -40.39 80.02 5.35 2 0 16.54-999 ?-999 ?-999 ? K K C 288 mLEU^B 81 -42.25 78.61 7.52 -42.11 77.86 6.87 -43.47 78.19 9.65 -44.13 78.65 10.54 -43.47 78.84 8.29 -44.75 78.46 7.53 3 0 13.93-999 ?-999 ?-999 ? K K C 288 mSER^B 82 -42.68 77.15 9.82 -42.14 76.90 9.02 -41.96 77.31 12.17 -40.85 77.89 11.98 -42.62 76.43 11.08 -41.90 75.10 10.92 2 0 13.47-999 ?-999 ?-999 ? O1 SO4 B 285 mCYH^B 83 -42.68 77.47 13.28 -43.55 76.98 13.29 -42.05 77.47 15.63 -42.82 76.57 15.91 -42.22 78.28 14.37 -43.15 79.46 14.62 2 0 13.70-999 ?-999 ?-999 ? O1 SO4 B 285 mILE^B 84 -41.02 77.82 16.39 -40.49 78.59 16.04 -41.94 77.26 18.53 -42.52 78.34 18.70 -40.71 77.15 17.63 -39.40 77.72 18.29 3 0 12.03-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 85 -42.37 76.11 19.05 -41.80 75.32 18.82 -44.82 75.64 19.12 -45.81 75.33 19.72 -43.56 76.01 19.88-999.99-999.99-999.99 1 0 11.77-999 ?-999 ?-999 ? CL CL B 288 mASN^B 86 -44.78 75.63 17.78 -43.91 75.89 17.36 -46.37 73.80 17.36 -45.53 72.94 17.61 -45.97 75.25 17.04 -45.83 75.41 15.52 2 0 9.98-999 ?-999 ?-999 ? O1 SO4 B 285 mGLU^B 87 -47.66 73.54 17.32 -48.23 74.34 17.16 -47.86 71.30 16.26 -47.87 71.79 15.12 -48.18 72.18 17.49 -49.67 72.23 17.73 2 0 8.65-999 ?-999 ?-999 ? O1 SO4 B 285 mVAL^B 88 -47.53 70.03 16.54 -47.54 69.82 17.52 -48.00 67.78 15.80 -48.13 67.35 16.95 -47.18 69.03 15.53 -45.69 68.68 15.58 3 0 10.62-999 ?-999 ?-999 ? O1 SO4 B 285 mILE^B 89 -48.60 67.25 14.74 -48.44 67.73 13.89 -48.88 64.97 13.90 -48.59 65.22 12.71 -49.41 66.05 14.85 -50.92 66.32 14.56 3 0 11.23-999 ?-999 ?-999 ? O1 SO4 B 285 mVAL^B 90 -48.78 63.76 14.46 -48.99 63.74 15.44 -49.64 62.11 12.92 -50.72 61.89 13.48 -48.41 62.57 13.70 -47.85 61.46 14.64 3 0 9.01-999 ?-999 ?-999 ? O4 SO4 B 284 mMETB 91 -49.48 61.98 11.61 -48.54 62.05 11.30 -50.69 60.37 10.08 -51.65 60.07 9.38 -50.64 61.75 10.73 -50.68 62.84 9.67 2 0 6.22-999 ?-999 ?-999 ? O4 SO4 B 284 mSER^B 92 -49.65 59.57 10.29 -48.89 60.01 10.76 -48.78 57.33 10.80 -48.05 57.87 11.63 -49.65 58.16 9.86 -49.18 57.99 8.41 2 0 -3.54-999 ?-999 ?-999 ? O4 SO4 B 284s mGLY^B 93 -48.85 56.01 10.63 -49.54 55.74 9.97 -48.59 54.73 12.69 -49.72 55.08 12.96 -47.99 55.07 11.35-999.99-999.99-999.99 1 0 -3.32-999 ?-999 ?-999 ? O1 SO4 B 284s mASP^B 94 -47.82 54.06 13.54 -46.88 53.95 13.22 -48.61 54.62 15.90 -49.34 54.36 16.86 -48.33 53.55 14.83 -47.35 52.55 15.45 2 0 5.95-999 ?-999 ?-999 ? O1 SO4 B 284 mALA^B 95 -48.03 55.80 15.73 -47.47 55.86 14.90 -49.17 57.94 16.15 -49.20 59.09 16.62 -48.20 56.90 16.68 -46.86 57.55 16.96 2 0 8.04-999 ?-999 ?-999 ? O1 SO4 B 284 mLYS^B 96 -49.95 57.54 15.15 -49.81 56.60 14.85 -51.76 59.11 15.63 -52.30 58.45 16.48 -50.91 58.44 14.55 -51.81 57.66 13.61 2 0 -6.34-999 ?-999 ?-999 ? O4 SO4 B 284s mGLY^B 97 -51.86 60.44 15.58 -51.32 60.86 14.85 -51.91 61.82 17.66 -52.41 62.72 18.35 -52.69 61.20 16.51-999.99-999.99-999.99 1 0 9.24-999 ?-999 ?-999 ? O4 SO4 B 284 mSER^B 98 -50.69 61.34 17.87 -50.47 60.57 17.27 -49.38 63.36 18.56 -49.14 63.73 17.40 -49.77 61.90 18.87 -48.49 61.06 18.95 2 0 11.88-999 ?-999 ?-999 ? O4 SO4 B 284 mARG^B 99 -49.28 64.16 19.62 -49.41 63.71 20.50 -47.68 65.97 20.14 -47.35 65.51 21.22 -48.99 65.57 19.48 -50.08 66.43 20.09 2 0 12.54-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 100 -46.96 66.84 19.44 -47.35 67.10 18.56 -45.60 68.85 19.61 -46.58 69.48 19.23 -45.71 67.38 19.94-999.99-999.99-999.99 1 0 9.22-999 ?-999 ?-999 ? CL CL B 288 mPHE^B 101 -44.40 69.40 19.79 -43.71 68.78 20.15 -42.79 70.99 18.85 -41.88 70.27 19.13 -44.15 70.80 19.48 -44.27 71.66 20.72 3 0 8.85-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 102 -42.71 71.97 17.97 -43.58 72.44 17.82 -40.47 72.95 18.28 -40.81 73.87 19.03 -41.46 72.34 17.28 -41.70 73.40 16.16 3 0 8.76-999 ?-999 ?-999 ? CL CL B 288 mTHR^B 103 -39.28 72.37 18.31 -39.18 71.60 17.68 -37.17 73.71 18.44 -36.39 74.49 19.04 -38.22 72.85 19.18 -37.47 71.66 19.83 2 0 6.95-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 104 -37.16 73.58 17.13 -37.90 73.03 16.74 -36.23 73.80 14.88 -37.12 73.07 14.47 -36.13 74.18 16.34-999.99-999.99-999.99 1 0 9.43-999 ?-999 ?-999 ? CL CL B 288 mLYS^B 105 -35.30 74.32 14.11 -34.72 74.98 14.59 -33.70 74.21 12.35 -33.02 75.02 12.95 -35.13 73.98 12.71 -36.04 74.80 11.79 2 0 10.83-999 ?-999 ?-999 ? K K B 289 mHIS^B 106 -33.26 73.45 11.35 -33.98 72.92 10.90 -31.81 73.46 9.40 -32.38 72.64 8.68 -31.88 73.37 10.93 -31.25 72.06 11.43 3 0 10.82-999 ?-999 ?-999 ? K K B 289 mGLY^B 107 -31.11 74.47 8.92 -30.69 75.06 9.61 -29.90 73.85 6.88 -29.09 73.27 7.56 -30.99 74.69 7.50-999.99-999.99-999.99 1 0 13.79-999 ?-999 ?-999 ? K K B 289 mGLY^B 108 -29.90 73.78 5.56 -30.57 74.37 5.13 -29.76 71.70 4.42 -30.39 71.68 3.35 -28.98 72.90 4.84-999.99-999.99-999.99 1 0 14.71-999 ?-999 ?-999 ? K K B 289 mVAL^B 109 -29.78 70.71 5.31 -29.17 70.86 6.08 -32.13 69.90 5.23 -33.00 69.16 4.77 -30.65 69.53 5.14 -30.37 68.47 6.18 3 0 12.12-999 ?-999 ?-999 ? K K B 289 mASN^B 110 -32.38 71.01 5.92 -31.56 71.41 6.34 -34.65 70.68 6.83 -35.63 70.13 6.30 -33.72 71.60 6.06 -34.31 71.99 4.70 2 0 12.26-999 ?-999 ?-999 ? K K B 289 mHIS^B 111 -34.33 70.55 8.11 -33.50 71.04 8.37 -35.81 70.64 10.05 -35.24 71.56 10.57 -35.12 69.75 9.06 -34.21 68.76 9.83 3 0 8.96-999 ?-999 ?-999 ? K K B 289 mVAL^B 112 -37.06 70.30 10.35 -37.46 69.61 9.75 -37.70 69.85 12.61 -37.84 68.69 12.36 -37.76 70.90 11.48 -39.20 71.26 11.10 3 0 9.33-999 ?-999 ?-999 ? K K B 289 mLEU^B 113 -37.43 70.29 13.82 -37.44 71.29 13.88 -38.27 69.45 15.92 -38.77 70.53 16.27 -37.13 69.40 14.95 -35.83 69.83 15.62 3 0 6.90-999 ?-999 ?-999 ? K K B 289 mVAL^B 114 -38.68 68.29 16.41 -38.06 67.52 16.23 -39.79 67.32 18.38 -39.22 66.23 18.38 -39.92 68.17 17.12 -41.01 67.51 16.25 3 0 6.00-999 ?-999 ?-999 ? CL CL B 288 mHIS^B 115 -40.36 67.84 19.45 -40.71 68.77 19.33 -41.79 66.41 20.85 -42.81 67.08 20.84 -40.45 67.08 20.69 -40.26 67.98 21.88 3 0 -3.95-999 ?-999 ?-999 ? CL CL B 288s mPHE^B 116 -41.76 65.09 21.00 -40.87 64.70 20.76 -42.55 63.68 22.81 -41.36 63.54 23.18 -42.89 64.29 21.46 -43.19 63.12 20.48 3 0 6.61-999 ?-999 ?-999 ? CL CL B 288 mGLU^B 117 -43.60 63.29 23.54 -44.49 63.54 23.16 -42.71 61.24 24.52 -42.91 60.61 23.48 -43.40 62.57 24.80 -44.72 62.38 25.58 2 0 8.30-999 ?-999 ?-999 ? CL CL B 288 mGLU^B 118 -41.91 60.82 25.49 -42.00 61.35 26.33 -41.64 58.44 24.80 -41.08 57.76 23.94 -40.99 59.70 25.33 -40.37 59.36 26.66 2 0 8.81-999 ?-999 ?-999 ? CL CL B 288 mGLU^B 119 -42.83 58.15 25.33 -43.13 58.84 25.98 -43.93 56.89 23.49 -44.00 55.83 22.91 -43.61 56.94 24.99 -44.91 56.89 25.82 2 0 12.27-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 120 -44.10 58.05 22.88 -44.02 58.83 23.49 -43.22 57.63 20.57 -43.44 57.00 19.55 -44.39 58.13 21.44 -44.66 59.60 21.06 3 0 11.46-999 ?-999 ?-999 ? CL CL B 288 mLEU^B 121 -42.00 57.94 21.00 -41.98 58.25 21.95 -40.54 56.40 19.65 -40.09 56.17 18.52 -40.79 57.81 20.14 -39.54 58.30 20.87 3 0 9.89-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 122 -40.87 55.46 20.51 -41.23 55.80 21.37 -41.75 53.51 19.22 -41.63 52.40 18.77 -40.72 54.05 20.19-999.99-999.99-999.99 1 0 12.98-999 ?-999 ?-999 ? K K B 289 mLYS^B 123 -42.78 54.28 18.92 -42.80 55.15 19.42 -43.56 54.47 16.56 -44.19 54.08 15.58 -43.79 53.87 17.95 -45.16 54.27 18.45 2 0 10.95-999 ?-999 ?-999 ? O1 SO4 B 284 mLEU^B 124 -42.67 55.46 16.50 -42.18 55.64 17.36 -41.51 55.46 14.32 -40.68 54.62 14.70 -42.43 56.19 15.28 -41.85 57.56 15.53 3 0 10.22-999 ?-999 ?-999 ? O1 SO4 B 284 mMETB 125 -41.68 55.83 13.07 -42.37 56.54 12.94 -40.55 56.37 11.02 -41.32 57.31 10.77 -40.94 55.25 12.00 -41.76 54.16 11.34 2 0 10.06-999 ?-999 ?-999 ? O1 SO4 B 284 mVAL^B 126 -39.33 56.26 10.51 -38.76 55.55 10.93 -39.88 57.02 8.28 -40.29 55.96 7.88 -38.87 57.10 9.42 -37.44 56.71 8.98 3 0 10.38-999 ?-999 ?-999 ? K K B 289 mGLY^B 127 -40.30 58.17 7.76 -39.90 58.98 8.20 -42.64 58.53 7.14 -43.49 58.85 6.33 -41.26 58.22 6.66-999.99-999.99-999.99 1 0 10.32-999 ?-999 ?-999 ? O2 SO4 B 284 mASP^B 128 -42.88 58.46 8.46 -42.09 58.22 9.01 -44.61 60.19 8.70 -43.77 61.05 8.74 -44.24 58.72 9.00 -44.35 58.45 10.52 2 0 7.69-999 ?-999 ?-999 ? O1 SO4 B 284 mLYS^B 129 -45.86 60.43 8.35 -46.45 59.62 8.39 -46.50 62.69 9.14 -46.96 62.31 10.19 -46.33 61.73 7.96 -47.66 61.63 7.23 2 0 8.29-999 ?-999 ?-999 ? O4 SO4 B 284 mILE^B 130 -46.14 63.94 8.92 -45.88 64.13 7.97 -46.81 66.20 9.55 -46.54 66.73 8.50 -46.12 64.93 10.00 -44.69 65.30 10.46 3 0 10.87-999 ?-999 ?-999 ? O4 SO4 B 284 mLEU^B 131 -47.71 66.68 10.40 -47.87 66.06 11.18 -47.94 68.92 11.27 -48.12 68.71 12.47 -48.41 67.95 10.23 -49.92 67.75 10.44 3 0 11.20-999 ?-999 ?-999 ? O1 SO4 B 285 mILE^B 132 -47.35 70.02 10.80 -47.12 69.98 9.83 -48.17 72.24 11.35 -48.43 72.59 10.20 -47.08 71.18 11.64 -45.69 71.75 11.39 3 0 9.93-999 ?-999 ?-999 ? O1 SO4 B 285 mLYS^B 133 -48.83 72.69 12.42 -48.58 72.23 13.27 -49.06 75.05 12.54 -48.92 75.58 13.64 -49.81 73.74 12.36 -50.89 73.52 13.43 2 0 -6.40-999 ?-999 ?-999 ? O1 SO4 B 285s mALA^B 134 -48.58 75.54 11.42 -48.94 75.08 10.61 -48.26 78.00 11.66 -49.33 78.35 11.13 -47.62 76.64 11.36 -46.93 76.64 10.01 2 0 8.67-999 ?-999 ?-999 ? O1 SO4 B 285 mTRP^B 135 -47.63 78.74 12.57 -46.73 78.40 12.84 -47.19 80.79 13.81 -46.54 80.32 14.75 -48.24 79.95 13.11 -49.35 79.53 14.09 3 0 8.77-999 ?-999 ?-999 ? O1 SO4 B 285 mGLY^B 136 -47.00 82.02 13.34 -47.51 82.23 12.51 -45.38 83.94 13.08 -44.99 85.02 13.52 -46.11 82.97 13.99-999.99-999.99-999.99 1 0 12.16-999 ?-999 ?-999 ? O1 SO4 B 285 mGLN^B 137 -45.14 83.56 11.83 -45.44 82.64 11.59 -45.49 85.57 10.51 -46.65 85.29 10.12 -44.48 84.48 10.91 -43.88 83.81 9.67 2 0 14.80-999 ?-999 ?-999 ? O1 SO4 B 285 mGLY^B 138 -45.04 86.81 10.62 -44.06 86.86 10.81 -46.09 88.68 11.80 -46.54 89.84 11.82 -45.89 87.96 10.47-999.99-999.99-999.99 1 0 14.09-999 ?-999 ?-999 ? O1 SO4 B 286 mLEU^B 139 -45.73 88.01 12.90 -45.36 87.10 12.70 -45.15 89.90 14.35 -43.98 90.02 13.95 -45.86 88.57 14.25 -45.32 87.62 15.34 3 0 12.58-999 ?-999 ?-999 ? O1 SO4 B 286 mLYS^B 140 -45.87 90.89 14.88 -46.83 90.63 15.04 -45.65 92.71 16.59 -46.71 92.44 17.13 -45.33 92.22 15.19 -45.85 93.25 14.18 2 0 9.32-999 ?-999 ?-999 ? O1 SO4 B 286 mLEU^B 141 -44.70 93.44 17.17 -43.87 93.48 16.62 -45.31 95.52 18.16 -44.54 96.32 17.67 -44.86 94.11 18.47 -43.52 94.14 19.21 3 0 8.39-999 ?-999 ?-999 ? O1 SO4 B 286 mLEU^B 142 -46.58 95.80 18.39 -47.07 95.11 18.92 -46.59 98.30 18.55 -46.57 99.39 17.97 -47.17 97.05 17.87 -48.69 97.03 17.94 3 0 4.71-999 ?-999 ?-999 ? O1 SO4 B 286 mASP^B 143 -46.13 98.14 19.79 -46.26 97.22 20.16 -43.99 99.30 20.33 -43.32 100.20 20.80 -45.49 99.24 20.52 -45.75 99.15 22.00 2 0 6.41-999 ?-999 ?-999 ? O1 SO4 B 286 mHIS^B 144 -43.44 98.33 19.63 -44.09 97.66 19.27 -41.70 97.99 17.97 -41.06 96.98 17.66 -42.00 98.29 19.42 -41.31 97.30 20.37 3 0 8.70-999 ?-999 ?-999 ? O1 SO4 B 286 mPRO^B 145 -42.16 98.87 17.06 -42.57 99.72 17.39 -40.59 98.27 15.19 -40.40 97.59 14.20 -42.02 98.49 15.65 -42.73 99.61 14.87 3 0 7.82-999 ?-999 ?-999 ? O1 SO4 B 286 mASP^B 146 -39.60 98.81 15.89 -39.90 99.34 16.68 -37.59 97.28 16.03 -36.46 96.92 15.69 -38.18 98.60 15.51 -37.31 99.79 15.98 2 0 11.55-999 ?-999 ?-999 ? O1 SO4 B 286 mVAL^B 147 -38.34 96.58 16.87 -39.19 97.03 17.13 -38.69 94.24 16.50 -39.94 94.16 16.54 -37.93 95.28 17.34 -38.15 95.10 18.83 3 0 12.86-999 ?-999 ?-999 ? O1 SO4 B 286 mLYS^B 148 -37.93 93.46 15.73 -36.95 93.65 15.77 -38.51 91.07 15.63 -37.56 90.70 16.30 -38.50 92.42 14.91 -37.78 92.29 13.54 2 0 13.73-999 ?-999 ?-999 ? O1 SO4 B 286 mVAL^B 149 -39.60 90.35 15.47 -40.31 90.79 14.91 -40.08 88.08 14.95 -40.53 88.47 13.90 -39.74 89.03 16.05 -40.72 89.02 17.23 3 0 15.11-999 ?-999 ?-999 ? O1 SO4 B 286 mMETB 150 -39.77 86.82 15.18 -39.45 86.65 16.11 -39.71 84.42 14.70 -39.21 84.25 15.81 -39.90 85.79 14.13 -38.84 86.00 13.06 2 0 17.67-999 ?-999 ?-999 ? O1 SO4 B 286 mASN^B 151 -40.08 83.42 13.91 -40.60 83.74 13.11 -40.32 81.45 15.47 -39.87 80.38 15.89 -39.77 82.01 14.19 -38.28 81.74 14.19 2 0 17.17-999 ?-999 ?-999 ? O1 SO4 B 285 mILE^B 152 -41.31 82.13 16.03 -41.69 82.85 15.46 -43.30 81.83 17.45 -43.98 82.81 17.08 -41.78 81.82 17.38 -41.16 82.83 18.44 3 0 15.53-999 ?-999 ?-999 ? O1 SO4 B 285 mASP^B 153 -43.83 80.74 17.97 -43.17 80.01 18.18 -45.65 81.73 19.19 -45.00 81.89 20.21 -45.25 80.61 18.21 -45.50 79.21 18.78 2 0 12.19-999 ?-999 ?-999 ? O1 SO4 B 285 mPRO^B 154 -46.68 82.52 18.84 -47.14 82.31 17.98 -47.47 83.25 21.15 -47.25 84.05 22.07 -47.07 83.62 19.71 -48.25 84.26 18.97 3 0 12.96-999 ?-999 ?-999 ? O1 SO4 B 285 mASP^B 155 -48.04 82.07 21.36 -48.23 81.54 20.53 -47.05 81.28 23.49 -46.93 81.59 24.67 -48.34 81.63 22.72 -49.27 80.43 22.75 2 0 12.64-999 ?-999 ?-999 ? O1 SO4 B 285 mLEU^B 156 -46.11 80.62 22.82 -46.37 80.35 21.89 -44.05 81.66 23.74 -43.39 81.83 24.77 -44.81 80.34 23.45 -43.96 79.40 22.59 3 0 14.89-999 ?-999 ?-999 ? O1 SO4 B 285 mPHE^B 157 -44.17 82.61 22.82 -44.73 82.35 22.02 -43.88 84.56 24.32 -43.02 85.15 24.98 -43.52 83.90 22.99 -43.86 84.84 21.82 3 0 17.06-999 ?-999 ?-999 ? O1 SO4 B 285 mGLU^B 158 -45.13 84.44 24.72 -45.70 83.93 24.07 -45.16 84.31 27.27 -45.41 84.81 28.37 -45.61 85.01 25.99 -47.12 85.11 25.97 2 0 18.03-999 ?-999 ?-999 ? O1 SO4 B 285 mLYS^B 159 -44.49 83.18 27.14 -44.36 82.90 26.19 -42.50 82.53 28.56 -41.97 81.90 29.47 -44.02 82.42 28.32 -44.42 80.94 28.19 2 0 18.49-999 ?-999 ?-999 ? CL CL B 288 mLEU^B 160 -41.83 83.36 27.75 -42.41 83.86 27.12 -39.83 84.44 28.88 -38.61 84.65 28.98 -40.36 83.50 27.80 -39.85 83.97 26.44 3 0 18.18-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 161 -40.73 84.99 29.69 -41.67 84.73 29.48 -39.98 87.28 30.33 -39.40 88.04 31.09 -40.37 85.89 30.79-999.99-999.99-999.99 1 0 21.47-999 ?-999 ?-999 ? CL CL B 288 mILE^B 162 -40.32 87.61 29.09 -40.85 86.91 28.62 -40.83 89.95 29.12 -42.05 89.80 29.19 -39.95 88.88 28.48 -40.12 88.84 26.94 3 0 19.75-999 ?-999 ?-999 ? O1 SO4 B 286 mGLN^B 163 -40.20 90.97 29.66 -39.20 90.92 29.62 -40.65 93.40 29.55 -39.52 93.71 29.18 -40.92 92.07 30.26 -40.57 92.16 31.74 2 0 18.63-999 ?-999 ?-999 ? O3 SO4 B 286 mGLU^B 164 -41.72 94.16 29.36 -42.57 93.70 29.59 -41.50 96.39 30.09 -42.35 96.40 30.95 -41.67 95.53 28.86 -43.01 95.88 28.21 2 0 15.73-999 ?-999 ?-999 ? O3 SO4 B 286 mLYS^B 165 -40.37 97.07 30.21 -39.68 96.86 29.52 -39.54 99.25 30.75 -38.37 99.18 30.33 -40.23 98.03 31.30 -39.46 97.42 32.49 2 0 17.76-999 ?-999 ?-999 ? O3 SO4 B 286 mASN^B 166 -40.29 100.35 30.68 -41.24 100.18 30.94 -39.43 101.77 28.81 -38.42 102.33 28.45 -39.78 101.66 30.28 -38.56 102.05 31.13 2 0 16.97-999 ?-999 ?-999 ? O3 SO4 B 286 mGLY^B 167 -40.29 101.21 27.97 -41.10 100.84 28.41 -38.89 100.28 26.11 -38.49 100.28 24.94 -40.05 101.18 26.52-999.99-999.99-999.99 1 0 14.14-999 ?-999 ?-999 ? O3 SO4 B 286 mLYS^B 168 -38.33 99.54 27.08 -38.75 99.66 27.98 -37.68 97.21 27.09 -38.47 96.96 28.00 -37.22 98.63 26.83 -36.03 98.99 27.71 2 0 16.70-999 ?-999 ?-999 ? O1 SO4 B 286 mILE^B 169 -37.20 96.28 26.27 -36.50 96.62 25.63 -36.58 94.06 26.98 -35.50 93.84 26.47 -37.64 94.91 26.30 -37.96 94.40 24.89 3 0 16.88-999 ?-999 ?-999 ? O1 SO4 B 286 mHIS^B 170 -36.92 93.61 28.18 -37.85 93.87 28.46 -36.23 91.33 28.67 -37.36 90.85 28.67 -36.03 92.80 28.99 -36.29 93.04 30.47 3 0 20.45-999 ?-999 ?-999 ? O1 SO4 B 286 mVAL^B 171 -35.15 90.63 28.37 -34.30 91.13 28.50 -34.32 88.34 28.73 -33.11 88.55 28.73 -35.24 89.23 27.90 -34.86 89.07 26.41 3 0 20.63-999 ?-999 ?-999 ? CL CL B 287 mPRO^B 172 -34.88 87.36 29.47 -35.87 87.36 29.51 -33.23 85.49 29.18 -33.82 84.94 28.24 -34.01 86.37 30.14 -34.99 85.49 30.95 3 0 21.12-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 173 -31.92 85.39 29.39 -31.61 85.96 30.16 -30.01 83.80 29.46 -29.69 84.22 30.60 -31.01 84.56 28.59 -30.25 85.42 27.56 3 0 18.37-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 174 -29.49 82.69 28.95 -29.85 82.45 28.05 -27.06 82.44 29.43 -26.15 82.29 30.26 -28.47 81.93 29.70 -28.58 80.36 29.47 3 0 18.32-999 ?-999 ?-999 ? CL CL B 287 mALA^B 175 -26.88 83.05 28.27 -27.72 83.15 27.73 -25.75 84.62 26.79 -26.74 84.67 26.07 -25.59 83.54 27.84 -24.73 82.36 27.27 2 0 14.62-999 ?-999 ?-999 ? CL CL B 287 mLYS^B 176 -24.73 85.47 26.73 -24.05 85.33 27.45 -23.36 86.14 24.93 -22.30 85.96 25.50 -24.60 86.52 25.73 -24.42 87.87 26.39 2 0 11.36-999 ?-999 ?-999 ? CL CL B 287 mILE^B 177 -23.54 86.01 23.63 -24.44 86.31 23.32 -21.95 86.58 21.82 -22.70 87.23 21.10 -22.50 85.47 22.73 -23.09 84.32 21.90 3 0 8.69-999 ?-999 ?-999 ? CL CL B 287 mPRO^B 178 -20.62 86.77 21.81 -20.09 86.23 22.46 -20.23 87.38 19.43 -20.28 86.20 19.05 -20.04 87.72 20.90 -18.53 87.67 21.23 3 0 4.88-999 ?-999 ?-999 ? CL CL B 287 mALA^B 179 -20.33 88.43 18.62 -20.27 89.30 19.09 -19.48 87.29 16.59 -19.84 86.42 15.85 -20.51 88.28 17.16 -20.42 89.63 16.42 2 0 4.26-999 ?-999 ?-999 ? CL CL B 287 mHIS^B 180 -18.23 87.40 17.00 -18.11 88.10 17.70 -17.24 85.05 16.75 -16.49 84.27 16.15 -17.14 86.56 16.47 -15.80 87.11 16.91 3 0 -4.34-999 ?-999 ?-999 ? CL CL B 287s mMETB 181 -18.16 84.66 17.64 -18.64 85.42 18.07 -19.48 82.63 17.01 -19.75 81.44 17.09 -18.43 83.25 17.96 -18.94 83.12 19.39 2 0 7.41-999 ?-999 ?-999 ? CL CL B 287 mMETB 182 -20.07 83.45 16.15 -19.80 84.41 16.23 -20.36 82.56 13.86 -19.56 83.32 13.35 -21.05 82.95 15.16 -22.16 83.95 14.85 2 0 9.10-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 183 -20.72 81.40 13.34 -21.46 80.94 13.83 -21.10 80.40 11.10 -21.83 81.20 10.58 -20.10 80.84 12.15-999.99-999.99-999.99 1 0 11.83-999 ?-999 ?-999 ? CL CL B 287 mSER^B 184 -21.10 79.11 10.80 -20.53 78.56 11.41 -23.29 79.06 9.69 -23.98 78.97 10.69 -21.85 78.55 9.69 -21.84 77.04 9.78 2 0 15.47-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 185 -23.73 79.56 8.54 -23.02 79.60 7.84 -25.23 81.52 8.17 -26.22 82.02 7.66 -25.11 80.00 8.34-999.99-999.99-999.99 1 0 16.55-999 ?-999 ?-999 ? CL CL B 287 mILE^B 186 -24.20 82.26 8.59 -23.50 81.78 9.12 -24.29 83.86 6.75 -23.71 83.11 5.95 -24.16 83.68 8.27 -22.88 84.36 8.73 3 0 14.02-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 187 -25.13 84.81 6.35 -25.56 85.32 7.09 -26.50 84.30 4.29 -26.78 84.49 3.10 -25.38 85.05 4.95-999.99-999.99-999.99 1 0 16.60-999 ?-999 ?-999 ? CL CL B 287 mALA^B 188 -27.16 83.41 5.01 -26.77 83.23 5.91 -29.39 83.89 4.14 -29.43 84.96 4.76 -28.36 82.77 4.47 -28.92 81.75 5.46 2 0 19.42-999 ?-999 ?-999 ? CL CL B 287 mSER^B 189 -30.19 83.65 3.12 -30.11 82.71 2.77 -32.04 85.26 3.56 -32.34 86.46 3.49 -31.09 84.65 2.56 -31.91 84.04 1.43 2 0 21.85-999 ?-999 ?-999 ? CL CL B 287 mSER^B 190 -32.51 84.42 4.48 -32.11 83.51 4.42 -33.36 84.11 6.82 -33.34 82.88 6.91 -33.52 84.80 5.47 -34.92 84.46 4.96 2 0 21.61-999 ?-999 ?-999 ? CL CL B 287 mSER^B 191 -33.31 84.92 7.86 -33.27 85.89 7.60 -34.58 83.65 9.64 -34.62 83.03 10.72 -33.32 84.43 9.23 -33.15 85.63 10.18 2 0 19.56-999 ?-999 ?-999 ? CL CL B 287 mALA^B 192 -35.61 83.75 8.81 -35.43 84.34 8.03 -36.78 81.60 8.63 -37.67 80.83 8.96 -36.87 83.07 9.01 -37.98 83.76 8.21 2 0 20.75-999 ?-999 ?-999 ? K K B 289 mSER^B 193 -35.74 81.20 7.92 -34.99 81.85 7.83 -34.55 79.01 7.65 -34.39 77.95 7.06 -35.77 79.88 7.34 -36.09 79.94 5.84 2 0 18.28-999 ?-999 ?-999 ? K K B 289 mTHR^B 194 -33.75 79.43 8.63 -34.00 80.30 9.04 -32.10 79.00 10.42 -32.55 79.95 11.06 -32.61 78.64 9.03 -31.44 78.76 8.01 2 0 16.32-999 ?-999 ?-999 ? K K B 289 mASP^B 195 -31.19 78.17 10.90 -31.09 77.34 10.35 -29.01 78.92 11.63 -28.67 78.81 10.44 -30.41 78.46 12.09 -30.28 77.21 12.97 2 0 15.48-999 ?-999 ?-999 ? K K B 289 mTYR^B 196 -28.22 79.42 12.57 -28.69 79.71 13.40 -26.01 79.17 13.64 -26.54 79.23 14.74 -26.78 79.53 12.37 -26.34 80.88 11.73 3 0 15.80-999 ?-999 ?-999 ? CL CL B 287 mASP^B 197 -24.75 78.82 13.45 -24.39 79.09 12.56 -23.16 78.96 15.39 -22.52 79.89 14.96 -23.98 78.09 14.46 -23.03 77.12 13.79 2 0 14.72-999 ?-999 ?-999 ? CL CL B 287 mILE^B 198 -23.21 78.64 16.67 -23.96 78.01 16.88 -21.05 78.23 17.57 -21.16 77.05 17.89 -22.25 79.15 17.66 -22.79 79.05 19.10 3 0 12.52-999 ?-999 ?-999 ? CL CL B 287 mMETB 199 -19.89 78.75 17.17 -19.91 79.73 17.01 -17.87 77.77 18.26 -16.69 77.94 18.24 -18.72 77.88 17.00 -17.88 78.26 15.79 2 0 12.81-999 ?-999 ?-999 ? CL CL B 287 mALA^B 200 -18.50 77.46 19.37 -19.50 77.40 19.26 -17.60 75.74 20.76 -18.58 74.98 20.78 -17.80 77.25 20.61 -18.60 77.83 21.80 2 0 13.51-999 ?-999 ?-999 ? CL CL B 287 mSER^B 201 -16.34 75.31 20.86 -15.66 76.04 20.82 -16.37 73.36 22.40 -16.64 72.18 22.59 -16.01 73.89 21.00 -14.55 73.65 20.71 2 0 16.90-999 ?-999 ?-999 ? CL CL B 287 mASN^B 202 -16.35 74.26 23.38 -16.08 75.17 23.07 -17.57 75.05 25.31 -17.41 76.19 24.92 -16.68 73.94 24.77 -15.41 73.90 25.65 2 0 17.83-999 ?-999 ?-999 ? CL CL B 287 mPRO^B 203 -18.49 74.74 26.25 -18.51 73.79 26.56 -18.64 76.86 27.56 -19.08 78.00 27.67 -19.38 75.81 26.73 -20.44 75.07 27.55 3 0 17.15-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 204 -17.52 76.47 28.14 -17.31 75.50 28.01 -16.11 78.53 27.98 -15.86 79.62 28.45 -16.67 77.42 28.89 -15.52 76.72 29.66 2 0 16.90-999 ?-999 ?-999 ? CL CL B 287 mASP^B 205 -15.97 78.25 26.68 -16.11 77.29 26.44 -16.67 80.41 25.66 -16.38 81.51 25.22 -15.61 79.30 25.71 -15.41 78.73 24.31 2 0 13.57-999 ?-999 ?-999 ? CL CL B 287 mLEU^B 206 -17.89 80.12 26.11 -18.00 79.17 26.41 -19.19 81.70 27.53 -20.15 82.43 27.74 -18.96 81.14 26.14 -20.29 80.60 25.61 3 0 12.41-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 207 -18.32 81.35 28.47 -17.61 80.71 28.16 -19.48 81.20 30.67 -19.92 81.77 31.67 -18.41 81.86 29.81-999.99-999.99-999.99 1 0 14.53-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 208 -19.90 80.00 30.29 -19.46 79.68 29.45 -20.50 77.79 31.25 -19.74 77.23 30.47 -20.92 79.25 31.06 -22.33 79.36 30.42 3 0 17.51-999 ?-999 ?-999 ? CL CL B 287 mALA^B 209 -20.99 77.18 32.31 -21.59 77.76 32.87 -21.33 74.81 31.62 -20.79 73.77 31.30 -20.67 75.78 32.62 -21.09 75.44 34.07 2 0 20.92-999 ?-999 ?-999 ? CL CL B 287 mASP^B 210 -22.49 75.19 31.10 -22.79 76.09 31.43 -24.13 75.21 29.26 -24.54 76.32 29.61 -23.25 74.36 30.16 -24.13 73.34 30.90 2 0 17.57-999 ?-999 ?-999 ? CL CL B 288 mLEU^B 211 -24.36 74.70 28.06 -23.81 73.89 27.85 -26.22 74.11 26.76 -25.73 73.07 26.30 -25.33 75.27 27.14 -24.66 75.85 25.90 3 0 15.21-999 ?-999 ?-999 ? CL CL B 288 mLYS^B 212 -27.52 74.29 26.94 -27.75 75.22 27.25 -29.37 73.51 25.45 -29.62 74.63 25.06 -28.53 73.24 26.69 -29.46 73.08 27.91 2 0 11.54-999 ?-999 ?-999 ? CL CL B 288 mLEU^B 213 -29.76 72.43 24.82 -29.34 71.59 25.16 -31.97 73.06 24.27 -32.45 72.64 25.34 -30.70 72.46 23.72 -30.95 71.03 23.24 3 0 8.57-999 ?-999 ?-999 ? CL CL B 288 mGLY^B 214 -32.51 74.05 23.56 -32.05 74.21 22.68 -33.36 76.09 24.80 -34.28 76.83 25.09 -33.66 74.81 24.04-999.99-999.99-999.99 1 0 8.96-999 ?-999 ?-999 ? CL CL B 288 mASP^B 215 -32.09 76.35 25.08 -31.45 75.67 24.74 -31.88 78.81 25.01 -31.68 78.82 23.80 -31.67 77.54 25.83 -30.21 77.46 26.26 2 0 12.61-999 ?-999 ?-999 ? CL CL B 288 mILE^B 216 -32.28 79.86 25.70 -32.48 79.66 26.66 -31.12 81.93 25.38 -30.64 82.04 26.54 -32.42 81.17 25.13 -33.62 81.87 25.70 3 0 15.47-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 217 -30.58 82.44 24.27 -31.13 82.26 23.45 -29.49 84.52 23.52 -30.47 84.75 22.78 -29.31 83.19 24.22 -28.20 82.42 23.45 3 0 15.48-999 ?-999 ?-999 ? CL CL B 287 mALA^B 218 -28.55 85.41 23.79 -27.95 85.11 24.53 -27.15 86.57 22.21 -26.14 85.95 22.60 -28.39 86.67 23.11 -28.21 87.86 24.17 2 0 12.92-999 ?-999 ?-999 ? CL CL B 287 mILE^B 219 -27.25 87.15 21.01 -28.16 87.49 20.81 -25.83 88.78 19.99 -26.67 89.55 19.50 -26.10 87.29 20.10 -26.36 86.67 18.68 3 0 9.78-999 ?-999 ?-999 ? CL CL B 287 mGLN^B 220 -24.65 89.18 20.45 -24.08 88.43 20.79 -23.76 91.03 19.09 -23.01 90.35 18.42 -24.23 90.57 20.47 -23.11 90.78 21.51 2 0 7.51-999 ?-999 ?-999 ? CL CL B 287 mASP^B 221 -24.24 92.20 18.69 -24.97 92.54 19.29 -24.07 92.21 16.18 -23.40 92.39 15.18 -23.74 92.92 17.48 -22.22 93.16 17.53 2 0 7.13-999 ?-999 ?-999 ? CL CL B 287 mHIS^B 222 -25.13 91.40 16.21 -25.48 91.24 17.14 -27.12 91.25 14.74 -27.98 91.16 15.63 -25.69 90.81 14.98 -25.65 89.29 15.05 3 0 9.23-999 ?-999 ?-999 ? CL CL B 287 mASP^B 223 -27.35 91.75 13.54 -26.50 91.83 13.01 -29.19 91.01 12.12 -28.55 90.64 11.15 -28.66 92.14 13.03 -28.43 93.40 12.18 2 0 12.82-999 ?-999 ?-999 ? CL CL B 287 mASN^B 224 -30.36 90.47 12.47 -30.76 90.92 13.26 -32.36 89.68 11.15 -33.23 88.82 11.02 -30.98 89.33 11.73 -31.07 88.08 12.63 2 0 15.41-999 ?-999 ?-999 ? CL CL B 287 mSER^B 225 -32.52 90.94 10.80 -31.68 91.50 10.85 -34.22 90.87 9.03 -35.39 90.63 8.77 -33.81 91.45 10.38 -33.79 93.00 10.40 2 0 18.52-999 ?-999 ?-999 ? CL CL B 287 mTYR^B 226 -33.23 90.62 8.18 -32.33 90.86 8.54 -32.60 88.78 6.65 -32.94 87.69 7.09 -33.48 90.04 6.86 -33.28 91.16 5.84 3 0 19.98-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 227 -31.47 88.93 6.01 -31.35 89.82 5.58 -29.84 87.57 7.29 -29.89 88.38 8.22 -30.51 87.84 5.97-999.99-999.99-999.99 1 0 18.40-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 228 -29.15 86.44 7.36 -29.07 85.95 6.50 -27.16 86.60 8.92 -26.31 86.62 8.05 -28.56 86.01 8.65 -28.52 84.49 8.76 3 0 15.64-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 229 -27.00 87.12 10.13 -27.86 87.32 10.60 -24.94 88.63 10.34 -23.70 88.62 10.27 -25.67 87.36 10.73-999.99-999.99-999.99 1 0 11.86-999 ?-999 ?-999 ? CL CL B 287 mLYS^B 230 -25.68 89.70 10.05 -26.66 89.55 10.10 -24.40 91.61 10.92 -25.07 91.98 11.87 -25.05 90.97 9.70 -26.02 91.97 9.08 2 0 11.70-999 ?-999 ?-999 ? CL CL B 287 mTYR^B 231 -23.08 91.73 10.88 -22.63 91.36 10.07 -22.79 93.87 11.98 -22.63 94.57 10.97 -22.39 92.39 11.97 -20.85 92.27 11.88 3 0 8.43-999 ?-999 ?-999 ? CL CL B 287 mARG^B 232 -23.31 94.36 13.10 -23.44 93.68 13.83 -23.45 96.17 14.72 -24.09 95.64 15.60 -23.65 95.76 13.25 -25.08 96.07 12.78 2 0 9.78-999 ?-999 ?-999 ? CL CL B 287 mLYS^B 233 -22.48 97.03 14.98 -22.00 97.38 14.17 -23.41 97.94 17.03 -23.97 98.94 16.59 -22.17 97.40 16.33 -21.20 98.55 16.29 2 0 8.78-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 234 -23.82 97.31 18.13 -23.29 96.51 18.39 -26.30 97.14 18.54 -27.33 97.37 19.22 -24.98 97.82 18.87-999.99-999.99-999.99 1 0 10.78-999 ?-999 ?-999 ? CL CL B 287 mALA^B 235 -26.28 96.31 17.51 -25.45 96.35 16.95 -27.39 94.34 18.33 -26.35 94.05 18.89 -27.41 95.42 17.24 -27.29 94.81 15.82 2 0 11.49-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 236 -28.53 93.72 18.58 -29.33 94.17 18.16 -29.68 91.56 18.80 -30.70 91.99 18.29 -28.60 92.50 19.39 -28.88 92.77 20.94 3 0 11.77-999 ?-999 ?-999 ? CL CL B 287 mSER^B 237 -29.42 90.27 18.86 -28.50 90.09 19.20 -30.61 88.30 19.66 -29.71 88.07 20.45 -30.40 89.24 18.49 -29.93 88.43 17.29 2 0 13.41-999 ?-999 ?-999 ? CL CL B 287 mILE^B 238 -31.84 87.81 19.77 -32.47 88.23 19.12 -32.56 85.47 19.96 -33.23 85.53 18.94 -32.24 86.75 20.74 -33.49 87.14 21.50 3 0 15.84-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 239 -32.07 84.34 20.43 -31.51 84.43 21.26 -32.49 81.90 20.69 -32.25 82.01 21.90 -32.36 83.08 19.76-999.99-999.99-999.99 1 0 17.08-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 240 -32.81 80.76 20.07 -32.92 80.87 19.08 -31.95 78.46 20.26 -31.72 78.35 19.05 -32.98 79.48 20.77 -34.44 78.92 20.62 3 0 13.42-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 241 -31.33 77.72 21.19 -31.59 77.93 22.13 -31.09 75.43 20.31 -31.95 74.93 20.98 -30.35 76.69 20.80 -29.38 76.39 21.95 3 0 11.96-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 242 -30.77 74.97 19.10 -29.94 75.37 18.72 -30.92 72.62 18.09 -31.62 71.61 17.92 -31.59 73.96 18.41 -32.30 74.54 17.12 3 0 9.63-999 ?-999 ?-999 ? CL CL B 288 mHIS^B 243 -29.60 72.60 18.01 -29.15 73.49 18.10 -27.56 71.29 18.54 -27.10 72.28 19.08 -28.89 71.35 17.80 -28.71 71.04 16.30 3 0 9.27-999 ?-999 ?-999 ? K K B 289 mSER^B 244 -26.98 70.10 18.56 -27.40 69.44 17.94 -24.53 70.40 18.88 -24.47 70.95 17.76 -25.83 69.79 19.42 -25.60 68.27 19.56 2 0 10.58-999 ?-999 ?-999 ? K K B 289 mALA^B 245 -23.50 70.28 19.72 -23.77 69.92 20.61 -21.63 69.89 18.16 -22.13 68.84 17.81 -22.13 70.63 19.40 -21.25 70.31 20.60 2 0 13.88-999 ?-999 ?-999 ? K K B 289 mCYH^B 246 -20.63 70.45 17.51 -20.24 71.24 18.00 -18.65 69.91 16.22 -18.02 70.60 16.99 -20.16 69.97 16.22 -20.59 70.90 15.11 2 0 14.71-999 ?-999 ?-999 ? K K B 289 mVAL^B 247 -18.08 69.05 15.37 -18.72 68.66 14.71 -15.77 69.51 14.39 -14.55 69.69 14.60 -16.64 68.73 15.42 -16.39 67.20 15.30 3 0 17.52-999 ?-999 ?-999 ? K K B 289 mSER^B 248 -16.43 70.01 13.35 -17.42 69.90 13.40 -15.64 72.18 12.43 -16.47 72.82 13.10 -15.75 70.67 12.23 -16.48 70.40 10.90 2 0 19.25-999 ?-999 ?-999 ? K K B 289 mALA^B 249 -14.61 72.74 11.82 -14.03 72.09 11.32 -15.57 74.98 11.42 -16.17 74.70 10.38 -14.35 74.18 11.87 -13.10 74.57 10.99 2 0 17.75-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 250 -15.91 75.98 12.22 -15.37 76.04 13.06 -18.37 76.45 12.28 -19.35 77.11 11.92 -16.97 76.90 11.90-999.99-999.99-999.99 1 0 15.03-999 ?-999 ?-999 ? CL CL B 287 mHIS^B 251 -18.47 75.31 12.95 -17.60 74.87 13.15 -19.87 74.64 14.88 -18.91 74.76 15.58 -19.76 74.76 13.36 -20.00 73.41 12.70 3 0 16.72-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 252 -21.09 74.43 15.34 -21.79 74.40 14.63 -22.84 74.33 16.98 -23.59 74.36 16.02 -21.35 74.24 16.76-999.99-999.99-999.99 1 0 16.12-999 ?-999 ?-999 ? K K B 289 mPRO^B 253 -23.26 74.46 18.25 -22.57 74.58 18.96 -25.46 75.46 17.69 -25.07 76.59 17.67 -24.70 74.42 18.50 -24.82 74.71 20.01 3 0 14.21-999 ?-999 ?-999 ? K K B 289 mGLY^B 254 -26.55 75.04 17.06 -26.76 74.08 17.23 -28.22 76.86 16.98 -28.72 76.51 18.02 -27.34 75.92 16.19-999.99-999.99-999.99 1 0 13.73-999 ?-999 ?-999 ? K K B 289 mVAL^B 255 -28.43 78.04 16.44 -27.90 78.21 15.61 -30.39 79.45 15.97 -30.05 79.82 14.85 -29.34 79.01 17.02 -28.56 80.25 17.54 3 0 15.24-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 256 -31.66 79.38 16.34 -31.80 78.87 17.19 -33.09 81.36 16.22 -33.41 81.42 17.41 -32.73 79.99 15.57 -33.95 79.06 15.47 3 0 15.33-999 ?-999 ?-999 ? CL CL B 288 mVAL^B 257 -33.02 82.43 15.43 -32.72 82.24 14.50 -34.87 83.98 16.08 -35.68 83.63 15.19 -33.35 83.78 15.91 -32.82 84.92 14.97 3 0 17.79-999 ?-999 ?-999 ? CL CL B 287 mILE^B 258 -35.23 84.54 17.23 -34.47 84.72 17.85 -36.93 86.35 17.67 -38.07 86.78 17.51 -36.65 84.85 17.53 -37.23 84.07 18.76 3 0 18.73-999 ?-999 ?-999 ? CL CL B 288 mMETB 259 -35.88 87.13 17.86 -35.02 86.63 17.91 -34.68 89.28 17.62 -33.59 88.80 17.90 -35.97 88.57 18.01 -36.26 88.95 19.47 2 0 18.23-999 ?-999 ?-999 ? O1 SO4 B 286 mTHR^B 260 -34.82 90.43 17.00 -35.78 90.70 16.86 -34.00 92.71 16.59 -35.11 93.12 16.19 -33.66 91.22 16.59 -33.10 90.81 15.20 2 0 16.70-999 ?-999 ?-999 ? CL CL B 287 mGLY^B 261 -33.02 93.50 17.03 -32.22 92.99 17.34 -31.91 95.59 17.71 -30.84 94.99 17.75 -33.12 94.97 17.06-999.99-999.99-999.99 1 0 16.71-999 ?-999 ?-999 ? CL CL B 287 mASP^B 262 -32.07 96.80 18.22 -33.02 97.11 18.18 -30.79 97.32 20.27 -31.72 97.04 21.00 -31.00 97.61 18.79 -31.38 99.11 18.73 2 0 15.65-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 263 -29.57 97.46 20.73 -28.90 97.66 20.01 -29.87 98.39 23.05 -29.91 98.20 24.26 -29.25 97.32 22.16 -27.73 97.27 22.39 2 0 14.50-999 ?-999 ?-999 ? CL CL B 287 mSER^B 264 -30.31 99.51 22.47 -30.07 99.58 21.50 -32.49 100.08 23.55 -33.14 100.70 24.39 -31.08 100.54 23.18 -31.17 101.78 22.31 2 0 17.92-999 ?-999 ?-999 ? CL CL B 287 mLYS^B 265 -32.97 99.02 22.89 -32.28 98.58 22.31 -34.52 97.16 23.58 -35.53 96.85 24.21 -34.37 98.56 22.99 -35.00 98.53 21.62 2 0 16.95-999 ?-999 ?-999 ? O1 SO4 B 286 mILE^B 266 -33.54 96.31 23.33 -32.79 96.71 22.79 -32.43 94.74 24.83 -31.27 94.95 24.53 -33.56 94.93 23.79 -33.38 93.93 22.59 3 0 17.96-999 ?-999 ?-999 ? CL CL B 287 mLEU^B 267 -32.80 94.39 26.05 -33.78 94.24 26.14 -31.81 92.79 27.58 -32.66 92.36 28.35 -31.83 94.23 27.15 -32.19 95.01 28.40 3 0 17.64-999 ?-999 ?-999 ? CL CL B 287 mPRO^B 268 -30.83 92.02 27.09 -30.20 92.44 26.43 -30.24 90.66 29.01 -29.34 91.39 29.37 -30.75 90.66 27.57 -29.73 90.04 26.65 3 0 16.56-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 269 -30.84 89.81 29.81 -31.55 89.26 29.37 -30.18 88.25 31.53 -31.00 87.31 31.33 -30.49 89.69 31.19 -31.62 90.23 32.06 2 0 18.68-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 270 -28.98 88.07 32.04 -28.52 88.93 32.29 -28.98 86.13 33.45 -28.96 86.69 34.52 -28.38 86.78 32.24 -26.89 86.92 32.44 2 0 18.39-999 ?-999 ?-999 ? CL CL B 287 mVAL^B 271 -29.56 84.96 33.26 -29.53 84.65 32.31 -29.57 82.79 34.36 -28.87 82.38 33.43 -30.16 84.20 34.36 -31.73 84.09 34.26 3 0 21.72-999 ?-999 ?-999 ? CL CL B 287 mGLU^B 272 -29.85 82.07 35.43 -30.42 82.55 36.10 -30.04 79.72 34.61 -29.41 78.81 34.08 -29.37 80.69 35.60 -29.61 80.21 37.03 2 0 20.91-999 ?-999 ?-999 ? CL CL B 288 mARG^B 273 -31.32 79.94 34.37 -31.69 80.75 34.83 -33.12 79.81 32.64 -33.91 80.61 33.13 -32.10 79.07 33.51 -32.82 78.03 34.36 2 0 17.57-999 ?-999 ?-999 ? CL CL B 288 mALA^B 274 -33.07 79.56 31.35 -32.31 78.95 31.11 -34.06 79.13 29.19 -33.21 79.18 28.30 -34.01 80.11 30.38 -33.58 81.50 29.91 2 0 16.10-999 ?-999 ?-999 ? CL CL B 288 mASN^B 275 -35.01 78.21 29.24 -35.68 78.38 29.97 -36.50 76.76 27.93 -37.40 76.62 28.76 -35.07 77.06 28.34 -34.49 75.79 28.99 2 0 12.32-999 ?-999 ?-999 ? CL CL B 288 mILE^B 276 -36.71 76.61 26.64 -35.89 76.67 26.08 -38.68 75.05 26.62 -39.88 74.92 26.61 -38.06 76.39 26.15 -38.17 76.46 24.59 3 0 10.68-999 ?-999 ?-999 ? CL CL B 288 mSER^B 277 -37.86 74.07 27.00 -36.89 74.27 26.90 -39.23 73.04 28.79 -40.13 72.28 29.08 -38.39 72.80 27.52 -37.27 71.82 27.86 2 0 8.45-999 ?-999 ?-999 ? CL CL B 288 mASP^B 278 -38.93 74.10 29.53 -38.13 74.60 29.21 -41.18 74.87 30.39 -42.03 74.88 31.26 -39.73 74.46 30.72 -39.03 75.55 31.51 2 0 12.09-999 ?-999 ?-999 ? CL CL B 288 mTYR^B 279 -41.48 75.17 29.12 -40.73 75.03 28.48 -43.57 74.88 27.69 -44.24 75.48 26.88 -42.84 75.65 28.77 -42.81 77.14 28.39 3 0 12.81-999 ?-999 ?-999 ? CL CL B 288 mLEU^B 280 -43.57 73.56 27.74 -43.21 73.15 28.58 -44.06 71.32 26.90 -43.28 70.89 27.76 -44.09 72.81 26.59 -43.20 73.12 25.38 3 0 10.64-999 ?-999 ?-999 ? CL CL B 288 mMETC 1 -84.94 81.78 -13.57 -84.27 81.79 -12.84 -84.55 80.63 -15.77 -84.13 79.62 -15.23 -84.62 81.95 -15.01 -83.32 82.74 -15.16 2 0 12.49-999 ?-999 ?-999 ? CL CL C 286 mARG^C 2 -85.00 80.64 -17.03 -85.36 81.53 -17.31 -83.48 79.12 -18.25 -82.77 79.95 -18.81 -84.95 79.46 -17.89 -85.76 79.74 -19.15 2 0 12.39-999 ?-999 ?-999 ? CL CL C 286 mTHR^C 3 -83.04 77.91 -17.92 -83.71 77.36 -17.41 -81.69 76.09 -18.98 -82.67 75.39 -19.01 -81.69 77.44 -18.28 -80.71 77.38 -17.06 2 0 12.83-999 ?-999 ?-999 ? CL CL C 286 mASN^C 4 -80.53 75.74 -19.53 -79.84 76.47 -19.50 -79.74 73.43 -19.09 -79.10 72.46 -19.44 -80.28 74.43 -20.11 -79.28 74.54 -21.23 2 0 14.77-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 5 -80.00 73.68 -17.83 -80.59 74.48 -17.70 -79.62 71.35 -16.94 -78.71 70.62 -16.58 -79.47 72.88 -16.73 -80.11 73.38 -15.45 2 0 17.42-999 ?-999 ?-999 ? CL CL C 286 mASP^C 6 -80.70 70.88 -17.54 -81.36 71.58 -17.83 -79.97 68.82 -18.84 -79.87 67.59 -18.94 -80.89 69.44 -17.75 -82.38 69.13 -17.94 2 0 17.72-999 ?-999 ?-999 ? K K E 287 mARG^C 7 -79.28 69.66 -19.60 -79.43 70.62 -19.39 -76.96 69.16 -20.16 -76.04 68.81 -20.87 -78.38 69.18 -20.66 -78.44 70.09 -21.89 2 0 15.86-999 ?-999 ?-999 ? K K E 287 mLEU^C 8 -76.79 69.59 -18.93 -77.64 69.81 -18.45 -74.89 68.35 -17.88 -75.62 67.50 -17.33 -75.44 69.70 -18.36 -75.34 70.76 -17.26 3 0 14.05-999 ?-999 ?-999 ? K K E 287 mVAL^C 9 -73.60 68.18 -18.11 -73.17 68.97 -18.54 -72.21 67.12 -16.40 -71.57 68.14 -16.17 -72.89 66.95 -17.75 -71.85 66.56 -18.83 3 0 10.33-999 ?-999 ?-999 ? K K E 287 mARG^C 10 -72.44 66.15 -15.52 -73.03 65.43 -15.88 -70.80 65.01 -14.12 -71.04 63.84 -14.47 -71.89 66.10 -14.17 -73.01 65.81 -13.13 2 0 9.84-999 ?-999 ?-999 ? K K E 287 mILE^C 11 -69.61 65.38 -13.69 -69.59 66.29 -13.28 -67.47 64.62 -12.66 -67.35 65.65 -12.05 -68.46 64.50 -13.84 -67.70 64.79 -15.18 3 0 7.45-999 ?-999 ?-999 ? K K E 287 mSER^C 12 -66.77 63.52 -12.40 -66.97 62.77 -13.03 -64.53 64.17 -11.64 -63.83 63.81 -12.60 -65.79 63.42 -11.31 -65.42 61.95 -11.04 2 0 8.39-999 ?-999 ?-999 ? K K E 287 mVAL^C 13 -64.24 65.23 -10.85 -64.95 65.47 -10.19 -62.18 65.71 -9.70 -62.60 66.03 -8.59 -62.99 65.95 -10.97 -63.27 67.43 -11.26 3 0 10.98-999 ?-999 ?-999 ? K K E 287 mVAL^C 14 -61.00 65.10 -9.87 -60.76 64.92 -10.83 -58.97 65.62 -8.50 -58.42 66.23 -9.43 -60.17 64.74 -8.72 -59.71 63.26 -8.77 3 0 13.08-999 ?-999 ?-999 ? K K E 287 mGLY^C 15 -58.60 65.69 -7.23 -59.26 65.29 -6.59 -56.96 65.78 -5.45 -57.40 64.71 -5.01 -57.37 66.29 -6.80-999.99-999.99-999.99 1 0 12.98-999 ?-999 ?-999 ? O3 SO4 C 283 mGLU^C 16 -56.14 66.57 -4.77 -55.90 67.41 -5.25 -55.31 67.52 -2.72 -55.08 68.55 -3.34 -55.63 66.23 -3.46 -54.38 65.36 -3.59 2 0 11.89-999 ?-999 ?-999 ? O1 SO4 C 284 mILE^C 17 -55.30 67.47 -1.39 -55.45 66.56 -0.99 -53.63 69.12 -0.90 -52.73 68.30 -0.88 -55.07 68.68 -0.63 -55.32 68.49 0.86 3 0 8.79-999 ?-999 ?-999 ? K K C 288 mALA^C 18 -53.46 70.40 -1.20 -54.30 70.94 -1.11 -51.47 71.37 -0.40 -52.11 71.71 0.60 -52.20 70.97 -1.63 -52.41 72.21 -2.50 2 0 7.92-999 ?-999 ?-999 ? K K C 288 mPRO^C 19 -50.11 71.35 -0.47 -49.71 70.96 -1.31 -49.38 73.38 0.60 -49.77 73.98 -0.44 -49.31 71.86 0.62 -47.89 71.38 0.29 3 0 8.40-999 ?-999 ?-999 ? K K C 288 mALA^C 20 -49.03 73.99 1.73 -49.02 73.42 2.55 -47.52 75.55 0.73 -46.63 74.72 0.73 -48.71 75.41 1.70 -48.40 75.95 3.09 2 0 7.26-999 ?-999 ?-999 ? K K C 288 mLYS^C 21 -47.55 76.57 -0.13 -48.34 77.17 -0.01 -45.82 78.08 -1.02 -46.46 79.11 -0.84 -46.50 76.76 -1.15 -47.07 76.63 -2.57 2 0 9.81-999 ?-999 ?-999 ? K K C 288 mMETC 22 -44.50 78.06 -1.12 -44.13 77.13 -1.16 -42.46 79.03 -2.01 -41.71 78.11 -1.74 -43.67 79.29 -1.15 -43.17 79.72 0.23 2 0 12.72-999 ?-999 ?-999 ? K K C 288 mARG^C 23 -42.25 79.89 -2.99 -42.99 80.56 -3.08 -39.88 80.61 -3.28 -38.75 80.41 -3.70 -41.05 79.85 -3.85 -41.39 80.36 -5.25 2 0 14.51-999 ?-999 ?-999 ? O4 SO4 B 283 mSER^C 24 -40.16 81.42 -2.28 -41.14 81.44 -2.06 -39.67 82.40 -0.16 -40.87 82.43 0.03 -39.14 82.19 -1.57 -38.95 83.54 -2.28 2 0 17.56-999 ?-999 ?-999 ? O4 SO4 B 283 mPRO^C 25 -38.77 82.57 0.82 -37.82 82.39 0.59 -39.91 84.39 2.05 -40.88 84.66 2.74 -39.28 83.02 2.15 -38.02 83.09 3.01 3 0 17.56-999 ?-999 ?-999 ? K K C 288 mTYR^C 26 -39.40 85.21 1.15 -38.71 84.77 0.56 -40.91 86.88 -0.01 -40.92 86.31 -1.08 -39.80 86.63 1.02 -38.62 87.52 0.61 3 0 18.67-999 ?-999 ?-999 ? K K C 288 mSER^C 27 -41.84 87.76 0.35 -41.82 87.97 1.33 -42.40 89.83 -0.78 -42.12 90.56 0.16 -42.81 88.35 -0.57 -44.25 88.24 -0.08 2 0 17.42-999 ?-999 ?-999 ? K K C 288 mVAL^C 28 -42.32 90.22 -2.04 -42.57 89.51 -2.69 -43.11 92.50 -2.51 -44.08 92.24 -3.21 -41.92 91.57 -2.42 -41.15 91.57 -3.79 3 0 20.58-999 ?-999 ?-999 ? K K C 288 mTHR^C 29 -43.04 93.60 -1.79 -42.18 93.73 -1.30 -44.10 95.56 -2.91 -43.16 95.63 -3.69 -44.14 94.53 -1.76 -44.19 95.30 -0.45 2 0 19.27-999 ?-999 ?-999 ? O1 SO4 B 286 mTHR^C 30 -45.14 96.37 -2.98 -45.84 96.20 -2.29 -44.23 98.53 -3.74 -43.87 99.28 -4.66 -45.24 97.42 -4.01 -46.68 98.05 -4.17 2 0 20.45-999 ?-999 ?-999 ? O1 SO4 B 286 mGLU^C 31 -43.76 98.63 -2.50 -44.18 97.99 -1.85 -41.31 99.06 -2.31 -40.34 99.77 -2.02 -42.73 99.58 -2.13 -42.97 100.06 -0.69 2 0 19.15-999 ?-999 ?-999 ? O1 SO4 B 286 mGLY^C 32 -41.17 97.83 -2.81 -42.03 97.36 -3.01 -39.15 96.78 -1.80 -37.93 96.77 -1.75 -39.85 97.25 -3.06-999.99-999.99-999.99 1 0 21.40-999 ?-999 ?-999 ? O1 SO4 B 286 mTHR^C 33 -39.93 96.38 -0.81 -40.90 96.50 -1.01 -39.85 94.36 0.53 -40.66 93.90 -0.27 -39.42 95.81 0.45 -39.96 96.57 1.68 2 0 18.94-999 ?-999 ?-999 ? O1 SO4 B 286 mVAL^C 34 -39.24 93.63 1.47 -38.59 94.13 2.04 -40.19 91.93 2.99 -39.86 92.52 4.02 -39.53 92.23 1.64 -38.28 91.35 1.41 3 0 19.18-999 ?-999 ?-999 ? O1 SO4 B 286 mARG^C 35 -41.13 91.00 2.97 -41.31 90.65 2.05 -41.82 89.02 4.18 -41.91 88.38 3.13 -41.82 90.53 4.16 -43.25 91.00 4.14 2 0 17.13-999 ?-999 ?-999 ? O1 SO4 B 286 mVAL^C 36 -41.69 88.44 5.36 -41.50 89.09 6.10 -43.20 86.71 6.14 -43.46 86.97 7.34 -41.82 87.00 5.54 -40.67 86.41 6.37 3 0 17.51-999 ?-999 ?-999 ? K K C 288 mILE^C 37 -44.09 86.21 5.27 -43.71 86.03 4.36 -46.02 84.69 4.93 -45.52 84.30 3.88 -45.48 85.96 5.63 -46.40 87.16 5.24 3 0 14.10-999 ?-999 ?-999 ? K K C 288 mPRO^C 38 -47.05 84.04 5.51 -47.33 84.40 6.40 -48.40 83.30 3.59 -48.81 84.45 3.40 -47.70 82.91 4.88 -48.75 82.46 5.91 3 0 10.39-999 ?-999 ?-999 ? K K C 288 mVAL^C 39 -48.48 82.35 2.67 -48.17 81.46 3.00 -50.10 81.62 0.97 -50.92 81.32 1.80 -48.98 82.63 1.29 -47.82 82.65 0.23 3 0 8.84-999 ?-999 ?-999 ? K K C 288 mLEU^C 40 -50.08 81.03 -0.19 -49.25 81.20 -0.73 -50.97 78.71 -0.33 -49.90 78.29 0.12 -51.19 80.19 -0.63 -51.53 80.43 -2.13 3 0 6.18-999 ?-999 ?-999 ? K K C 288 mGLY^C 41 -52.00 77.95 -0.61 -52.79 78.46 -0.94 -52.51 76.04 0.89 -53.00 76.82 1.72 -52.01 76.51 -0.46-999.99-999.99-999.99 1 0 -4.55-999 ?-999 ?-999 ? K K C 288s mGLY^C 42 -52.40 74.75 1.11 -52.16 74.20 0.31 -54.06 74.15 2.89 -55.00 74.40 2.13 -52.61 74.20 2.43-999.99-999.99-999.99 1 0 -4.27-999 ?-999 ?-999 ? K K C 288s mILE^C 43 -54.19 73.71 4.14 -53.37 73.26 4.49 -55.11 75.09 5.80 -54.22 75.06 6.67 -55.39 73.86 4.94 -55.67 72.62 5.85 3 0 4.32-999 ?-999 ?-999 ? K K C 288 mTHR^C 44 -55.86 76.18 5.55 -56.53 76.03 4.82 -56.76 77.42 7.37 -57.93 77.43 7.10 -55.71 77.46 6.27 -55.89 78.67 5.34 2 0 -4.27-999 ?-999 ?-999 ? K K C 288s mTYR^C 45 -56.32 77.32 8.62 -55.34 77.50 8.72 -58.06 78.14 10.19 -59.12 77.94 10.78 -57.21 76.99 9.73 -56.40 76.42 10.90 3 0 -4.38-999 ?-999 ?-999 ? O2 SO4 B 285s mASN^C 46 -57.60 79.37 9.98 -56.80 79.41 9.38 -58.71 81.62 9.56 -58.99 82.76 9.95 -58.24 80.55 10.57 -57.31 81.16 11.63 2 0 5.05-999 ?-999 ?-999 ? O2 SO4 B 285 mVAL^C 47 -58.80 81.25 8.28 -58.47 80.32 8.09 -60.34 81.32 6.50 -60.02 80.24 5.97 -59.33 82.14 7.26 -58.24 82.68 6.26 3 0 6.79-999 ?-999 ?-999 ? CL CL C 285 mLYS^C 48 -61.54 81.85 6.39 -61.63 82.77 6.78 -63.48 82.04 4.88 -63.44 83.28 5.00 -62.63 81.11 5.76 -63.47 80.39 6.83 2 0 -3.64-999 ?-999 ?-999 ? CL CL C 285s mVAL^C 49 -64.23 81.43 3.97 -64.12 80.44 3.93 -66.03 83.02 4.05 -66.56 82.46 5.05 -65.11 82.22 3.11 -65.94 81.36 2.13 3 0 4.15-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 50 -66.20 84.31 3.73 -65.73 84.59 2.90 -66.20 86.12 5.43 -66.67 87.15 5.87 -67.02 85.20 4.55-999.99-999.99-999.99 1 0 7.70-999 ?-999 ?-999 ? CL CL C 285 mASP^C 51 -64.95 85.74 5.68 -64.74 84.81 5.39 -63.57 87.74 5.38 -63.64 87.57 4.14 -63.99 86.65 6.32 -62.74 85.89 6.77 2 0 8.72-999 ?-999 ?-999 ? CL CL C 285 mSER^C 52 -63.09 88.83 5.96 -63.20 88.85 6.96 -61.32 89.37 4.35 -60.62 88.47 4.77 -62.47 89.90 5.19 -61.96 90.99 6.11 2 0 11.69-999 ?-999 ?-999 ? CL CL C 285 mALA^C 53 -61.16 89.92 3.15 -61.89 90.56 2.93 -58.81 90.39 2.67 -57.70 90.11 2.21 -60.05 89.62 2.24 -60.43 90.02 0.76 2 0 11.86-999 ?-999 ?-999 ? CL CL C 285 mTYR^C 54 -59.03 91.40 3.52 -59.99 91.51 3.78 -57.70 92.08 5.53 -58.42 91.38 6.23 -57.98 92.27 4.04 -58.36 93.71 3.79 3 0 14.99-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 55 -56.63 92.70 5.98 -56.14 93.22 5.28 -55.61 91.31 7.88 -55.70 91.00 9.09 -56.21 92.63 7.39-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? O2 SO4 B 286 mTRP^C 56 -55.03 90.53 6.97 -55.20 90.83 6.03 -52.75 89.65 7.03 -52.43 90.29 6.02 -54.23 89.36 7.32 -54.67 88.15 6.52 3 0 13.52-999 ?-999 ?-999 ? K K C 288 mALA^C 57 -51.88 89.21 7.93 -52.30 88.86 8.77 -50.11 88.07 6.81 -49.69 87.00 7.27 -50.43 89.25 7.71 -49.69 89.14 9.00 2 0 13.32-999 ?-999 ?-999 ? O2 SO4 B 286 mGLY^C 58 -50.42 88.24 5.53 -50.74 89.16 5.30 -50.42 87.69 3.14 -50.76 88.84 2.93 -50.29 87.18 4.55-999.99-999.99-999.99 1 0 11.82-999 ?-999 ?-999 ? K K C 288 mASP^C 59 -50.14 86.82 2.17 -49.87 85.92 2.50 -50.97 86.08 0.02 -50.72 84.92 0.26 -50.22 87.20 0.76 -48.80 87.43 0.17 2 0 11.66-999 ?-999 ?-999 ? K K C 288 mHIS^C 60 -51.91 86.41 -0.85 -52.11 87.39 -0.91 -53.19 84.23 -0.80 -53.31 83.08 -1.28 -52.56 85.36 -1.65 -51.55 84.73 -2.59 3 0 9.67-999 ?-999 ?-999 ? K K C 288 mVAL^C 61 -53.55 84.55 0.43 -53.49 85.52 0.66 -55.32 82.97 0.83 -56.26 83.70 0.51 -54.00 83.53 1.35 -54.17 84.07 2.80 3 0 6.78-999 ?-999 ?-999 ? K K C 288 mGLU^C 62 -55.36 81.64 0.74 -54.52 81.20 1.04 -57.33 80.38 1.40 -56.79 79.61 2.23 -56.54 80.93 0.23 -56.10 79.80 -0.73 2 0 -4.36-999 ?-999 ?-999 ? K K C 288s mPRO^C 63 -58.62 80.77 1.49 -58.96 81.37 0.76 -59.69 78.82 2.53 -59.75 78.23 1.43 -59.44 80.30 2.59 -60.78 81.02 2.37 3 0 4.68-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 64 -59.83 78.22 3.70 -59.70 78.82 4.50 -59.08 75.89 3.21 -57.89 75.99 3.51 -60.13 76.82 3.81-999.99-999.99-999.99 1 0 -3.81-999 ?-999 ?-999 ? CL CL C 285s mVAL^C 65 -59.54 74.96 2.37 -60.50 75.10 2.14 -58.44 74.10 0.36 -59.34 74.26 -0.45 -58.72 73.87 1.85 -59.39 72.50 2.10 3 0 4.32-999 ?-999 ?-999 ? K K C 288 mSER^C 66 -57.15 74.17 0.06 -56.56 74.13 0.87 -56.41 72.88 -1.88 -55.80 72.02 -1.28 -56.63 74.28 -1.28 -55.34 75.06 -1.26 2 0 -4.38-999 ?-999 ?-999 ? K K C 288s mVAL^C 67 -56.95 72.68 -3.06 -57.37 73.50 -3.45 -56.21 71.53 -5.08 -56.60 72.32 -5.94 -56.94 71.39 -3.74 -58.40 70.83 -3.96 3 0 8.15-999 ?-999 ?-999 ? K K C 288 mMETC 68 -55.16 70.73 -5.26 -54.96 70.12 -4.50 -54.55 69.45 -7.21 -55.07 68.48 -6.68 -54.38 70.75 -6.46 -52.90 70.98 -6.13 2 0 10.64-999 ?-999 ?-999 ? K K C 288 mALA^C 69 -54.01 69.41 -8.42 -53.55 70.25 -8.70 -53.11 67.15 -8.79 -52.08 67.47 -8.24 -54.12 68.20 -9.26 -53.95 68.49 -10.77 2 0 10.40-999 ?-999 ?-999 ? O4 SO4 C 283 mARG^C 70 -53.40 65.89 -9.10 -54.30 65.77 -9.50 -51.22 64.89 -9.76 -50.16 64.37 -9.43 -52.45 64.78 -8.87 -53.13 63.43 -9.13 2 0 7.62-999 ?-999 ?-999 ? O3 SO4 C 283 mARG^C 71 -51.37 65.56 -10.89 -52.29 65.90 -11.03 -50.62 66.83 -12.82 -51.80 67.18 -12.95 -50.25 65.75 -11.84 -49.97 64.44 -12.61 2 0 5.28-999 ?-999 ?-999 ? O4 SO4 C 283 mLYS^C 72 -49.63 67.33 -13.55 -48.78 66.80 -13.46 -50.87 68.36 -15.44 -51.64 69.25 -15.65 -49.79 68.52 -14.39 -48.44 68.88 -15.02 2 0 7.22-999 ?-999 ?-999 ? O4 SO4 C 283 mGLU^C 73 -50.95 67.18 -16.04 -50.26 66.54 -15.70 -53.40 67.01 -16.64 -54.32 67.19 -17.46 -51.94 66.85 -17.08 -51.73 65.39 -17.52 2 0 8.00-999 ?-999 ?-999 ? O4 SO4 C 283 mGLU^C 74 -53.59 66.90 -15.33 -52.74 66.81 -14.82 -55.33 68.31 -14.20 -56.42 68.45 -13.68 -54.93 66.93 -14.71 -54.99 65.91 -13.56 2 0 9.61-999 ?-999 ?-999 ? O4 SO4 C 283 mGLU^C 75 -54.46 69.30 -14.38 -53.62 69.03 -14.85 -55.83 71.37 -14.72 -56.70 72.00 -14.16 -54.73 70.67 -13.91 -53.45 71.49 -13.94 2 0 11.75-999 ?-999 ?-999 ? O4 SO4 C 283 mILE^C 76 -55.81 71.24 -16.04 -55.06 70.66 -16.39 -58.21 71.50 -16.51 -59.00 72.37 -16.23 -56.79 71.90 -16.90 -56.47 71.72 -18.42 3 0 14.50-999 ?-999 ?-999 ? O4 SO4 C 283 mPRO^C 77 -58.55 70.18 -16.48 -57.83 69.52 -16.72 -60.29 70.18 -14.68 -61.40 70.60 -14.44 -59.92 69.81 -16.12 -59.95 68.29 -16.36 3 0 13.44-999 ?-999 ?-999 ? K K E 287 mLEU^C 78 -59.35 70.06 -13.75 -58.51 69.64 -14.08 -60.03 71.97 -12.33 -61.00 72.31 -11.73 -59.57 70.53 -12.36 -58.27 70.43 -11.52 3 0 15.19-999 ?-999 ?-999 ? K K E 287 mMETC 79 -59.27 72.82 -12.99 -58.53 72.36 -13.47 -60.67 74.69 -13.85 -61.27 75.70 -13.58 -59.51 74.27 -12.99 -58.24 75.00 -13.47 2 0 15.72-999 ?-999 ?-999 ? K K C 288 mTHR^C 80 -60.96 73.94 -14.92 -60.39 73.12 -15.01 -63.39 73.83 -15.42 -64.33 74.59 -15.42 -62.01 74.31 -15.87 -61.72 73.76 -17.23 2 0 16.69-999 ?-999 ?-999 ? K K E 287 mLEU^C 81 -63.50 72.59 -14.96 -62.63 72.11 -14.84 -65.36 72.34 -13.30 -66.55 72.30 -13.09 -64.81 72.02 -14.68 -64.79 70.50 -14.86 3 0 14.08-999 ?-999 ?-999 ? K K E 287 mSER^C 82 -64.48 72.63 -12.35 -63.52 72.62 -12.66 -65.62 74.30 -10.95 -65.08 75.34 -11.36 -64.91 72.95 -10.99 -63.73 72.95 -10.00 2 0 15.59-999 ?-999 ?-999 ? CL CL C 285 mCYH^C 83 -66.83 74.28 -10.43 -67.12 73.38 -10.10 -67.92 75.79 -8.93 -68.05 74.89 -8.12 -67.65 75.48 -10.37 -68.94 75.26 -11.14 2 0 14.80-999 ?-999 ?-999 ? CL CL C 285 mILE^C 84 -68.04 77.08 -8.64 -67.90 77.68 -9.42 -69.68 77.00 -6.86 -70.69 77.07 -7.57 -68.32 77.56 -7.29 -68.25 79.13 -7.18 3 0 11.87-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 85 -69.67 76.45 -5.66 -68.79 76.50 -5.19 -70.95 74.32 -5.32 -71.83 73.69 -4.76 -70.83 75.83 -5.06-999.99-999.99-999.99 1 0 11.54-999 ?-999 ?-999 ? CL CL C 285 mASN^C 86 -70.07 73.77 -6.17 -69.43 74.41 -6.59 -69.77 71.58 -5.15 -68.95 72.01 -4.34 -70.09 72.34 -6.43 -69.07 71.93 -7.50 2 0 13.36-999 ?-999 ?-999 ? CL CL C 285 mGLU^C 87 -70.36 70.41 -5.02 -70.99 70.21 -5.77 -68.73 68.86 -3.96 -68.23 68.49 -5.04 -70.10 69.51 -3.89 -71.17 68.41 -3.83 2 0 13.29-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 88 -68.10 68.78 -2.80 -68.62 69.13 -2.03 -66.81 67.16 -1.58 -67.39 67.41 -0.52 -66.77 68.21 -2.69 -65.71 69.31 -2.39 3 0 12.35-999 ?-999 ?-999 ? CL CL C 285 mILE^C 89 -66.20 66.00 -1.84 -65.80 65.95 -2.75 -64.70 64.45 -0.64 -63.91 64.27 -1.58 -66.14 64.89 -0.89 -66.98 63.68 -1.32 3 0 12.26-999 ?-999 ?-999 ? O2 SO4 C 284 mVAL^C 90 -64.38 64.32 0.64 -65.11 64.60 1.27 -63.08 62.29 0.90 -63.96 61.60 1.40 -63.10 63.82 1.10 -62.83 64.21 2.59 3 0 9.01-999 ?-999 ?-999 ? O4 SO4 C 284 mMETC 91 -62.09 61.78 0.17 -61.37 62.45 -0.04 -61.03 59.53 0.40 -61.00 58.34 0.21 -62.08 60.38 -0.28 -61.95 60.26 -1.81 2 0 6.35-999 ?-999 ?-999 ? O2 SO4 C 284 mSER^C 92 -60.16 60.13 1.19 -60.24 61.13 1.20 -58.87 60.16 3.26 -59.29 61.30 3.42 -59.18 59.39 1.98 -57.89 59.18 1.21 2 0 -3.62-999 ?-999 ?-999 ? O2 SO4 C 284s mGLY^C 93 -58.12 59.53 4.14 -57.91 58.58 3.89 -58.68 60.11 6.45 -59.69 59.45 6.32 -57.64 60.15 5.34-999.99-999.99-999.99 1 0 -3.61-999 ?-999 ?-999 ? O4 SO4 C 284s mASP^C 94 -58.42 60.83 7.53 -57.61 61.41 7.44 -60.64 61.39 8.59 -61.52 61.15 9.42 -59.27 60.75 8.73 -58.53 61.39 9.92 2 0 5.68-999 ?-999 ?-999 ? O4 SO4 C 284 mALA^C 95 -60.80 62.27 7.61 -59.98 62.38 7.04 -62.79 62.43 6.18 -63.68 63.06 5.61 -62.07 62.98 7.41 -61.82 64.49 7.27 2 0 7.53-999 ?-999 ?-999 ? O4 SO4 C 284 mLYS^C 96 -62.41 61.22 5.80 -61.65 60.86 6.34 -64.57 60.56 4.83 -65.12 60.14 5.83 -63.05 60.51 4.71 -62.60 59.06 4.73 2 0 5.68-999 ?-999 ?-999 ? O4 SO4 C 284 mGLY^C 97 -65.24 61.03 3.79 -64.64 61.35 3.05 -67.30 62.42 4.07 -68.46 62.68 3.87 -66.72 61.06 3.74-999.99-999.99-999.99 1 0 9.08-999 ?-999 ?-999 ? O4 SO4 C 284 mSER^C 98 -66.46 63.30 4.59 -65.56 62.93 4.80 -67.16 65.44 3.53 -66.51 65.26 2.50 -66.84 64.69 4.82 -65.74 65.39 5.60 2 0 11.30-999 ?-999 ?-999 ? O4 SO4 C 284 mARG^C 99 -68.16 66.30 3.60 -68.56 66.40 4.51 -68.48 68.53 2.58 -68.74 69.07 3.64 -68.59 67.03 2.41 -70.01 66.65 2.07 2 0 12.46-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 100 -68.04 69.17 1.51 -67.85 68.56 0.74 -68.32 71.18 0.15 -68.94 70.46 -0.65 -67.85 70.62 1.47-999.99-999.99-999.99 1 0 9.09-999 ?-999 ?-999 ? CL CL C 285 mPHE^C 101 -68.08 72.48 -0.06 -67.66 72.94 0.73 -67.24 74.02 -1.85 -66.48 74.64 -1.08 -68.39 73.16 -1.32 -69.69 73.96 -1.23 3 0 8.60-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 102 -67.12 74.07 -3.17 -67.78 73.48 -3.64 -66.49 76.36 -3.64 -67.59 76.78 -3.95 -66.13 74.90 -3.85 -66.14 74.66 -5.36 3 0 8.57-999 ?-999 ?-999 ? CL CL C 285 mTHR^C 103 -65.55 77.13 -3.09 -64.72 76.63 -2.87 -65.07 79.38 -3.94 -65.37 80.53 -4.12 -65.72 78.56 -2.85 -65.05 78.95 -1.52 2 0 6.75-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 104 -64.16 78.77 -4.67 -64.07 77.79 -4.49 -62.26 78.67 -6.28 -62.17 77.48 -6.05 -63.37 79.49 -5.66-999.99-999.99-999.99 1 0 9.29-999 ?-999 ?-999 ? CL CL C 285 mLYS^C 105 -61.47 79.33 -7.10 -61.73 80.28 -7.27 -59.34 79.81 -8.10 -59.75 80.94 -8.40 -60.32 78.72 -7.70 -60.70 77.82 -8.90 2 0 10.87-999 ?-999 ?-999 ? K K C 288 mHIS^C 106 -58.06 79.44 -8.10 -57.93 78.46 -7.99 -55.96 79.80 -9.29 -55.41 78.71 -9.15 -56.96 80.34 -8.26 -56.30 80.56 -6.90 3 0 10.87-999 ?-999 ?-999 ? K K C 288 mGLY^C 107 -55.78 80.54 -10.36 -56.30 81.39 -10.35 -53.43 80.36 -11.16 -53.08 81.01 -10.18 -54.90 80.11 -11.45-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? K K C 288 mGLY^C 108 -52.56 79.80 -11.99 -52.99 79.36 -12.79 -50.69 78.54 -11.07 -50.33 77.55 -11.73 -51.11 79.83 -11.76-999.99-999.99-999.99 1 0 14.82-999 ?-999 ?-999 ? K K C 288 mVAL^C 109 -50.78 78.53 -9.75 -50.99 79.43 -9.35 -51.71 76.30 -9.21 -51.56 75.10 -8.95 -50.59 77.29 -8.96 -50.51 77.55 -7.42 3 0 12.16-999 ?-999 ?-999 ? K K C 288 mASN^C 110 -52.86 76.82 -9.66 -52.85 77.82 -9.67 -54.64 75.21 -8.91 -54.66 73.99 -8.89 -54.01 76.01 -10.08 -53.66 75.13 -11.29 2 0 12.28-999 ?-999 ?-999 ? K K C 288 mHIS^C 111 -55.21 75.97 -7.98 -55.10 76.96 -8.13 -57.39 75.68 -6.91 -57.82 76.73 -7.34 -55.90 75.44 -6.83 -55.41 76.07 -5.55 3 0 9.00-999 ?-999 ?-999 ? K K C 288 mVAL^C 112 -58.16 74.67 -6.51 -57.67 73.81 -6.39 -59.73 74.88 -4.75 -59.04 74.18 -4.02 -59.59 74.81 -6.27 -60.42 73.63 -6.87 3 0 9.39-999 ?-999 ?-999 ? K K C 288 mLEU^C 113 -60.55 75.82 -4.30 -61.10 76.25 -5.03 -61.96 75.70 -2.34 -63.02 75.87 -2.95 -60.65 76.19 -2.90 -60.58 77.71 -2.78 3 0 6.98-999 ?-999 ?-999 ? K K C 288 mVAL^C 114 -61.91 75.11 -1.16 -61.03 75.21 -0.68 -63.35 74.73 0.85 -62.51 74.82 1.72 -63.02 74.37 -0.61 -62.76 72.85 -0.75 3 0 5.82-999 ?-999 ?-999 ? CL CL C 285 mHIS^C 115 -64.65 74.91 1.10 -65.23 74.93 0.28 -65.73 73.75 2.98 -66.70 73.22 2.42 -65.16 75.07 2.44 -66.25 76.13 2.53 3 0 -3.83-999 ?-999 ?-999 ? CL CL C 285s mPHE^C 116 -65.11 73.26 4.05 -64.20 73.65 4.21 -66.08 72.90 6.22 -65.57 73.94 6.57 -65.70 72.25 4.91 -64.77 71.07 5.18 3 0 6.62-999 ?-999 ?-999 ? CL CL C 285 mGLU^C 117 -66.96 72.26 6.95 -67.38 71.48 6.49 -66.03 72.58 9.26 -65.13 71.76 9.06 -67.26 72.69 8.34 -68.52 71.99 8.89 2 0 8.28-999 ?-999 ?-999 ? CL CL C 285 mGLU^C 118 -65.99 73.46 10.25 -66.85 73.94 10.41 -64.19 72.45 11.70 -62.96 72.29 11.79 -64.78 73.70 11.03 -65.10 74.76 12.08 2 0 7.57-999 ?-999 ?-999 ? O3 SO4 B 285 mGLU^C 119 -65.07 71.58 12.17 -66.02 71.85 12.04 -63.86 69.38 11.90 -63.02 68.62 12.38 -64.65 70.33 12.82 -65.85 69.56 13.39 2 0 8.17-999 ?-999 ?-999 ? O3 SO4 B 285 mVAL^C 120 -64.14 69.43 10.60 -64.87 70.08 10.37 -61.94 69.01 9.48 -61.07 68.14 9.33 -63.43 68.61 9.63 -64.09 68.71 8.26 3 0 9.29-999 ?-999 ?-999 ? O3 SO4 B 285 mLEU^C 121 -61.67 70.31 9.55 -62.43 70.86 9.89 -59.20 70.26 9.94 -58.11 70.02 9.40 -60.37 70.85 9.16 -60.38 72.38 9.30 3 0 6.58-999 ?-999 ?-999 ? O3 SO4 B 285 mGLY^C 122 -59.46 69.99 11.21 -60.39 70.20 11.49 -58.16 67.97 11.85 -57.24 67.44 12.41 -58.46 69.43 12.11-999.99-999.99-999.99 1 0 5.59-999 ?-999 ?-999 ? O3 SO4 B 285 mLYS^C 123 -58.97 67.31 11.02 -59.71 67.88 10.66 -58.06 65.70 9.34 -57.68 64.62 8.97 -58.77 65.88 10.70 -60.13 65.15 10.66 2 0 9.41-999 ?-999 ?-999 ? O3 SO4 B 285 mLEU^C 124 -57.93 66.78 8.61 -58.23 67.62 9.07 -55.90 66.76 7.24 -55.21 67.24 8.16 -57.41 66.75 7.26 -57.91 67.96 6.47 3 0 10.33-999 ?-999 ?-999 ? O3 SO4 B 285 mMETC 125 -55.39 66.25 6.13 -56.07 65.96 5.45 -53.65 66.45 4.49 -54.34 66.03 3.59 -53.97 66.13 5.93 -53.51 64.71 6.31 2 0 10.00-999 ?-999 ?-999 ? O1 SO4 C 284 mVAL^C 126 -52.59 67.23 4.28 -52.18 67.59 5.11 -51.88 66.17 2.22 -51.30 65.26 2.78 -52.10 67.51 2.92 -50.80 68.31 2.94 3 0 10.24-999 ?-999 ?-999 ? K K C 288 mGLY^C 127 -52.37 66.06 1.00 -52.80 66.90 0.65 -53.53 63.95 0.30 -53.64 62.97 -0.43 -52.27 64.81 0.26-999.99-999.99-999.99 1 0 9.75-999 ?-999 ?-999 ? O1 SO4 C 284 mASP^C 128 -54.50 64.32 1.15 -54.30 65.13 1.70 -56.50 63.78 -0.10 -56.51 64.86 -0.66 -55.74 63.58 1.23 -56.63 63.97 2.41 2 0 7.29-999 ?-999 ?-999 ? O1 SO4 C 284 mLYS^C 129 -57.10 62.71 -0.59 -57.04 61.92 0.02 -59.14 63.39 -1.83 -59.88 63.34 -0.83 -57.79 62.68 -1.87 -58.03 61.24 -2.30 2 0 8.15-999 ?-999 ?-999 ? O2 SO4 C 284 mILE^C 130 -59.43 64.08 -2.92 -58.80 63.94 -3.68 -61.31 64.73 -4.29 -60.74 64.70 -5.36 -60.56 64.96 -2.99 -60.12 66.43 -2.95 3 0 10.82-999 ?-999 ?-999 ? O2 SO4 C 284 mLEU^C 131 -62.62 64.58 -4.16 -62.92 64.56 -3.21 -64.42 65.71 -5.38 -65.16 66.04 -4.43 -63.51 64.46 -5.30 -64.37 63.20 -5.14 3 0 12.62-999 ?-999 ?-999 ? O2 SO4 C 284 mILE^C 132 -64.34 66.39 -6.51 -63.59 66.12 -7.12 -66.26 66.87 -7.83 -65.89 66.34 -8.87 -65.25 67.43 -6.84 -64.51 68.60 -7.46 3 0 14.40-999 ?-999 ?-999 ? K K E 287 mLYS^C 133 -67.55 66.97 -7.50 -67.73 67.34 -6.59 -68.91 67.80 -9.29 -69.77 68.61 -8.96 -68.58 66.58 -8.43 -69.79 66.01 -7.67 2 0 12.64-999 ?-999 ?-999 ? K K E 287 mALA^C 134 -68.17 67.91 -10.39 -67.63 67.10 -10.60 -69.40 69.25 -12.05 -69.82 68.32 -12.71 -68.15 69.12 -11.20 -66.91 69.19 -12.06 2 0 12.67-999 ?-999 ?-999 ? K K E 287 mTRP^C 135 -69.96 70.45 -12.07 -69.44 71.17 -11.61 -71.47 72.18 -12.81 -71.45 72.90 -11.79 -71.25 70.68 -12.70 -72.36 70.03 -11.85 3 0 13.96-999 ?-999 ?-999 ? K K E 287 mGLY^C 136 -71.68 72.63 -14.05 -71.56 71.95 -14.77 -71.55 74.57 -15.62 -72.15 75.46 -16.18 -72.06 74.00 -14.31-999.99-999.99-999.99 1 0 16.73-999 ?-999 ?-999 ? K K E 287 mGLN^C 137 -70.41 74.09 -16.10 -69.97 73.40 -15.53 -70.80 74.08 -18.50 -71.17 72.90 -18.56 -69.89 74.60 -17.37 -68.45 74.19 -17.59 2 0 16.37-999 ?-999 ?-999 ? K K E 287 mGLY^C 138 -71.18 75.00 -19.36 -70.72 75.88 -19.20 -73.48 75.44 -20.13 -74.33 75.53 -21.00 -72.15 74.77 -20.44-999.99-999.99-999.99 1 0 16.11-999 ?-999 ?-999 ? CL CL C 286 mLEU^C 139 -73.63 75.93 -18.90 -72.82 75.79 -18.32 -75.19 77.77 -19.34 -74.32 78.60 -19.66 -74.85 76.61 -18.43 -74.70 77.13 -16.99 3 0 14.11-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 140 -76.44 77.82 -19.78 -76.98 77.01 -19.53 -78.28 79.50 -19.97 -79.08 78.79 -19.40 -76.97 78.95 -20.55 -77.20 78.56 -22.01 2 0 10.63-999 ?-999 ?-999 ? CL CL C 286 mLEU^C 141 -78.46 80.81 -20.14 -77.63 81.28 -20.44 -80.43 81.51 -21.22 -79.99 82.18 -22.16 -79.73 81.50 -19.90 -79.50 82.95 -19.45 3 0 8.32-999 ?-999 ?-999 ? CL CL C 286 mLEU^C 142 -81.49 80.72 -21.32 -81.75 80.31 -20.44 -82.93 81.74 -23.11 -83.08 81.93 -24.30 -82.18 80.50 -22.59 -83.12 79.29 -22.48 3 0 8.68-999 ?-999 ?-999 ? CL CL C 286 mASP^C 143 -83.33 82.60 -22.19 -83.16 82.31 -21.25 -83.00 85.02 -22.66 -83.37 86.12 -23.01 -83.98 83.86 -22.55 -85.07 84.20 -21.55 2 0 6.73-999 ?-999 ?-999 ? CL CL C 286 mHIS^C 144 -81.74 84.79 -22.35 -81.54 83.84 -22.11 -79.47 85.40 -23.08 -78.41 85.35 -22.46 -80.74 85.87 -22.40 -80.42 86.38 -21.01 3 0 -3.52-999 ?-999 ?-999 ? CL CL C 286s mPRO^C 145 -79.58 85.09 -24.38 -80.44 85.34 -24.82 -77.21 85.22 -25.13 -76.17 84.61 -25.27 -78.51 84.44 -25.09 -79.07 84.26 -26.51 3 0 -4.34-999 ?-999 ?-999 ? CL CL C 286s mASP^C 146 -77.27 86.53 -24.96 -78.20 86.87 -24.82 -75.47 87.62 -23.58 -74.47 88.33 -23.44 -76.07 87.38 -24.98 -76.38 88.73 -25.67 2 0 -3.70-999 ?-999 ?-999 ? CL CL C 286s mVAL^C 147 -76.09 87.07 -22.56 -76.96 86.63 -22.78 -74.95 85.74 -20.97 -75.68 84.78 -20.92 -75.53 87.12 -21.22 -76.60 87.45 -20.17 3 0 5.22-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 148 -73.61 85.67 -20.84 -73.15 86.55 -20.89 -72.72 84.14 -19.16 -72.44 85.04 -18.38 -72.92 84.39 -20.64 -71.54 84.37 -21.29 2 0 8.61-999 ?-999 ?-999 ? CL CL C 286 mVAL^C 149 -72.87 82.89 -18.78 -73.15 82.27 -19.51 -71.63 81.35 -17.38 -71.40 80.65 -18.38 -72.63 82.47 -17.40 -73.94 82.13 -16.64 3 0 11.48-999 ?-999 ?-999 ? CL CL C 286 mMETC 150 -70.97 81.21 -16.25 -71.30 81.80 -15.51 -69.45 80.08 -14.69 -69.80 80.89 -13.85 -69.86 80.24 -16.14 -68.64 80.76 -16.90 2 0 15.12-999 ?-999 ?-999 ? CL CL C 286 mASN^C 151 -68.69 79.02 -14.43 -68.66 78.37 -15.20 -68.86 78.77 -11.91 -68.40 78.93 -10.78 -67.97 78.84 -13.14 -66.92 79.96 -12.90 2 0 17.27-999 ?-999 ?-999 ? CL CL C 285 mILE^C 152 -70.14 78.49 -12.13 -70.34 78.22 -13.07 -72.04 77.36 -11.12 -72.59 77.03 -12.18 -71.13 78.57 -11.06 -71.98 79.91 -11.10 3 0 16.45-999 ?-999 ?-999 ? CL CL C 285 mASP^C 153 -72.13 76.69 -9.97 -71.48 76.99 -9.28 -74.51 76.16 -9.98 -74.88 77.15 -9.37 -73.10 75.62 -9.74 -72.98 75.13 -8.29 2 0 16.57-999 ?-999 ?-999 ? CL CL C 285 mPRO^C 154 -75.29 75.52 -10.86 -74.89 74.69 -11.28 -77.57 76.19 -9.97 -78.34 77.13 -9.92 -76.63 76.05 -11.17 -77.18 75.07 -12.21 3 0 18.36-999 ?-999 ?-999 ? CL CL C 286 mASP^C 155 -77.50 75.30 -9.00 -76.88 74.53 -9.18 -77.82 76.69 -6.95 -78.61 77.40 -6.39 -78.29 75.48 -7.77 -78.25 74.24 -6.88 2 0 18.77-999 ?-999 ?-999 ? CL CL C 285 mLEU^C 156 -76.52 76.90 -6.87 -75.96 76.19 -7.30 -76.38 79.37 -6.94 -76.74 80.38 -6.32 -75.99 78.08 -6.20 -74.48 78.00 -6.08 3 0 15.78-999 ?-999 ?-999 ? CL CL C 285 mPHE^C 157 -76.34 79.30 -8.27 -76.02 78.41 -8.60 -78.11 80.96 -8.81 -78.33 82.16 -8.79 -76.73 80.41 -9.15 -76.71 79.97 -10.63 3 0 17.41-999 ?-999 ?-999 ? CL CL C 286 mGLU^C 158 -79.04 80.05 -8.52 -78.70 79.11 -8.57 -80.59 81.13 -6.83 -81.64 81.69 -6.57 -80.42 80.40 -8.19 -81.32 79.15 -8.20 2 0 18.07-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 159 -79.56 81.12 -5.99 -78.74 80.67 -6.35 -78.99 83.10 -4.52 -78.95 83.67 -3.44 -79.67 81.73 -4.65 -79.09 80.81 -3.59 2 0 18.35-999 ?-999 ?-999 ? CL CL C 285 mLEU^C 160 -78.49 83.64 -5.62 -78.68 83.12 -6.45 -78.61 86.16 -5.64 -78.12 87.27 -5.75 -77.73 84.90 -5.57 -76.67 84.92 -6.68 3 0 18.04-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 161 -79.92 85.98 -5.60 -80.20 85.02 -5.56 -80.91 87.81 -6.97 -81.32 88.94 -7.06 -80.85 87.13 -5.61-999.99-999.99-999.99 1 0 18.76-999 ?-999 ?-999 ? CL CL C 286 mILE^C 162 -80.53 87.10 -8.02 -80.22 86.17 -7.79 -81.96 87.63 -9.88 -82.71 86.66 -9.66 -80.54 87.63 -9.37 -79.63 86.83 -10.32 3 0 14.97-999 ?-999 ?-999 ? CL CL C 286 mGLN^C 163 -82.36 88.73 -10.51 -81.65 89.43 -10.63 -83.79 89.57 -12.31 -83.04 90.49 -12.58 -83.72 88.87 -10.98 -84.57 89.64 -9.97 2 0 13.94-999 ?-999 ?-999 ? CL CL C 286 mGLU^C 164 -84.71 89.13 -13.15 -85.10 88.24 -12.89 -86.04 90.98 -13.85 -87.11 90.72 -13.32 -85.12 89.88 -14.32 -85.81 88.98 -15.33 2 0 11.50-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 165 -85.60 92.22 -14.02 -84.72 92.29 -14.50 -86.08 94.58 -14.44 -84.97 94.84 -14.84 -86.34 93.36 -13.53 -85.96 93.60 -12.06 2 0 13.60-999 ?-999 ?-999 ? CL CL C 286 mASN^C 166 -87.15 95.28 -14.79 -87.98 94.97 -14.32 -86.22 96.21 -17.00 -85.45 97.12 -17.37 -87.14 96.40 -15.76 -86.81 97.70 -15.03 2 0 13.85-999 ?-999 ?-999 ? CL CL C 286 mGLY^C 167 -86.32 95.03 -17.62 -86.95 94.40 -17.18 -84.08 94.49 -18.66 -83.28 94.70 -19.58 -85.58 94.71 -18.84-999.99-999.99-999.99 1 0 10.20-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 168 -83.69 94.04 -17.48 -84.43 93.88 -16.82 -82.19 92.74 -16.16 -83.12 92.51 -15.38 -82.30 93.82 -17.21 -81.61 95.10 -16.74 2 0 9.23-999 ?-999 ?-999 ? CL CL C 286 mILE^C 169 -81.09 92.02 -16.21 -80.49 92.21 -16.99 -80.18 91.84 -14.07 -79.08 92.38 -14.18 -80.79 91.05 -15.19 -79.84 89.97 -15.67 3 0 9.49-999 ?-999 ?-999 ? CL CL C 286 mHIS^C 170 -80.93 91.95 -13.00 -81.82 91.50 -13.07 -79.65 91.76 -10.95 -80.07 90.66 -10.65 -80.45 92.68 -11.84 -81.55 93.33 -11.02 3 0 13.12-999 ?-999 ?-999 ? CL CL C 286 mVAL^C 171 -78.49 92.22 -10.53 -78.32 93.17 -10.79 -77.06 92.10 -8.48 -76.38 93.11 -8.59 -77.56 91.38 -9.75 -76.28 90.98 -10.58 3 0 14.91-999 ?-999 ?-999 ? CL CL C 286 mPRO^C 172 -77.38 91.56 -7.28 -77.96 90.75 -7.26 -75.32 92.06 -5.99 -74.79 90.94 -6.13 -76.83 92.23 -6.09 -77.52 91.52 -4.90 3 0 18.73-999 ?-999 ?-999 ? CL CL C 286 mVAL^C 173 -74.64 93.17 -5.78 -75.23 93.99 -5.75 -72.82 94.05 -4.42 -73.58 94.93 -4.02 -73.19 93.20 -5.60 -72.44 93.74 -6.83 3 0 18.12-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 174 -71.65 93.79 -3.83 -71.17 92.99 -4.19 -70.39 95.87 -3.27 -70.32 96.91 -2.61 -71.15 94.65 -2.74 -70.24 93.89 -1.69 3 0 18.13-999 ?-999 ?-999 ? CL CL C 287 mALA^C 175 -69.83 95.74 -4.47 -70.02 94.86 -4.91 -68.99 96.64 -6.60 -69.06 95.52 -7.15 -69.01 96.79 -5.08 -67.60 96.71 -4.55 2 0 14.39-999 ?-999 ?-999 ? CL CL C 287 mLYS^C 176 -68.84 97.79 -7.24 -68.89 98.58 -6.63 -67.21 98.42 -8.89 -66.86 99.53 -8.44 -68.63 97.91 -8.69 -69.59 98.92 -9.34 2 0 11.13-999 ?-999 ?-999 ? CL CL C 287 mILE^C 177 -66.41 97.60 -9.56 -66.88 96.84 -10.01 -64.60 98.28 -11.03 -65.01 97.64 -11.99 -64.96 97.80 -9.64 -64.24 96.49 -9.32 3 0 8.57-999 ?-999 ?-999 ? CL CL C 287 mPRO^C 178 -63.86 99.42 -11.14 -63.60 99.87 -10.28 -62.47 99.02 -13.13 -61.67 98.40 -12.46 -63.49 99.93 -12.46 -62.92 101.32 -12.19 3 0 4.74-999 ?-999 ?-999 ? CL CL C 287 mALA^C 179 -62.53 98.96 -14.45 -63.26 99.53 -14.83 -60.14 98.36 -14.85 -59.36 97.42 -14.75 -61.62 98.14 -15.24 -61.85 98.37 -16.75 2 0 4.29-999 ?-999 ?-999 ? CL CL C 287 mHIS^C 180 -59.76 99.61 -14.59 -60.50 100.29 -14.65 -57.85 99.40 -12.89 -56.64 99.43 -12.64 -58.36 99.93 -14.24 -58.10 101.44 -14.31 3 0 -4.39-999 ?-999 ?-999 ? CL CL C 287s mMETC 181 -58.76 98.88 -12.06 -59.70 98.99 -12.39 -58.08 96.72 -10.97 -57.67 96.07 -10.00 -58.40 98.21 -10.80 -59.49 98.36 -9.74 2 0 7.39-999 ?-999 ?-999 ? CL CL C 287 mMETC 182 -58.30 96.19 -12.18 -58.66 96.84 -12.84 -56.64 94.60 -13.03 -56.24 95.33 -13.93 -58.03 94.76 -12.48 -59.02 94.19 -13.48 2 0 9.10-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 183 -55.90 93.63 -12.47 -56.43 93.07 -11.83 -54.19 91.96 -13.15 -54.70 91.45 -14.15 -54.48 93.41 -12.76-999.99-999.99-999.99 1 0 11.86-999 ?-999 ?-999 ? CL CL C 287 mSER^C 184 -53.35 91.32 -12.34 -53.12 91.84 -11.52 -53.93 89.02 -13.06 -54.96 88.94 -12.40 -52.82 89.98 -12.62 -52.10 89.42 -11.38 2 0 15.52-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 185 -53.70 88.33 -14.17 -52.82 88.55 -14.60 -55.31 87.80 -16.00 -55.79 86.99 -16.78 -54.63 87.33 -14.71-999.99-999.99-999.99 1 0 16.59-999 ?-999 ?-999 ? CL CL C 287 mILE^C 186 -55.33 89.11 -16.26 -55.01 89.69 -15.51 -55.01 88.91 -18.70 -53.79 88.79 -18.64 -55.80 89.60 -17.57 -55.71 91.15 -17.76 3 0 14.07-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 187 -55.71 88.41 -19.71 -56.70 88.52 -19.61 -54.93 86.25 -20.71 -54.44 85.60 -21.66 -55.08 87.76 -20.84-999.99-999.99-999.99 1 0 16.66-999 ?-999 ?-999 ? CL CL C 287 mALA^C 188 -55.37 85.69 -19.57 -55.62 86.34 -18.85 -56.33 83.73 -20.57 -57.23 84.44 -20.98 -55.45 84.22 -19.42 -56.05 83.85 -18.07 2 0 19.42-999 ?-999 ?-999 ? CL CL C 287 mSER^C 189 -56.03 82.53 -21.07 -55.28 82.09 -20.58 -58.24 81.84 -22.07 -59.00 82.12 -23.01 -56.73 81.93 -22.22 -56.17 80.52 -22.45 2 0 21.88-999 ?-999 ?-999 ? CL CL C 287 mSER^C 190 -58.68 81.48 -20.87 -57.95 81.38 -20.20 -60.47 81.70 -19.19 -59.85 81.31 -18.20 -60.09 81.24 -20.58 -60.42 79.75 -20.70 2 0 21.09-999 ?-999 ?-999 ? CL CL C 286 mSER^C 191 -61.53 82.50 -19.14 -61.81 82.82 -20.05 -62.82 81.71 -17.13 -63.22 81.86 -15.98 -62.20 82.89 -17.88 -63.30 83.90 -18.17 2 0 19.31-999 ?-999 ?-999 ? CL CL C 286 mALA^C 192 -62.96 80.57 -17.81 -62.68 80.65 -18.77 -62.44 78.67 -16.31 -62.78 77.78 -15.55 -63.46 79.34 -17.21 -63.85 78.35 -18.30 2 0 19.82-999 ?-999 ?-999 ? CL CL C 286 mSER^C 193 -61.18 79.07 -16.39 -61.03 79.91 -16.90 -59.19 79.04 -14.84 -58.19 78.52 -14.39 -60.13 78.28 -15.76 -59.35 77.51 -16.83 2 0 18.35-999 ?-999 ?-999 ? K K C 288 mTHR^C 194 -59.56 80.26 -14.51 -60.40 80.58 -14.94 -59.54 82.19 -12.97 -60.66 82.53 -13.37 -58.77 81.06 -13.59 -57.54 81.66 -14.29 2 0 16.41-999 ?-999 ?-999 ? K K C 288 mASP^C 195 -58.92 82.79 -11.96 -58.12 82.29 -11.63 -58.47 85.16 -11.99 -57.49 84.87 -12.70 -59.35 84.06 -11.41 -59.22 84.08 -9.89 2 0 15.58-999 ?-999 ?-999 ? K K C 288 mTYR^C 196 -58.85 86.40 -11.73 -59.80 86.50 -11.44 -58.09 88.53 -10.73 -59.11 88.56 -10.04 -57.92 87.52 -11.86 -57.93 88.14 -13.26 3 0 15.83-999 ?-999 ?-999 ? CL CL C 287 mASP^C 197 -57.07 89.36 -10.55 -56.45 89.41 -11.34 -57.40 91.53 -9.38 -57.21 92.23 -10.37 -56.88 90.11 -9.31 -55.40 90.17 -8.96 2 0 14.73-999 ?-999 ?-999 ? CL CL C 287 mILE^C 198 -58.08 91.94 -8.31 -58.36 91.18 -7.72 -57.19 93.94 -7.32 -56.87 93.58 -6.18 -58.39 93.35 -8.03 -59.58 93.53 -7.03 3 0 12.46-999 ?-999 ?-999 ? CL CL C 287 mMETC 199 -56.51 94.88 -7.97 -56.90 95.16 -8.84 -55.55 96.62 -6.50 -54.94 97.64 -6.65 -55.29 95.41 -7.38 -54.20 95.66 -8.42 2 0 12.75-999 ?-999 ?-999 ? CL CL C 287 mALA^C 200 -56.47 96.47 -5.56 -56.97 95.61 -5.63 -55.94 97.06 -3.27 -56.13 95.99 -2.75 -56.72 97.47 -4.52 -58.23 97.55 -4.22 2 0 13.41-999 ?-999 ?-999 ? CL CL C 287 mSER^C 201 -55.08 97.95 -2.81 -55.05 98.77 -3.37 -55.08 97.79 -0.33 -54.69 97.20 0.67 -54.27 97.75 -1.60 -53.21 98.88 -1.47 2 0 16.82-999 ?-999 ?-999 ? CL CL C 287 mASN^C 202 -56.16 98.57 -0.38 -56.26 99.02 -1.28 -58.54 98.71 0.21 -58.79 99.12 -0.91 -57.10 98.77 0.74 -56.89 100.13 1.45 2 0 15.88-999 ?-999 ?-999 ? O4 SO4 B 286 mPRO^C 203 -59.49 98.25 1.02 -59.19 97.95 1.92 -61.47 99.58 0.17 -62.32 99.69 -0.71 -60.87 98.21 0.51 -61.68 97.57 1.65 3 0 17.07-999 ?-999 ?-999 ? CL CL C 287 mGLU^C 204 -61.02 100.60 0.89 -60.36 100.33 1.60 -61.08 102.47 -0.74 -61.78 103.32 -1.31 -61.44 101.97 0.67 -60.84 102.90 1.76 2 0 16.72-999 ?-999 ?-999 ? CL CL C 287 mASP^C 205 -60.01 101.91 -1.32 -59.48 101.32 -0.70 -60.79 101.75 -3.69 -60.86 102.21 -4.83 -59.66 102.14 -2.73 -58.36 101.41 -3.10 2 0 13.44-999 ?-999 ?-999 ? CL CL C 287 mLEU^C 206 -61.68 100.89 -3.22 -61.48 100.56 -2.30 -64.14 101.13 -3.55 -65.19 100.75 -4.03 -62.85 100.48 -3.99 -63.02 98.97 -3.89 3 0 12.26-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 207 -64.05 102.10 -2.65 -63.12 102.29 -2.34 -66.07 102.04 -1.16 -67.24 102.35 -0.95 -65.23 102.82 -2.16-999.99-999.99-999.99 1 0 14.38-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 208 -65.48 101.03 -0.53 -64.53 100.88 -0.81 -65.35 100.06 1.75 -64.12 100.12 1.71 -66.19 100.22 0.48 -66.60 98.83 -0.11 3 0 17.30-999 ?-999 ?-999 ? CL CL C 287 mALA^C 209 -66.02 99.87 2.88 -67.02 99.86 2.76 -64.61 98.35 4.26 -63.56 98.21 4.90 -65.34 99.70 4.18 -66.32 99.83 5.31 2 0 17.84-999 ?-999 ?-999 ? O4 SO4 B 286 mASP^C 210 -65.14 97.37 3.56 -65.97 97.63 3.06 -64.89 95.27 2.27 -65.86 95.52 1.60 -64.56 96.03 3.54 -65.03 95.22 4.74 2 0 17.68-999 ?-999 ?-999 ? CL CL C 285 mLEU^C 211 -64.03 94.35 1.93 -63.18 94.37 2.46 -64.02 92.01 1.41 -62.92 91.77 1.86 -64.33 93.39 0.86 -63.51 93.65 -0.38 3 0 15.27-999 ?-999 ?-999 ? CL CL C 285 mLYS^C 212 -65.00 91.12 1.34 -65.80 91.43 0.83 -64.78 88.68 0.96 -65.29 88.72 -0.17 -64.93 89.82 1.96 -66.21 89.57 2.77 2 0 11.63-999 ?-999 ?-999 ? CL CL C 285 mLEU^C 213 -64.10 87.64 1.41 -63.68 87.79 2.31 -65.39 85.85 0.45 -66.16 85.75 1.40 -63.99 86.39 0.66 -63.12 85.34 1.38 3 0 8.53-999 ?-999 ?-999 ? CL CL C 285 mGLY^C 214 -65.72 85.53 -0.79 -64.96 85.59 -1.43 -68.04 86.23 -1.59 -69.16 85.94 -1.95 -67.09 85.13 -1.15-999.99-999.99-999.99 1 0 8.94-999 ?-999 ?-999 ? CL CL C 285 mASP^C 215 -67.59 87.48 -1.56 -66.65 87.57 -1.22 -68.67 88.56 -3.47 -67.82 88.15 -4.23 -68.41 88.62 -1.98 -67.74 89.94 -1.66 2 0 12.60-999 ?-999 ?-999 ? CL CL C 285 mILE^C 216 -69.88 88.95 -3.88 -70.53 89.10 -3.13 -69.91 90.59 -5.65 -70.30 91.51 -4.94 -70.22 89.14 -5.28 -71.67 88.74 -5.60 3 0 15.42-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 217 -69.18 90.77 -6.73 -68.93 89.91 -7.19 -69.08 92.21 -8.70 -69.23 91.21 -9.42 -68.77 92.08 -7.21 -67.23 92.32 -7.01 3 0 15.36-999 ?-999 ?-999 ? CL CL C 287 mALA^C 218 -69.14 93.45 -9.16 -69.13 94.15 -8.44 -67.89 94.36 -11.04 -67.26 95.12 -10.29 -69.23 93.74 -10.59 -70.37 94.64 -10.86 2 0 12.77-999 ?-999 ?-999 ? CL CL C 287 mILE^C 219 -67.44 93.98 -12.23 -68.00 93.27 -12.65 -66.80 95.32 -14.06 -67.39 94.72 -14.98 -66.26 94.54 -12.87 -65.26 93.45 -13.36 3 0 9.66-999 ?-999 ?-999 ? CL CL C 287 mGLN^C 220 -66.60 96.64 -14.05 -66.09 96.96 -13.25 -66.09 97.55 -16.29 -64.88 97.64 -16.15 -67.06 97.52 -15.09 -67.24 98.94 -14.54 2 0 7.39-999 ?-999 ?-999 ? CL CL C 287 mASP^C 221 -66.68 97.49 -17.47 -67.66 97.31 -17.41 -65.00 96.54 -19.08 -64.11 96.76 -19.87 -65.99 97.65 -18.75 -65.31 99.02 -18.83 2 0 7.01-999 ?-999 ?-999 ? CL CL C 287 mHIS^C 222 -65.21 95.36 -18.51 -65.93 95.39 -17.82 -65.40 93.06 -19.41 -66.41 92.73 -18.77 -64.47 94.14 -18.87 -63.73 93.57 -17.66 3 0 9.16-999 ?-999 ?-999 ? CL CL C 287 mASP^C 223 -65.05 92.52 -20.57 -64.26 92.98 -21.00 -64.87 90.15 -20.90 -63.66 90.13 -21.20 -65.71 91.39 -21.19 -65.86 91.55 -22.72 2 0 12.81-999 ?-999 ?-999 ? CL CL C 287 mASN^C 224 -65.51 89.12 -20.35 -66.49 89.29 -20.22 -65.44 86.61 -20.67 -65.38 85.47 -20.13 -64.85 87.86 -19.97 -64.92 87.70 -18.45 2 0 15.29-999 ?-999 ?-999 ? CL CL C 286 mSER^C 225 -65.98 86.82 -21.87 -65.85 87.75 -22.21 -65.79 84.61 -22.95 -66.21 83.46 -22.92 -66.70 85.78 -22.60 -67.32 86.33 -23.89 2 0 13.21-999 ?-999 ?-999 ? CL CL C 286 mTYR^C 226 -64.55 84.95 -23.32 -64.37 85.93 -23.26 -62.30 84.08 -22.90 -62.26 83.53 -21.80 -63.55 83.96 -23.77 -63.31 84.12 -25.27 3 0 16.62-999 ?-999 ?-999 ? CL CL C 286 mGLY^C 227 -61.31 84.82 -23.38 -61.42 85.09 -24.33 -60.47 86.17 -21.45 -61.48 86.84 -21.49 -60.16 85.18 -22.56-999.99-999.99-999.99 1 0 18.42-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 228 -59.55 86.31 -20.48 -58.69 85.82 -20.63 -59.48 88.59 -19.51 -58.41 88.93 -20.06 -59.82 87.13 -19.30 -59.09 86.63 -18.01 3 0 15.66-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 229 -60.42 89.44 -19.11 -61.30 89.01 -18.95 -60.09 91.81 -20.14 -59.32 92.74 -20.14 -60.17 90.88 -18.92-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? CL CL C 287 mLYS^C 230 -60.86 91.54 -21.17 -61.41 90.72 -21.07 -61.55 93.74 -21.98 -62.75 93.79 -21.65 -60.87 92.42 -22.36 -61.64 91.79 -23.51 2 0 11.79-999 ?-999 ?-999 ? CL CL C 287 mTYR^C 231 -60.79 94.82 -22.04 -59.83 94.66 -22.24 -62.39 96.38 -22.96 -62.00 96.31 -24.11 -61.42 96.11 -21.79 -60.42 97.28 -21.68 3 0 8.49-999 ?-999 ?-999 ? CL CL C 287 mARG^C 232 -63.62 96.75 -22.62 -63.78 96.76 -21.63 -65.65 98.03 -22.95 -66.40 97.62 -22.07 -64.62 97.10 -23.60 -65.31 95.85 -24.15 2 0 9.70-999 ?-999 ?-999 ? CL CL C 287 mLYS^C 233 -65.69 99.27 -23.40 -65.07 99.46 -24.16 -68.03 99.77 -22.92 -68.56 99.52 -24.02 -66.59 100.26 -22.81 -66.38 101.59 -23.54 2 0 8.70-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 234 -68.66 99.63 -21.77 -68.11 99.86 -20.97 -70.24 97.70 -21.39 -71.33 97.27 -21.13 -70.05 99.17 -21.73-999.99-999.99-999.99 1 0 10.72-999 ?-999 ?-999 ? CL CL C 287 mALA^C 235 -69.17 96.92 -21.44 -68.36 97.36 -21.84 -69.35 95.58 -19.41 -68.99 96.56 -18.74 -69.20 95.54 -20.95 -67.93 94.77 -21.35 2 0 11.36-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 236 -69.88 94.50 -18.86 -70.27 93.86 -19.52 -69.73 92.83 -17.13 -70.31 91.99 -17.81 -69.87 94.31 -17.42 -71.17 94.87 -16.75 3 0 11.66-999 ?-999 ?-999 ? CL CL C 287 mSER^C 237 -68.94 92.53 -16.10 -68.49 93.32 -15.70 -69.15 91.11 -14.14 -68.99 92.09 -13.40 -68.77 91.16 -15.62 -67.33 90.69 -15.82 2 0 13.33-999 ?-999 ?-999 ? CL CL C 287 mILE^C 238 -69.70 89.97 -13.73 -69.88 89.32 -14.47 -69.07 88.55 -11.88 -68.86 87.57 -12.61 -70.00 89.69 -12.32 -71.44 89.25 -12.06 3 0 15.31-999 ?-999 ?-999 ? CL CL C 286 mGLY^C 239 -68.53 88.68 -10.69 -68.78 89.50 -10.19 -67.72 87.47 -8.69 -68.40 88.20 -8.01 -67.64 87.65 -10.19-999.99-999.99-999.99 1 0 16.96-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 240 -66.97 86.49 -8.21 -66.45 86.01 -8.91 -65.46 86.32 -6.29 -64.51 85.89 -6.97 -66.91 86.13 -6.80 -67.39 84.67 -6.60 3 0 13.36-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 241 -65.31 86.93 -5.12 -66.17 87.24 -4.71 -63.53 85.83 -3.89 -64.28 85.21 -3.11 -63.99 87.14 -4.51 -64.02 88.28 -3.48 3 0 11.92-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 242 -62.33 85.38 -4.24 -61.78 86.05 -4.73 -60.60 83.85 -3.12 -60.36 82.80 -2.52 -61.89 84.00 -3.93 -61.79 83.13 -5.21 3 0 9.52-999 ?-999 ?-999 ? CL CL C 285 mHIS^C 243 -59.77 84.89 -3.08 -60.02 85.66 -3.67 -58.28 86.23 -1.64 -58.88 87.21 -2.04 -58.58 84.88 -2.22 -57.35 84.27 -2.91 3 0 9.36-999 ?-999 ?-999 ? K K C 288 mSER^C 244 -57.35 86.25 -0.70 -56.83 85.40 -0.61 -56.24 88.47 -0.61 -55.72 88.25 -1.69 -57.11 87.41 0.13 -56.46 86.98 1.44 2 0 10.64-999 ?-999 ?-999 ? K K C 288 mALA^C 245 -56.15 89.63 0.02 -56.75 89.68 0.82 -53.83 90.28 -0.60 -53.39 89.24 -0.07 -55.28 90.74 -0.38 -55.34 91.83 0.70 2 0 13.93-999 ?-999 ?-999 ? K K C 288 mCYH^C 246 -53.09 91.07 -1.37 -53.53 91.93 -1.61 -50.82 91.86 -1.72 -51.26 92.98 -1.84 -51.75 90.69 -1.81 -51.82 90.24 -3.27 2 0 14.75-999 ?-999 ?-999 ? K K C 288 mVAL^C 247 -49.53 91.64 -1.55 -49.27 90.67 -1.63 -47.83 93.27 -2.48 -47.31 94.40 -2.45 -48.59 92.73 -1.25 -47.60 92.36 -0.11 3 0 17.58-999 ?-999 ?-999 ? K K C 288 mSER^C 248 -47.77 92.48 -3.53 -48.33 91.65 -3.43 -47.76 93.61 -5.74 -48.98 93.48 -5.86 -46.97 92.79 -4.72 -46.46 91.50 -5.43 2 0 19.28-999 ?-999 ?-999 ? K K C 288 mALA^C 249 -47.04 94.39 -6.52 -46.07 94.37 -6.30 -48.46 94.36 -8.52 -48.04 93.27 -8.92 -47.63 95.21 -7.58 -46.57 96.03 -8.35 2 0 17.78-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 250 -49.65 94.84 -8.81 -49.87 95.67 -8.29 -51.40 93.06 -9.23 -52.15 92.41 -9.99 -50.56 94.23 -9.77-999.99-999.99-999.99 1 0 15.03-999 ?-999 ?-999 ? CL CL C 287 mHIS^C 251 -51.26 92.78 -7.93 -50.62 93.38 -7.44 -52.97 92.24 -6.25 -52.87 93.39 -5.87 -52.00 91.70 -7.30 -51.01 90.70 -6.66 3 0 16.77-999 ?-999 ?-999 ? CL CL C 287 mGLY^C 252 -53.90 91.38 -5.82 -53.88 90.49 -6.27 -55.96 90.67 -4.78 -55.84 89.65 -5.48 -54.86 91.71 -4.78-999.99-999.99-999.99 1 0 16.21-999 ?-999 ?-999 ? K K C 288 mPRO^C 253 -57.07 90.92 -4.05 -57.14 91.81 -3.61 -58.51 89.33 -5.34 -58.78 90.10 -6.24 -58.07 89.85 -3.97 -59.23 90.52 -3.23 3 0 14.35-999 ?-999 ?-999 ? K K C 288 mGLY^C 254 -58.56 88.00 -5.46 -58.36 87.52 -4.61 -60.38 87.29 -6.98 -61.19 87.18 -6.07 -58.89 87.34 -6.73-999.99-999.99-999.99 1 0 13.88-999 ?-999 ?-999 ? K K C 288 mVAL^C 255 -60.74 87.35 -8.25 -59.97 87.47 -8.88 -62.29 86.14 -9.71 -61.57 86.09 -10.70 -62.13 87.25 -8.66 -62.64 88.59 -9.23 3 0 15.18-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 256 -63.24 85.24 -9.46 -63.61 85.28 -8.53 -64.98 84.81 -11.10 -65.95 85.09 -10.42 -63.68 84.29 -10.46 -63.83 82.85 -9.88 3 0 15.21-999 ?-999 ?-999 ? CL CL C 285 mVAL^C 257 -64.97 84.95 -12.43 -64.11 84.68 -12.87 -67.22 84.39 -13.22 -66.94 83.20 -13.51 -66.12 85.44 -13.15 -65.73 85.91 -14.58 3 0 17.68-999 ?-999 ?-999 ? CL CL C 286 mILE^C 258 -68.45 84.82 -12.93 -68.48 85.77 -12.63 -70.66 84.39 -14.12 -71.47 83.60 -14.58 -69.64 83.92 -13.05 -70.32 83.66 -11.69 3 0 15.65-999 ?-999 ?-999 ? CL CL C 286 mMETC 259 -70.56 85.65 -14.56 -69.82 86.16 -14.12 -70.78 87.37 -16.32 -70.03 88.17 -15.73 -71.44 86.22 -15.59 -72.73 86.72 -14.94 2 0 12.08-999 ?-999 ?-999 ? CL CL C 286 mTHR^C 260 -71.06 87.45 -17.62 -71.65 86.72 -17.97 -71.48 88.85 -19.60 -72.13 87.97 -20.19 -70.52 88.51 -18.45 -69.09 88.21 -18.92 2 0 10.71-999 ?-999 ?-999 ? CL CL C 286 mGLY^C 261 -71.57 90.13 -19.89 -71.02 90.71 -19.28 -72.33 92.15 -21.06 -71.37 92.77 -20.62 -72.40 90.64 -20.98-999.99-999.99-999.99 1 0 8.09-999 ?-999 ?-999 ? CL CL C 286 mASP^C 262 -73.37 92.74 -21.64 -74.09 92.08 -21.89 -74.21 94.92 -20.76 -75.13 94.39 -20.17 -73.46 94.18 -21.88 -74.21 94.42 -23.21 2 0 8.58-999 ?-999 ?-999 ? CL CL C 286 mGLU^C 263 -73.81 96.15 -20.50 -73.01 96.43 -21.03 -76.02 97.24 -19.82 -76.79 97.56 -18.92 -74.50 97.01 -19.52 -73.83 98.39 -19.49 2 0 10.89-999 ?-999 ?-999 ? CL CL C 286 mSER^C 264 -76.43 97.11 -21.09 -75.69 96.97 -21.74 -78.65 95.94 -20.99 -79.88 95.97 -21.04 -77.84 97.16 -21.47 -78.05 97.32 -22.99 2 0 9.18-999 ?-999 ?-999 ? CL CL C 286 mLYS^C 265 -77.97 94.89 -20.56 -76.98 95.03 -20.54 -78.43 93.23 -18.72 -79.21 92.46 -18.19 -78.64 93.63 -20.17 -78.15 92.46 -21.02 2 0 6.56-999 ?-999 ?-999 ? CL CL C 286 mILE^C 266 -77.34 93.68 -18.13 -76.80 94.29 -18.70 -76.89 94.60 -15.94 -76.16 95.52 -16.29 -76.96 93.32 -16.77 -75.59 92.60 -16.69 3 0 9.23-999 ?-999 ?-999 ? CL CL C 286 mLEU^C 267 -77.65 94.66 -14.87 -78.23 93.85 -14.73 -77.17 95.43 -12.60 -77.95 94.92 -11.80 -77.64 95.83 -13.99 -78.99 96.55 -13.87 3 0 12.72-999 ?-999 ?-999 ? CL CL C 286 mPRO^C 268 -75.88 95.66 -12.32 -75.30 95.98 -13.07 -76.00 96.46 -10.03 -76.05 97.63 -10.37 -75.40 95.45 -10.97 -73.89 95.68 -11.09 3 0 15.52-999 ?-999 ?-999 ? CL CL C 286 mGLU^C 269 -76.46 96.00 -8.88 -76.38 95.01 -8.78 -76.32 96.64 -6.56 -76.24 95.53 -6.03 -77.03 96.86 -7.88 -78.49 96.61 -7.68 2 0 18.35-999 ?-999 ?-999 ? CL CL C 287 mGLU^C 270 -75.86 97.75 -6.03 -76.17 98.58 -6.50 -75.82 97.58 -3.63 -76.81 98.31 -3.38 -74.98 97.76 -4.89 -74.14 99.05 -4.91 2 0 18.06-999 ?-999 ?-999 ? CL CL C 287 mVAL^C 271 -75.49 96.55 -2.87 -74.72 96.01 -3.24 -75.14 96.18 -0.53 -73.95 96.14 -0.79 -76.17 96.24 -1.62 -76.91 94.89 -1.68 3 0 21.43-999 ?-999 ?-999 ? CL CL C 287 mGLU^C 272 -75.61 96.12 0.69 -76.61 96.16 0.76 -74.02 94.67 1.92 -72.86 94.61 2.30 -74.72 96.01 1.83 -75.45 96.25 3.11 2 0 20.92-999 ?-999 ?-999 ? CL CL C 285 mARG^C 273 -74.74 93.61 1.59 -75.65 93.83 1.25 -74.65 91.41 0.52 -75.83 91.37 0.16 -74.22 92.26 1.73 -74.72 91.69 3.07 2 0 17.57-999 ?-999 ?-999 ? CL CL C 285 mALA^C 274 -73.67 90.79 -0.10 -72.76 91.08 0.20 -72.68 88.83 -1.10 -71.64 89.11 -1.70 -73.88 89.78 -1.14 -74.05 90.42 -2.52 2 0 16.06-999 ?-999 ?-999 ? CL CL C 285 mASN^C 275 -72.84 87.72 -0.39 -73.78 87.57 -0.09 -72.19 85.37 -0.19 -73.24 85.00 0.37 -71.74 86.82 -0.08 -71.20 87.10 1.32 2 0 12.27-999 ?-999 ?-999 ? CL CL C 285 mILE^C 276 -71.42 84.55 -0.89 -70.58 84.95 -1.25 -71.92 82.34 0.22 -72.64 81.33 0.27 -71.85 83.15 -1.09 -71.05 82.35 -2.13 3 0 10.61-999 ?-999 ?-999 ? CL CL C 285 mSER^C 277 -71.19 82.76 1.25 -70.69 83.61 1.10 -72.54 81.95 3.11 -72.88 81.03 3.85 -71.16 81.99 2.50 -70.22 82.57 3.53 2 0 8.45-999 ?-999 ?-999 ? CL CL C 285 mASP^C 278 -73.34 82.96 2.80 -72.92 83.69 2.25 -75.57 81.81 2.70 -76.65 81.53 3.24 -74.74 82.96 3.25 -75.41 84.31 2.97 2 0 12.05-999 ?-999 ?-999 ? CL CL C 285 mTYR^C 279 -75.08 81.14 1.65 -74.17 81.43 1.35 -75.00 78.79 0.84 -75.18 78.02 -0.11 -75.85 80.06 1.02 -76.47 80.54 -0.29 3 0 12.62-999 ?-999 ?-999 ? CL CL C 285 mGLY^D -1 -37.83 4.76 -1.86 -38.70 4.90 -1.39 -36.10 5.82 -3.29 -36.52 6.07 -4.43 -36.53 4.55 -2.58-999.99-999.99-999.99 1 0 20.85-999 ?-999 ?-999 ? O3 SO4 D 285 mHIS^D 0 -35.27 6.62 -2.62 -35.04 6.28 -1.71 -33.34 7.66 -3.80 -32.59 6.76 -3.37 -34.74 7.87 -3.19 -34.65 9.02 -2.16 3 0 21.12-999 ?-999 ?-999 ? O3 SO4 D 285 mMETD 1 -33.03 8.49 -4.79 -33.84 8.89 -5.22 -30.91 9.62 -4.18 -31.51 10.45 -3.51 -31.65 8.78 -5.22 -31.66 9.49 -6.56 2 0 20.47-999 ?-999 ?-999 ? O3 SO4 D 285 mARG^D 2 -29.62 9.36 -4.01 -29.30 8.58 -4.56 -28.58 11.55 -3.73 -28.08 11.65 -4.84 -28.78 10.16 -3.11 -27.38 9.55 -2.88 2 0 23.91-999 ?-999 ?-999 ? O3 SO4 D 285 mTHR^D 3 -28.98 12.58 -2.99 -29.43 12.30 -2.14 -28.06 14.80 -2.32 -27.90 14.36 -1.18 -28.78 13.99 -3.39 -30.11 14.74 -3.72 2 0 23.95-999 ?-999 ?-999 ? K K A 289 mASN^D 4 -27.64 16.00 -2.71 -27.74 16.13 -3.69 -28.18 17.95 -1.22 -27.94 19.06 -0.81 -27.08 17.01 -1.77 -26.06 17.87 -2.50 2 0 20.82-999 ?-999 ?-999 ? K K A 289 mLYS^D 5 -29.41 17.45 -1.21 -29.44 16.51 -1.55 -30.35 19.05 0.51 -30.82 20.19 0.60 -30.58 18.19 -0.76 -31.70 17.18 -0.49 2 0 19.13-999 ?-999 ?-999 ? K K A 289 mASP^D 6 -29.62 18.50 1.46 -29.25 17.60 1.22 -28.41 20.37 2.65 -28.35 21.18 3.58 -29.39 19.18 2.74 -28.93 18.16 3.80 2 0 17.63-999 ?-999 ?-999 ? CL CL A 287 mARG^D 7 -27.67 20.45 1.55 -27.82 19.70 0.91 -27.34 22.70 0.56 -26.71 23.74 0.39 -26.72 21.54 1.32 -25.49 21.03 0.55 2 0 15.91-999 ?-999 ?-999 ? K K A 289 mLEU^D 8 -28.59 22.53 0.15 -29.01 21.68 0.46 -29.85 24.68 0.10 -30.29 24.52 1.21 -29.27 23.52 -0.70 -30.38 22.88 -1.52 3 0 14.05-999 ?-999 ?-999 ? K K A 289 mVAL^D 9 -29.81 25.85 -0.50 -29.47 25.79 -1.44 -31.66 27.46 -0.31 -31.97 27.43 -1.52 -30.23 27.10 0.14 -29.25 28.25 -0.20 3 0 10.34-999 ?-999 ?-999 ? K K A 289 mARG^D 10 -32.50 27.76 0.68 -32.10 27.69 1.59 -33.98 29.66 0.70 -33.61 30.16 1.78 -33.89 28.16 0.42 -34.91 27.34 1.25 2 0 9.83-999 ?-999 ?-999 ? K K A 289 mILE^D 11 -34.48 30.39 -0.29 -34.85 29.86 -1.05 -35.76 32.45 -0.83 -36.39 31.88 -1.70 -34.47 31.84 -0.26 -33.20 32.35 -1.04 3 0 7.47-999 ?-999 ?-999 ? K K A 289 mSER^D 12 -36.13 33.62 -0.32 -35.54 33.93 0.42 -37.03 34.95 -2.17 -36.17 35.80 -2.31 -37.28 34.37 -0.81 -37.58 35.54 0.09 2 0 8.47-999 ?-999 ?-999 ? K K A 289 mVAL^D 13 -37.84 34.55 -3.14 -38.41 33.77 -2.88 -39.22 35.88 -4.65 -40.24 35.24 -4.61 -37.88 35.19 -4.45 -37.65 34.15 -5.60 3 0 11.07-999 ?-999 ?-999 ? K K A 289 mVAL^D 14 -39.19 37.20 -4.86 -38.27 37.59 -4.90 -40.69 38.48 -6.43 -39.80 38.64 -7.29 -40.40 38.00 -5.02 -40.42 39.22 -4.08 3 0 13.20-999 ?-999 ?-999 ? K K A 289 mGLY^D 15 -41.99 38.66 -6.63 -42.57 38.32 -5.90 -43.94 39.80 -7.54 -44.34 40.00 -6.40 -42.52 39.30 -7.80-999.99-999.99-999.99 1 0 12.31-999 ?-999 ?-999 ? O2 SO4 D 283 mGLU^D 16 -44.69 39.96 -8.61 -44.22 39.72 -9.46 -46.78 39.87 -9.76 -46.16 39.51 -10.76 -46.05 40.42 -8.56 -46.07 41.93 -8.60 2 0 11.84-999 ?-999 ?-999 ? O1 SO4 D 284 mILE^D 17 -48.10 39.76 -9.65 -48.47 40.07 -8.77 -48.77 40.17 -11.95 -49.01 41.34 -11.82 -48.89 39.22 -10.74 -50.36 39.01 -10.36 3 0 8.80-999 ?-999 ?-999 ? K K D 288 mALA^D 18 -48.38 39.58 -13.08 -48.30 38.59 -12.99 -49.40 40.60 -15.04 -50.33 39.79 -14.97 -48.10 40.30 -14.33 -47.18 39.47 -15.28 2 0 7.94-999 ?-999 ?-999 ? K K D 288 mPRO^D 19 -49.48 41.76 -15.73 -48.74 42.43 -15.61 -50.59 41.05 -17.81 -49.54 40.46 -18.10 -50.61 41.99 -16.59 -50.42 43.42 -17.02 3 0 8.45-999 ?-999 ?-999 ? K K D 288 mALA^D 20 -51.74 40.91 -18.49 -52.57 41.19 -18.01 -50.87 41.36 -20.66 -51.03 42.59 -20.52 -51.72 40.39 -19.85 -53.12 40.34 -20.46 2 0 7.38-999 ?-999 ?-999 ? K K D 288 mLYS^D 21 -49.99 40.83 -21.49 -50.01 39.83 -21.52 -49.25 41.44 -23.75 -49.35 40.32 -24.18 -49.08 41.67 -22.27 -47.61 41.40 -21.90 2 0 9.89-999 ?-999 ?-999 ? K K D 288 mMETD 22 -49.26 42.51 -24.51 -49.25 43.36 -23.99 -48.61 43.67 -26.52 -48.95 44.78 -26.12 -49.29 42.43 -25.99 -50.69 42.42 -26.57 2 0 12.75-999 ?-999 ?-999 ? K K D 288 mARG^D 23 -47.66 43.46 -27.40 -47.50 42.49 -27.57 -47.58 45.05 -29.32 -47.24 46.08 -29.82 -46.92 44.55 -28.07 -45.53 44.06 -28.42 2 0 15.33-999 ?-999 ?-999 ? O4 SO4 E 283 mSER^D 24 -48.52 44.27 -29.82 -48.63 43.42 -29.32 -50.61 43.94 -30.78 -50.65 42.94 -30.10 -49.31 44.63 -30.99 -48.68 44.12 -32.30 2 0 17.90-999 ?-999 ?-999 ? K K D 288 mPRO^D 25 -51.68 44.45 -31.39 -51.55 45.34 -31.84 -52.81 42.38 -32.14 -53.48 41.40 -31.79 -52.93 43.67 -31.35 -53.98 44.62 -31.95 3 0 16.03-999 ?-999 ?-999 ? CL CL E 286 mTYR^D 26 -51.93 42.37 -33.15 -51.39 43.21 -33.23 -50.65 40.28 -33.67 -49.62 40.71 -33.24 -51.78 41.24 -34.06 -51.48 41.73 -35.47 3 0 14.28-999 ?-999 ?-999 ? CL CL E 286 mSER^D 27 -50.89 38.99 -33.87 -51.86 38.79 -34.01 -49.71 37.53 -35.36 -50.69 37.35 -36.08 -49.87 37.96 -33.89 -50.31 36.79 -33.02 2 0 13.07-999 ?-999 ?-999 ? CL CL E 286 mVAL^D 28 -48.46 37.42 -35.79 -47.79 37.63 -35.08 -47.89 35.51 -37.22 -47.13 34.92 -36.44 -48.08 37.03 -37.15 -46.79 37.80 -37.60 3 0 14.32-999 ?-999 ?-999 ? CL CL E 286 mTHR^D 29 -48.60 34.87 -38.12 -49.16 35.47 -38.70 -47.37 32.96 -39.11 -46.67 33.77 -39.75 -48.56 33.42 -38.25 -49.89 32.90 -38.83 2 0 12.66-999 ?-999 ?-999 ? CL CL E 286 mTHR^D 30 -47.17 31.64 -39.17 -47.78 31.11 -38.59 -46.47 31.27 -41.50 -45.59 31.25 -42.35 -46.13 31.06 -40.03 -45.92 29.57 -39.75 2 0 15.02-999 ?-999 ?-999 ? CL CL E 286 mGLU^D 31 -47.74 31.48 -41.79 -48.33 31.44 -40.98 -48.19 33.23 -43.54 -48.62 33.61 -44.62 -48.23 31.74 -43.16 -49.69 31.27 -43.29 2 0 14.96-999 ?-999 ?-999 ? CL CL E 286 mGLY^D 32 -47.69 34.06 -42.65 -47.42 33.63 -41.79 -48.93 36.21 -42.93 -49.15 37.20 -43.62 -47.59 35.50 -42.94-999.99-999.99-999.99 1 0 16.33-999 ?-999 ?-999 ? CL CL E 286 mTHR^D 33 -49.85 35.70 -42.14 -49.59 34.82 -41.73 -51.13 36.86 -40.48 -50.26 36.48 -39.68 -51.11 36.38 -41.91 -52.31 35.46 -42.08 2 0 13.69-999 ?-999 ?-999 ? CL CL E 286 mVAL^D 34 -52.13 37.70 -40.18 -52.73 37.91 -40.95 -53.57 37.79 -38.15 -54.62 37.67 -38.79 -52.29 38.25 -38.82 -52.24 39.78 -38.76 3 0 12.58-999 ?-999 ?-999 ? CL CL E 286 mARG^D 35 -53.47 37.56 -36.84 -52.55 37.66 -36.47 -54.68 38.07 -34.81 -53.64 38.46 -34.29 -54.64 37.17 -36.03 -54.58 35.71 -35.57 2 0 9.54-999 ?-999 ?-999 ? CL CL E 286 mVAL^D 36 -55.90 38.38 -34.35 -56.66 38.12 -34.95 -56.52 38.08 -31.99 -57.68 37.73 -31.89 -56.06 39.06 -33.07 -56.98 40.36 -33.14 3 0 10.38-999 ?-999 ?-999 ? CL CL E 286 mILE^D 37 -55.59 37.68 -31.13 -54.71 38.12 -31.26 -55.10 37.01 -28.80 -54.08 37.71 -28.85 -55.87 36.68 -30.09 -55.50 35.28 -30.59 3 0 9.09-999 ?-999 ?-999 ? CL CL E 286 mPRO^D 38 -55.60 36.52 -27.65 -56.48 36.05 -27.72 -53.52 36.01 -26.40 -53.32 34.99 -27.07 -54.87 36.68 -26.39 -55.77 35.97 -25.35 3 0 10.46-999 ?-999 ?-999 ? K K D 288 mVAL^D 39 -52.60 36.55 -25.62 -52.96 37.30 -25.06 -50.82 35.76 -24.16 -51.57 35.10 -23.47 -51.21 36.09 -25.60 -50.24 37.09 -26.35 3 0 8.92-999 ?-999 ?-999 ? K K D 288 mLEU^D 40 -49.66 36.20 -23.71 -49.22 36.85 -24.33 -49.43 36.78 -21.32 -50.08 37.80 -21.56 -49.10 35.78 -22.42 -47.56 35.55 -22.52 3 0 6.22-999 ?-999 ?-999 ? K K D 288 mGLY^D 41 -49.03 36.44 -20.11 -48.57 35.55 -20.07 -50.53 36.94 -18.21 -51.26 35.98 -18.53 -49.23 37.27 -18.94-999.99-999.99-999.99 1 0 -4.65-999 ?-999 ?-999 ? K K D 288s mGLY^D 42 -50.79 37.75 -17.21 -50.03 38.33 -16.92 -52.38 36.63 -15.68 -51.53 35.79 -15.40 -52.09 37.78 -16.59-999.99-999.99-999.99 1 0 -4.29-999 ?-999 ?-999 ? K K D 288s mILE^D 43 -53.62 36.67 -15.20 -54.03 37.58 -15.28 -55.18 35.01 -15.75 -56.11 35.65 -16.21 -54.33 35.56 -14.61 -55.28 36.04 -13.49 3 0 4.33-999 ?-999 ?-999 ? K K D 288 mTHR^D 44 -54.83 33.81 -16.22 -54.03 33.42 -15.77 -56.53 32.17 -16.59 -56.11 31.20 -15.98 -55.57 33.13 -17.28 -54.59 32.44 -18.21 2 0 -4.25-999 ?-999 ?-999 ? K K D 288s mTYR^D 45 -57.82 32.49 -16.66 -58.00 33.22 -17.32 -59.26 30.45 -16.33 -59.68 29.66 -15.54 -58.87 31.85 -15.88 -60.13 32.74 -15.87 3 0 7.81-999 ?-999 ?-999 ? K K D 288 mASN^D 46 -59.14 30.15 -17.62 -58.70 30.88 -18.15 -58.53 28.07 -18.94 -58.83 27.29 -19.83 -59.62 28.88 -18.20 -60.81 29.15 -19.13 2 0 9.17-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 47 -57.27 28.29 -18.58 -57.14 29.08 -17.98 -55.31 27.14 -17.81 -54.88 28.05 -17.09 -56.19 27.45 -19.02 -55.33 28.17 -20.03 3 0 6.87-999 ?-999 ?-999 ? CL CL D 287 mLYS^D 48 -55.03 25.86 -17.61 -55.36 25.24 -18.33 -53.41 24.26 -16.68 -53.60 23.54 -17.67 -54.29 25.43 -16.41 -55.27 25.07 -15.28 2 0 -3.64-999 ?-999 ?-999 ? CL CL D 287s mVAL^D 49 -52.44 24.07 -15.79 -52.40 24.77 -15.08 -52.35 21.64 -16.00 -53.29 21.43 -15.25 -51.51 22.92 -15.88 -50.54 22.85 -14.65 3 0 4.09-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 50 -52.00 20.80 -16.95 -51.21 21.10 -17.47 -53.55 19.66 -18.47 -53.82 18.65 -19.11 -52.70 19.56 -17.20-999.99-999.99-999.99 1 0 7.64-999 ?-999 ?-999 ? CL CL D 287 mASP^D 51 -53.95 20.87 -18.84 -53.70 21.60 -18.21 -53.78 20.88 -21.32 -52.50 21.02 -21.26 -54.70 21.07 -20.09 -55.27 22.50 -20.15 2 0 8.69-999 ?-999 ?-999 ? CL CL D 287 mSER^D 52 -54.41 20.60 -22.46 -55.39 20.43 -22.37 -52.92 21.84 -23.93 -53.40 22.90 -23.64 -53.68 20.55 -23.72 -54.57 20.30 -24.93 2 0 11.71-999 ?-999 ?-999 ? CL CL D 287 mALA^D 53 -51.71 21.73 -24.46 -51.38 20.78 -24.49 -51.51 23.45 -26.30 -51.25 24.59 -26.70 -50.95 22.92 -24.94 -49.44 22.62 -25.08 2 0 11.87-999 ?-999 ?-999 ? CL CL D 287 mTYR^D 54 -52.30 22.63 -26.95 -52.45 21.76 -26.48 -54.43 23.23 -28.12 -55.05 23.08 -27.04 -52.91 22.97 -28.24 -52.62 21.86 -29.27 3 0 10.96-999 ?-999 ?-999 ? CL CL E 286 mGLY^D 55 -55.01 23.66 -29.22 -54.38 23.81 -29.99 -57.02 25.12 -28.58 -58.20 25.16 -28.21 -56.46 23.88 -29.28-999.99-999.99-999.99 1 0 7.92-999 ?-999 ?-999 ? CL CL E 286 mTRP^D 56 -56.17 26.11 -28.38 -55.22 25.88 -28.60 -56.50 28.44 -28.98 -55.54 28.42 -29.75 -56.60 27.42 -27.88 -55.69 27.88 -26.76 3 0 7.08-999 ?-999 ?-999 ? CL CL E 286 mALA^D 57 -57.47 29.35 -29.04 -58.26 29.12 -28.47 -56.48 31.58 -29.12 -56.96 32.50 -28.44 -57.35 30.56 -29.89 -58.71 31.15 -30.26 2 0 4.82-999 ?-999 ?-999 ? CL CL E 286 mGLY^D 58 -55.18 31.34 -29.19 -54.93 30.60 -29.81 -52.80 31.79 -28.82 -52.56 30.88 -29.58 -54.21 32.13 -28.42-999.99-999.99-999.99 1 0 8.26-999 ?-999 ?-999 ? CL CL E 286 mASP^D 59 -51.85 32.56 -28.33 -52.21 33.26 -27.71 -49.66 32.58 -27.35 -49.92 33.49 -26.60 -50.44 32.41 -28.65 -50.02 33.49 -29.66 2 0 11.11-999 ?-999 ?-999 ? CL CL E 286 mHIS^D 60 -48.72 31.68 -27.07 -48.65 30.95 -27.75 -48.69 31.88 -24.57 -48.28 32.50 -23.58 -47.86 31.80 -25.86 -46.97 33.06 -25.90 3 0 9.65-999 ?-999 ?-999 ? K K D 288 mVAL^D 61 -49.85 31.25 -24.55 -50.05 30.67 -25.34 -50.11 30.73 -22.25 -49.68 29.57 -22.36 -50.74 31.44 -23.42 -52.18 30.94 -23.69 3 0 6.75-999 ?-999 ?-999 ? K K D 288 mGLU^D 62 -50.05 31.43 -21.14 -50.46 32.34 -21.21 -50.55 30.49 -18.98 -51.41 31.30 -18.61 -49.42 30.92 -19.94 -48.50 31.97 -19.32 2 0 -4.38-999 ?-999 ?-999 ? K K D 288s mPRO^D 63 -50.55 29.21 -18.57 -49.80 28.64 -18.92 -51.50 29.42 -16.30 -50.40 29.74 -15.82 -51.60 28.75 -17.69 -51.31 27.25 -17.57 3 0 4.79-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 64 -52.65 29.59 -15.68 -53.45 29.38 -16.24 -52.23 31.47 -14.19 -52.61 32.32 -14.99 -52.73 30.04 -14.29-999.99-999.99-999.99 1 0 -3.88-999 ?-999 ?-999 ? CL CL D 287s mVAL^D 65 -51.37 31.72 -13.22 -51.05 30.88 -12.77 -49.51 33.30 -13.28 -48.63 32.54 -12.91 -50.95 33.08 -12.84 -51.07 33.31 -11.34 3 0 4.25-999 ?-999 ?-999 ? K K D 288 mSER^D 66 -49.33 34.35 -14.08 -50.18 34.80 -14.34 -47.46 35.83 -13.53 -48.13 36.78 -13.18 -48.02 34.81 -14.53 -48.13 35.45 -15.92 2 0 -4.34-999 ?-999 ?-999 ? K K D 288s mVAL^D 67 -46.24 35.59 -13.08 -45.81 34.80 -13.53 -44.30 37.01 -12.66 -43.44 36.31 -13.19 -45.57 36.39 -12.06 -45.21 35.55 -10.79 3 0 8.13-999 ?-999 ?-999 ? K K D 288 mMETD 68 -44.23 38.33 -12.60 -45.02 38.76 -12.16 -42.35 39.75 -11.96 -42.82 39.77 -10.84 -43.10 39.09 -13.11 -43.55 40.16 -14.11 2 0 10.67-999 ?-999 ?-999 ? K K D 288 mALA^D 69 -41.22 40.36 -12.30 -41.00 40.32 -13.28 -40.92 42.43 -11.04 -41.59 43.04 -11.87 -40.39 41.03 -11.34 -38.91 41.08 -11.84 2 0 9.82-999 ?-999 ?-999 ? O2 SO4 D 283 mARG^D 70 -40.62 42.93 -9.85 -40.16 42.28 -9.25 -40.21 45.31 -10.36 -40.70 46.39 -10.63 -40.94 44.31 -9.48 -40.51 44.59 -8.05 2 0 6.86-999 ?-999 ?-999 ? O2 SO4 D 283 mARG^D 71 -38.99 44.94 -10.77 -38.69 44.06 -10.42 -37.17 44.91 -12.36 -36.92 43.78 -11.95 -38.18 45.78 -11.66 -37.47 46.94 -10.93 2 0 4.99-999 ?-999 ?-999 ? O2 SO4 D 283 mLYS^D 72 -36.52 45.48 -13.36 -36.69 46.46 -13.45 -34.47 44.01 -13.52 -34.11 42.87 -13.84 -35.63 44.73 -14.25 -35.07 45.65 -15.32 2 0 7.53-999 ?-999 ?-999 ? O2 SO4 D 283 mGLU^D 73 -33.91 44.68 -12.54 -34.35 45.56 -12.37 -33.08 42.88 -11.01 -32.16 42.11 -10.63 -32.77 44.19 -11.78 -32.28 45.29 -10.80 2 0 8.18-999 ?-999 ?-999 ? O1 SO4 D 283 mGLU^D 74 -34.36 42.67 -10.78 -34.94 43.39 -11.17 -35.32 40.35 -10.88 -35.73 39.30 -10.35 -34.87 41.51 -10.02 -35.99 41.96 -9.08 2 0 9.74-999 ?-999 ?-999 ? O2 SO4 D 283 mGLU^D 75 -35.21 40.52 -12.20 -34.83 41.41 -12.46 -34.74 38.21 -13.16 -35.25 37.11 -13.17 -35.62 39.47 -13.17 -35.70 40.01 -14.60 2 0 11.78-999 ?-999 ?-999 ? O2 SO4 D 283 mILE^D 76 -33.43 38.40 -13.13 -33.17 39.36 -13.10 -32.70 36.35 -11.93 -32.91 35.14 -12.12 -32.47 37.29 -13.12 -31.00 37.77 -13.25 3 0 14.80-999 ?-999 ?-999 ? O2 SO4 D 283 mPRO^D 77 -32.70 36.87 -10.69 -32.51 37.85 -10.60 -34.37 35.31 -9.60 -34.53 34.14 -9.25 -32.97 35.94 -9.57 -32.76 36.79 -8.34 3 0 13.49-999 ?-999 ?-999 ? K K A 289 mLEU^D 78 -35.37 36.06 -10.04 -35.11 37.01 -10.23 -36.70 34.28 -11.11 -37.18 33.23 -10.74 -36.72 35.52 -10.21 -37.65 36.60 -10.76 3 0 15.16-999 ?-999 ?-999 ? O2 SO4 D 283 mMETD 79 -36.10 34.44 -12.29 -35.69 35.34 -12.39 -35.07 32.28 -13.01 -35.23 31.15 -13.44 -36.05 33.41 -13.33 -35.62 34.03 -14.65 2 0 15.74-999 ?-999 ?-999 ? K K D 288 mTHR^D 80 -34.02 32.60 -12.29 -34.02 33.54 -11.95 -33.31 30.72 -10.87 -33.13 29.51 -10.94 -32.97 31.62 -12.05 -31.57 32.31 -11.90 2 0 16.73-999 ?-999 ?-999 ? K K A 289 mLEU^D 81 -33.78 31.30 -9.79 -34.04 32.26 -9.91 -35.20 29.78 -8.41 -35.25 28.80 -7.68 -33.90 30.55 -8.53 -33.71 31.50 -7.34 3 0 14.12-999 ?-999 ?-999 ? K K A 289 mSER^D 82 -36.23 30.22 -9.12 -36.01 31.02 -9.69 -37.53 28.26 -9.79 -37.13 28.14 -10.95 -37.55 29.61 -9.08 -38.61 30.51 -9.72 2 0 15.62-999 ?-999 ?-999 ? CL CL D 287 mCYH^D 83 -37.96 27.25 -9.05 -38.27 27.53 -8.14 -39.36 25.34 -9.56 -40.18 25.66 -8.71 -37.95 25.88 -9.52 -37.11 25.00 -8.60 2 0 14.75-999 ?-999 ?-999 ? CL CL D 287 mILE^D 84 -39.61 24.51 -10.56 -38.83 24.38 -11.17 -41.23 23.04 -9.52 -40.41 22.23 -9.05 -40.90 23.86 -10.77 -40.90 22.99 -12.04 3 0 11.83-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 85 -42.42 23.29 -9.00 -42.98 23.94 -9.51 -42.63 23.47 -6.52 -43.14 23.13 -5.49 -42.85 22.65 -7.77-999.99-999.99-999.99 1 0 11.54-999 ?-999 ?-999 ? CL CL D 287 mASN^D 86 -41.90 24.58 -6.61 -41.53 24.79 -7.52 -43.00 25.97 -4.89 -43.93 26.28 -5.66 -41.70 25.39 -5.43 -40.73 26.53 -5.68 2 0 13.28-999 ?-999 ?-999 ? CL CL D 287 mGLU^D 87 -43.06 26.15 -3.59 -42.26 25.82 -3.10 -44.27 28.26 -3.28 -43.25 28.95 -3.29 -44.22 26.78 -2.95 -44.17 26.61 -1.42 2 0 13.29-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 88 -45.49 28.75 -3.49 -46.21 28.05 -3.42 -46.88 30.66 -2.91 -47.86 29.98 -2.72 -45.77 30.15 -3.81 -46.19 30.31 -5.27 3 0 12.31-999 ?-999 ?-999 ? CL CL D 287 mILE^D 89 -46.69 31.85 -2.32 -45.85 32.31 -2.60 -48.03 33.81 -1.79 -47.20 34.65 -2.12 -47.62 32.42 -1.36 -47.00 32.51 0.06 3 0 12.01-999 ?-999 ?-999 ? O3 SO4 D 284 mVAL^D 90 -49.34 34.04 -1.80 -49.91 33.24 -1.59 -49.71 36.25 -0.87 -50.22 35.94 0.20 -49.88 35.37 -2.09 -51.35 35.32 -2.54 3 0 8.78-999 ?-999 ?-999 ? O3 SO4 D 284 mMETD 91 -49.04 37.38 -1.05 -48.83 37.57 -2.01 -49.40 39.59 0.17 -49.19 40.34 1.12 -48.65 38.26 0.08 -47.13 38.51 0.09 2 0 6.48-999 ?-999 ?-999 ? O3 SO4 D 284 mSER^D 92 -50.26 39.88 -0.79 -50.23 39.25 -1.56 -52.43 40.77 -1.47 -52.51 39.79 -2.21 -51.15 41.05 -0.70 -50.49 42.34 -1.22 2 0 -3.37-999 ?-999 ?-999 ? O3 SO4 D 284s mGLY^D 93 -53.42 41.64 -1.29 -53.21 42.34 -0.61 -55.72 40.72 -1.33 -55.54 40.37 -0.18 -54.68 41.59 -2.03-999.99-999.99-999.99 1 0 -3.52-999 ?-999 ?-999 ? O4 SO4 D 284s mASP^D 94 -56.77 40.37 -2.04 -56.75 40.69 -2.99 -57.56 38.13 -1.16 -58.27 37.52 -0.37 -57.86 39.59 -1.46 -59.08 39.62 -2.39 2 0 6.34-999 ?-999 ?-999 ? O3 SO4 D 284 mALA^D 95 -56.59 37.57 -1.87 -56.13 38.22 -2.47 -54.98 35.96 -0.95 -54.29 34.94 -1.02 -56.25 36.13 -1.78 -56.05 35.57 -3.13 2 0 7.94-999 ?-999 ?-999 ? O3 SO4 D 284 mLYS^D 96 -54.66 36.99 -0.19 -55.27 37.77 -0.32 -53.52 35.73 1.59 -54.49 35.41 2.26 -53.54 37.00 0.72 -53.68 38.24 1.61 2 0 -5.75-999 ?-999 ?-999 ? O3 SO4 D 284s mGLY^D 97 -52.40 35.01 1.58 -51.70 35.39 0.98 -52.43 32.50 1.58 -52.01 31.44 1.99 -52.25 33.78 2.39-999.99-999.99-999.99 1 0 9.01-999 ?-999 ?-999 ? O3 SO4 D 284 mSER^D 98 -53.05 32.62 0.40 -53.36 33.55 0.20 -51.93 30.93 -1.00 -50.98 31.67 -1.27 -53.24 31.49 -0.50 -54.06 31.90 -1.74 2 0 11.37-999 ?-999 ?-999 ? O3 SO4 D 284 mARG^D 99 -51.90 29.62 -1.17 -52.77 29.15 -1.00 -50.84 28.21 -2.87 -51.85 27.59 -3.14 -50.69 28.95 -1.58 -50.30 27.98 -0.52 2 0 12.42-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 100 -49.79 28.26 -3.65 -49.03 28.80 -3.28 -48.36 27.03 -5.16 -47.59 26.90 -4.22 -49.76 27.59 -4.94-999.99-999.99-999.99 1 0 9.09-999 ?-999 ?-999 ? CL CL D 287 mPHE^D 101 -48.00 26.89 -6.43 -48.43 27.55 -7.05 -46.53 26.33 -8.24 -47.33 26.58 -9.16 -47.05 25.88 -6.88 -47.85 24.55 -6.89 3 0 8.44-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 102 -45.21 26.52 -8.36 -44.68 26.38 -7.53 -44.77 25.77 -10.61 -44.37 24.64 -10.32 -44.62 26.90 -9.63 -43.12 27.19 -9.50 3 0 8.51-999 ?-999 ?-999 ? CL CL D 287 mTHR^D 103 -45.33 26.08 -11.78 -45.61 27.03 -11.86 -44.53 25.26 -13.97 -44.39 24.38 -14.85 -45.52 25.10 -12.85 -46.98 25.17 -13.43 2 0 6.75-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 104 -43.86 26.40 -14.00 -44.00 27.00 -13.21 -42.47 28.12 -15.07 -42.69 28.86 -14.14 -43.00 26.70 -15.11-999.99-999.99-999.99 1 0 9.25-999 ?-999 ?-999 ? CL CL D 287 mLYS^D 105 -41.72 28.47 -16.10 -41.55 27.72 -16.74 -40.92 30.02 -17.74 -40.62 29.09 -18.45 -41.21 29.81 -16.26 -39.98 30.10 -15.38 2 0 10.84-999 ?-999 ?-999 ? K K D 288 mHIS^D 106 -41.04 31.26 -18.16 -41.20 31.91 -17.42 -40.02 32.83 -19.69 -40.23 33.86 -19.05 -40.95 31.63 -19.58 -42.36 31.94 -20.14 3 0 10.87-999 ?-999 ?-999 ? K K D 288 mGLY^D 107 -38.96 32.64 -20.48 -38.91 31.73 -20.89 -38.40 34.72 -21.72 -39.32 34.54 -22.43 -37.97 33.68 -20.71-999.99-999.99-999.99 1 0 13.87-999 ?-999 ?-999 ? K K D 288 mGLY^D 108 -37.71 35.85 -21.72 -36.94 35.83 -21.08 -38.76 38.01 -21.74 -38.14 38.91 -21.15 -38.04 36.99 -22.59-999.99-999.99-999.99 1 0 14.82-999 ?-999 ?-999 ? K K D 288 mVAL^D 109 -40.08 37.85 -21.64 -40.45 37.15 -22.25 -40.52 38.28 -19.25 -40.79 39.05 -18.33 -40.87 38.64 -20.69 -42.38 38.47 -20.90 3 0 12.19-999 ?-999 ?-999 ? K K D 288 mASN^D 110 -39.97 37.08 -19.06 -39.94 36.53 -19.90 -40.58 36.46 -16.69 -40.68 37.17 -15.68 -39.47 36.61 -17.75 -38.29 37.48 -17.27 2 0 12.28-999 ?-999 ?-999 ? K K D 288 mHIS^D 111 -41.43 35.51 -16.95 -41.26 35.03 -17.81 -42.32 33.83 -15.43 -41.93 32.87 -16.08 -42.52 35.19 -16.07 -43.86 35.20 -16.81 3 0 9.03-999 ?-999 ?-999 ? K K D 288 mVAL^D 112 -42.63 33.77 -14.15 -42.74 34.65 -13.70 -44.27 32.19 -13.39 -45.05 33.02 -13.02 -42.79 32.50 -13.49 -42.14 32.46 -12.11 3 0 9.33-999 ?-999 ?-999 ? K K D 288 mLEU^D 113 -44.65 30.96 -13.70 -43.88 30.33 -13.81 -46.44 29.72 -12.69 -45.68 28.89 -12.24 -46.04 30.57 -13.87 -46.23 29.81 -15.17 3 0 6.88-999 ?-999 ?-999 ? K K D 288 mVAL^D 114 -47.64 29.99 -12.17 -48.22 30.56 -12.75 -49.47 28.93 -10.90 -50.40 29.55 -11.47 -48.07 29.48 -10.85 -47.98 30.57 -9.75 3 0 5.86-999 ?-999 ?-999 ? CL CL D 287 mHIS^D 115 -49.62 27.74 -10.32 -48.76 27.31 -10.03 -51.41 27.41 -8.74 -50.77 27.00 -7.75 -50.91 27.14 -10.14 -50.86 25.63 -10.34 3 0 -3.78-999 ?-999 ?-999 ? CL CL D 287s mPHE^D 116 -52.58 28.03 -8.69 -52.85 28.43 -9.56 -54.69 27.36 -7.67 -55.13 27.21 -8.81 -53.40 28.10 -7.46 -53.75 29.56 -7.11 3 0 6.56-999 ?-999 ?-999 ? CL CL D 287 mGLU^D 117 -55.33 26.94 -6.58 -54.82 27.08 -5.73 -57.67 27.32 -7.31 -57.53 28.55 -7.21 -56.67 26.34 -6.66 -57.16 25.93 -5.27 2 0 8.32-999 ?-999 ?-999 ? CL CL D 287 mGLU^D 118 -58.66 26.78 -7.99 -58.73 25.79 -7.87 -60.23 28.72 -8.09 -60.42 29.81 -8.59 -59.53 27.59 -8.85 -60.60 26.74 -9.52 2 0 8.92-999 ?-999 ?-999 ? CL CL D 287 mGLU^D 119 -60.59 28.43 -6.85 -60.34 27.50 -6.58 -60.48 30.65 -5.73 -61.01 31.72 -5.53 -61.30 29.38 -5.97 -61.52 28.74 -4.59 2 0 12.35-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 120 -59.18 30.49 -5.71 -58.89 29.54 -5.86 -58.23 32.61 -6.63 -58.11 33.82 -6.40 -58.26 31.61 -5.49 -56.85 31.09 -5.26 3 0 11.50-999 ?-999 ?-999 ? CL CL D 287 mLEU^D 121 -58.35 32.11 -7.86 -58.63 31.15 -7.89 -58.98 34.14 -9.19 -58.57 35.21 -9.64 -58.08 32.93 -9.06 -58.21 32.09 -10.31 3 0 10.03-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 122 -60.22 33.95 -8.78 -60.40 33.02 -8.44 -61.05 36.08 -7.80 -61.73 37.08 -7.84 -61.24 34.98 -8.83-999.99-999.99-999.99 1 0 12.93-999 ?-999 ?-999 ? K K D 288 mLYS^D 123 -60.13 35.88 -6.86 -59.68 34.99 -6.91 -58.53 37.70 -6.17 -58.23 38.70 -5.53 -59.81 36.91 -5.85 -59.69 36.26 -4.48 2 0 11.23-999 ?-999 ?-999 ? O4 SO4 D 284 mLEU^D 124 -57.81 37.23 -7.18 -58.23 36.46 -7.66 -56.65 39.02 -8.39 -57.59 39.20 -9.16 -56.53 37.78 -7.53 -55.68 36.75 -8.28 3 0 10.29-999 ?-999 ?-999 ? O4 SO4 D 284 mMETD 125 -55.63 39.83 -8.28 -54.93 39.52 -7.64 -54.10 41.22 -9.52 -53.13 40.91 -8.79 -55.53 41.06 -9.02 -55.93 42.23 -8.11 2 0 9.62-999 ?-999 ?-999 ? O4 SO4 D 284 mVAL^D 126 -53.97 41.70 -10.75 -54.83 41.78 -11.25 -52.00 43.09 -10.37 -52.59 44.05 -9.91 -52.69 42.09 -11.32 -52.87 42.69 -12.77 3 0 10.34-999 ?-999 ?-999 ? K K D 288 mGLY^D 127 -50.72 42.85 -10.09 -50.34 42.06 -10.56 -49.97 43.13 -7.75 -49.30 43.66 -6.90 -49.96 43.68 -9.18-999.99-999.99-999.99 1 0 9.74-999 ?-999 ?-999 ? O4 SO4 D 284 mASP^D 128 -50.73 42.07 -7.47 -51.28 41.72 -8.24 -49.32 40.90 -5.94 -48.71 40.38 -6.87 -50.72 41.49 -6.13 -51.86 40.45 -5.89 2 0 7.23-999 ?-999 ?-999 ? O4 SO4 D 284 mLYS^D 129 -48.80 41.04 -4.73 -49.43 41.48 -4.09 -47.36 39.08 -4.15 -48.23 38.47 -3.54 -47.44 40.59 -4.37 -46.98 41.25 -3.09 2 0 7.89-999 ?-999 ?-999 ? O1 SO4 D 284 mILE^D 130 -46.26 38.52 -4.63 -45.58 39.18 -4.94 -44.70 36.72 -4.15 -43.73 37.33 -4.55 -46.05 37.07 -4.69 -46.10 36.60 -6.11 3 0 10.92-999 ?-999 ?-999 ? O1 SO4 D 284 mLEU^D 131 -44.68 35.75 -3.25 -45.60 35.44 -3.01 -43.30 33.74 -3.15 -44.19 32.90 -3.00 -43.48 35.18 -2.66 -43.58 35.13 -1.13 3 0 12.93-999 ?-999 ?-999 ? O1 SO4 D 284 mILE^D 132 -42.17 33.51 -3.81 -41.64 34.33 -4.04 -40.67 31.74 -3.17 -39.69 32.43 -2.97 -41.75 32.18 -4.17 -41.22 32.16 -5.56 3 0 14.45-999 ?-999 ?-999 ? K K A 289 mLYS^D 133 -40.90 30.61 -2.51 -41.80 30.21 -2.67 -38.98 29.17 -2.50 -39.21 27.97 -2.69 -39.88 30.04 -1.63 -40.49 29.29 -0.45 2 0 12.71-999 ?-999 ?-999 ? K K A 289 mALA^D 134 -37.97 29.84 -3.06 -37.83 30.76 -2.70 -36.20 28.20 -3.52 -35.55 28.44 -2.48 -37.15 29.24 -4.12 -36.42 30.29 -4.91 2 0 12.72-999 ?-999 ?-999 ? K K A 289 mTRP^D 135 -36.13 27.05 -4.19 -36.63 27.03 -5.06 -35.21 24.86 -4.78 -36.17 24.35 -5.35 -35.41 25.91 -3.68 -36.22 25.29 -2.54 3 0 14.03-999 ?-999 ?-999 ? K K A 289 mGLY^D 136 -33.95 24.52 -5.04 -33.28 25.08 -4.56 -32.35 23.64 -6.80 -31.72 22.67 -7.25 -33.60 23.43 -5.96-999.99-999.99-999.99 1 0 16.77-999 ?-999 ?-999 ? K K A 289 mGLN^D 137 -31.99 24.90 -7.04 -32.59 25.59 -6.65 -29.58 24.85 -6.91 -29.49 25.30 -5.74 -30.77 25.17 -7.82 -30.74 26.60 -8.32 2 0 16.35-999 ?-999 ?-999 ? K K A 289 mGLY^D 138 -28.68 24.05 -7.47 -28.85 23.89 -8.44 -27.71 21.97 -6.54 -26.79 21.30 -6.12 -27.56 23.46 -6.73-999.99-999.99-999.99 1 0 17.18-999 ?-999 ?-999 ? K K A 289 mLEU^D 139 -28.90 21.45 -6.79 -29.56 22.13 -7.11 -28.28 19.17 -7.49 -28.12 19.44 -8.69 -29.20 20.01 -6.62 -30.65 19.66 -6.99 3 0 19.74-999 ?-999 ?-999 ? K K A 289 mLYS^D 140 -27.67 18.18 -6.84 -27.88 18.18 -5.86 -27.21 15.79 -7.14 -27.63 15.54 -6.02 -26.79 17.20 -7.50 -25.31 17.40 -7.10 2 0 22.87-999 ?-999 ?-999 ? K K A 289 mLEU^D 141 -27.08 14.89 -8.10 -26.85 15.29 -8.98 -25.88 12.85 -7.56 -25.02 12.70 -8.44 -27.26 13.44 -7.87 -27.89 12.75 -9.09 3 0 22.30-999 ?-999 ?-999 ? O3 SO4 D 285 mLEU^D 142 -25.69 12.52 -6.29 -26.54 12.52 -5.76 -23.78 10.89 -6.32 -22.58 10.74 -6.37 -24.38 12.18 -5.75 -24.45 12.10 -4.21 3 0 24.93-999 ?-999 ?-999 ? O3 SO4 D 285 mASP^D 143 -24.64 9.98 -6.79 -25.59 10.23 -6.64 -24.21 8.85 -8.99 -23.87 7.90 -9.67 -24.18 8.75 -7.45 -25.01 7.56 -6.95 2 0 22.79-999 ?-999 ?-999 ? O3 SO4 D 285 mHIS^D 144 -24.59 10.00 -9.53 -24.82 10.70 -8.85 -24.13 11.59 -11.34 -24.85 12.45 -11.85 -24.68 10.21 -10.99 -26.13 10.06 -11.44 3 0 20.48-999 ?-999 ?-999 ? O1 SO4 D 285 mPRO^D 145 -22.83 11.80 -11.06 -22.34 10.99 -10.73 -22.33 13.72 -12.64 -22.28 14.91 -12.77 -22.23 13.12 -11.23 -20.76 12.89 -10.82 3 0 23.13-999 ?-999 ?-999 ? O1 SO4 D 285 mASP^D 146 -22.46 12.88 -13.65 -22.52 11.93 -13.35 -23.92 13.58 -15.56 -24.12 13.98 -16.70 -22.51 13.32 -15.05 -21.83 12.27 -15.93 2 0 21.01-999 ?-999 ?-999 ? O1 SO4 D 285 mVAL^D 147 -24.90 13.32 -14.68 -24.57 12.89 -13.84 -26.66 14.91 -14.15 -26.71 14.93 -12.91 -26.30 13.65 -14.92 -27.19 12.45 -14.49 3 0 18.66-999 ?-999 ?-999 ? O1 SO4 D 285 mLYS^D 148 -26.87 15.99 -14.88 -26.84 15.82 -15.86 -28.61 17.49 -14.09 -29.39 17.15 -14.97 -27.12 17.30 -14.26 -26.52 18.42 -15.12 2 0 20.85-999 ?-999 ?-999 ? O1 SO4 D 285 mVAL^D 149 -29.00 18.04 -12.95 -28.26 18.18 -12.29 -30.49 19.86 -12.34 -29.51 20.47 -11.93 -30.40 18.38 -12.70 -31.09 17.50 -11.66 3 0 20.81-999 ?-999 ?-999 ? O3 SO4 D 285 mMETD 150 -31.68 20.42 -12.55 -32.40 19.79 -12.84 -33.38 22.14 -12.45 -34.17 21.32 -12.94 -31.90 21.84 -12.37 -31.21 22.62 -13.48 2 0 20.73-999 ?-999 ?-999 ? CL CL D 287 mASN^D 151 -33.74 23.35 -12.02 -33.01 23.81 -11.51 -36.19 23.17 -11.57 -37.32 23.39 -11.87 -35.07 23.93 -12.26 -35.35 24.04 -13.77 2 0 17.26-999 ?-999 ?-999 ? CL CL D 287 mILE^D 152 -35.86 22.29 -10.62 -34.90 22.31 -10.34 -36.78 21.29 -8.52 -35.73 20.99 -7.93 -36.86 21.39 -10.05 -36.83 19.95 -10.67 3 0 16.41-999 ?-999 ?-999 ? CL CL D 287 mASP^D 153 -37.92 21.52 -7.89 -38.67 21.82 -8.49 -37.69 19.88 -6.14 -38.25 18.95 -6.74 -38.04 21.36 -6.47 -39.48 21.71 -6.06 2 0 16.53-999 ?-999 ?-999 ? CL CL D 287 mPRO^D 154 -36.72 19.66 -5.23 -36.34 20.47 -4.79 -37.42 17.36 -4.50 -37.39 16.16 -4.82 -36.30 18.30 -4.93 -35.32 18.47 -3.78 3 0 19.73-999 ?-999 ?-999 ? CL CL D 287 mASP^D 155 -38.40 17.88 -3.78 -38.30 18.85 -3.56 -40.38 16.63 -4.57 -40.81 15.46 -4.67 -39.53 17.02 -3.36 -40.36 17.67 -2.26 2 0 18.69-999 ?-999 ?-999 ? CL CL D 287 mLEU^D 156 -40.59 17.57 -5.50 -40.24 18.48 -5.27 -40.47 16.23 -7.59 -41.01 15.32 -8.21 -41.28 17.23 -6.75 -41.61 18.47 -7.58 3 0 15.70-999 ?-999 ?-999 ? CL CL D 287 mPHE^D 157 -39.15 16.43 -7.60 -38.87 17.23 -7.07 -38.43 14.07 -7.95 -38.40 13.21 -8.81 -38.23 15.56 -8.32 -36.78 15.97 -8.06 3 0 18.32-999 ?-999 ?-999 ? CL CL D 287 mGLU^D 158 -38.65 13.81 -6.66 -38.68 14.63 -6.09 -40.15 11.80 -6.58 -40.33 10.59 -6.37 -38.84 12.46 -6.14 -38.78 12.45 -4.59 2 0 19.49-999 ?-999 ?-999 ? O3 SO4 D 285 mLYS^D 159 -41.08 12.58 -7.14 -40.79 13.53 -7.26 -42.56 11.76 -9.04 -43.62 11.33 -9.50 -42.42 12.06 -7.55 -43.51 13.05 -7.16 2 0 18.25-999 ?-999 ?-999 ? CL CL D 287 mLEU^D 160 -41.49 11.96 -9.80 -40.66 12.19 -9.28 -41.45 10.43 -11.78 -41.46 10.21 -12.98 -41.56 11.85 -11.26 -40.47 12.69 -11.88 3 0 14.96-999 ?-999 ?-999 ? O3 SO4 D 285 mGLY^D 161 -41.36 9.46 -10.89 -41.37 9.78 -9.94 -39.87 7.68 -11.82 -39.71 6.69 -12.52 -41.25 8.05 -11.28-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? O3 SO4 D 285 mILE^D 162 -38.88 8.49 -11.48 -39.15 9.24 -10.88 -36.87 7.17 -11.13 -37.04 7.12 -9.90 -37.53 8.29 -11.96 -36.72 9.57 -11.89 3 0 12.56-999 ?-999 ?-999 ? O3 SO4 D 285 mGLN^D 163 -36.13 6.28 -11.78 -36.00 6.48 -12.75 -34.08 4.89 -11.50 -33.71 4.91 -12.68 -35.55 5.13 -11.13 -36.37 3.88 -11.52 2 0 12.87-999 ?-999 ?-999 ? O3 SO4 D 285 mGLU^D 164 -33.26 4.62 -10.48 -33.67 4.77 -9.58 -31.90 2.66 -10.94 -32.57 1.90 -10.25 -31.90 4.15 -10.67 -31.09 4.29 -9.39 2 0 14.74-999 ?-999 ?-999 ? O3 SO4 D 285 mLYS^D 165 -31.07 2.24 -11.89 -30.66 2.97 -12.43 -29.56 0.67 -13.00 -29.55 1.16 -14.12 -30.79 0.83 -12.11 -31.99 0.12 -12.77 2 0 14.31-999 ?-999 ?-999 ? O3 SO4 D 285 mASN^D 166 -28.57 -0.06 -12.51 -28.71 -0.33 -11.56 -26.48 0.79 -13.63 -25.78 0.81 -14.65 -27.38 -0.41 -13.31 -27.77 -1.11 -14.63 2 0 15.95-999 ?-999 ?-999 ? O1 SO4 D 285 mGLY^D 167 -26.50 1.79 -12.74 -27.10 1.62 -11.96 -26.30 3.94 -13.97 -25.56 4.71 -14.60 -25.72 3.03 -12.91-999.99-999.99-999.99 1 0 17.04-999 ?-999 ?-999 ? O1 SO4 D 285 mLYS^D 168 -27.62 3.85 -14.15 -28.05 3.20 -13.52 -29.69 5.06 -14.60 -30.21 4.43 -13.66 -28.37 4.61 -15.16 -28.69 3.74 -16.38 2 0 13.67-999 ?-999 ?-999 ? O1 SO4 D 285 mILE^D 169 -30.27 6.06 -15.25 -29.77 6.33 -16.07 -32.63 6.53 -15.87 -32.53 7.00 -16.98 -31.51 6.71 -14.82 -31.27 8.26 -14.60 3 0 12.24-999 ?-999 ?-999 ? O3 SO4 D 285 mHIS^D 170 -33.71 5.87 -15.46 -33.62 5.51 -14.53 -35.95 6.77 -15.93 -36.29 6.99 -14.76 -34.91 5.69 -16.27 -35.47 4.28 -16.04 3 0 8.79-999 ?-999 ?-999 ? O3 SO4 D 285 mVAL^D 171 -36.43 7.45 -16.96 -36.14 7.11 -17.86 -38.55 8.42 -17.63 -38.44 8.33 -18.84 -37.29 8.59 -16.78 -36.54 9.90 -17.13 3 0 8.82-999 ?-999 ?-999 ? O3 SO4 D 285 mPRO^D 172 -39.74 8.34 -17.00 -39.68 8.27 -16.00 -41.23 9.68 -18.49 -41.18 10.76 -17.85 -40.99 8.37 -17.75 -42.06 8.14 -16.67 3 0 7.75-999 ?-999 ?-999 ? O3 SO4 D 285 mVAL^D 173 -41.53 9.57 -19.78 -41.54 8.62 -20.10 -43.03 10.45 -21.55 -43.30 9.32 -21.84 -41.82 10.73 -20.66 -40.56 11.11 -21.53 3 0 7.97-999 ?-999 ?-999 ? O4 SO4 D 285 mVAL^D 174 -43.76 11.47 -21.96 -43.48 12.35 -21.58 -44.42 11.25 -24.35 -45.04 10.66 -25.22 -44.90 11.28 -22.90 -45.99 12.37 -22.74 3 0 8.83-999 ?-999 ?-999 ? O4 SO4 D 285 mALA^D 175 -43.29 11.90 -24.61 -42.87 12.32 -23.80 -41.28 12.24 -25.91 -40.79 12.81 -24.94 -42.76 11.97 -25.97 -43.42 13.06 -26.78 2 0 8.19-999 ?-999 ?-999 ? O4 SO4 D 285 mLYS^D 176 -40.62 11.85 -26.98 -41.20 11.35 -27.63 -39.13 12.96 -28.47 -39.57 12.55 -29.53 -39.20 12.10 -27.22 -38.42 10.80 -27.42 2 0 -8.04-999 ?-999 ?-999 ? O4 SO4 D 285s mILE^D 177 -38.56 14.15 -28.31 -38.11 14.26 -27.43 -37.23 15.34 -30.00 -36.21 15.52 -29.31 -38.59 15.21 -29.31 -38.94 16.55 -28.63 3 0 8.62-999 ?-999 ?-999 ? CL CL D 286 mPRO^D 178 -37.19 15.23 -31.33 -38.05 15.00 -31.79 -35.37 16.82 -31.85 -36.14 17.79 -31.72 -35.93 15.43 -32.03 -36.29 15.25 -33.51 3 0 4.81-999 ?-999 ?-999 ? CL CL D 286 mALA^D 179 -34.04 16.91 -31.91 -33.58 16.03 -32.00 -33.90 19.20 -32.79 -34.15 20.34 -32.38 -33.32 18.16 -31.84 -31.83 17.94 -32.11 2 0 4.21-999 ?-999 ?-999 ? CL CL D 286 mHIS^D 180 -34.14 18.81 -34.03 -33.96 17.84 -34.20 -36.04 20.34 -34.81 -36.48 21.24 -35.53 -34.63 19.77 -35.05 -34.59 19.21 -36.46 3 0 -4.44-999 ?-999 ?-999 ? CL CL D 286s mMETD 181 -36.75 19.81 -33.80 -36.31 19.03 -33.35 -37.96 21.45 -32.37 -38.96 22.08 -32.04 -38.05 20.33 -33.40 -38.97 19.19 -32.92 2 0 7.39-999 ?-999 ?-999 ? CL CL D 286 mMETD 182 -36.76 21.71 -31.85 -36.05 21.08 -32.17 -36.11 24.08 -31.65 -35.22 24.05 -32.50 -36.52 22.80 -30.92 -35.42 22.43 -29.94 2 0 9.12-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 183 -36.72 25.20 -31.26 -37.32 25.06 -30.46 -36.21 27.59 -30.90 -35.19 27.52 -30.22 -36.56 26.50 -31.90-999.99-999.99-999.99 1 0 11.85-999 ?-999 ?-999 ? CL CL D 286 mSER^D 184 -37.08 28.59 -30.81 -37.91 28.42 -31.34 -36.35 29.54 -28.61 -36.94 28.76 -27.86 -36.88 29.82 -30.02 -38.19 30.61 -29.95 2 0 15.51-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 185 -35.23 30.18 -28.28 -34.85 30.73 -29.03 -33.29 29.32 -26.96 -32.53 29.37 -25.99 -34.61 30.08 -26.95-999.99-999.99-999.99 1 0 16.57-999 ?-999 ?-999 ? CL CL D 286 mILE^D 186 -33.01 28.59 -28.04 -33.76 28.47 -28.68 -30.67 29.19 -28.12 -30.86 30.23 -28.74 -31.68 28.03 -28.21 -31.47 27.26 -29.57 3 0 14.04-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 187 -29.62 29.00 -27.34 -29.59 28.12 -26.87 -28.70 30.90 -26.00 -27.80 31.66 -25.71 -28.59 30.02 -27.23-999.99-999.99-999.99 1 0 16.68-999 ?-999 ?-999 ? CL CL D 286 mALA^D 188 -29.81 30.81 -25.28 -30.51 30.21 -25.66 -28.73 31.22 -23.10 -28.22 30.12 -23.14 -29.93 31.56 -24.01 -31.30 31.26 -23.32 2 0 19.44-999 ?-999 ?-999 ? CL CL D 286 mSER^D 189 -28.24 32.21 -22.36 -28.77 33.05 -22.43 -27.08 30.82 -20.65 -26.09 30.13 -20.49 -27.04 32.03 -21.53 -26.85 33.22 -20.58 2 0 21.86-999 ?-999 ?-999 ? CL CL D 286 mSER^D 190 -28.22 30.58 -20.04 -28.97 31.16 -20.36 -29.70 28.87 -19.13 -30.75 29.52 -19.14 -28.36 29.55 -19.02 -28.24 30.14 -17.60 2 0 21.61-999 ?-999 ?-999 ? CL CL D 286 mSER^D 191 -29.64 27.55 -19.17 -28.71 27.20 -19.30 -31.52 26.81 -17.69 -32.65 26.33 -17.55 -30.81 26.70 -19.04 -30.37 25.23 -19.26 2 0 19.57-999 ?-999 ?-999 ? CL CL D 286 mALA^D 192 -30.86 27.39 -16.70 -29.92 27.63 -16.95 -32.46 28.80 -15.38 -33.16 29.01 -14.39 -31.47 27.64 -15.38 -30.41 27.92 -14.31 2 0 20.76-999 ?-999 ?-999 ? CL CL D 287 mSER^D 193 -32.47 29.58 -16.44 -31.99 29.24 -17.25 -34.18 31.10 -17.45 -34.73 32.19 -17.55 -33.18 30.86 -16.34 -32.17 32.03 -16.22 2 0 18.39-999 ?-999 ?-999 ? K K D 288 mTHR^D 194 -34.47 30.06 -18.22 -33.98 29.22 -18.02 -35.99 28.82 -19.77 -35.51 27.74 -19.43 -35.44 30.17 -19.27 -34.82 30.89 -20.48 2 0 16.42-999 ?-999 ?-999 ? K K D 288 mASP^D 195 -37.02 28.92 -20.59 -37.41 29.84 -20.62 -37.06 27.95 -22.83 -36.50 28.95 -23.22 -37.53 27.81 -21.36 -39.05 27.81 -21.28 2 0 15.58-999 ?-999 ?-999 ? K K D 288 mTYR^D 196 -37.26 26.89 -23.60 -37.45 26.05 -23.10 -38.27 26.19 -25.74 -38.83 25.28 -25.15 -37.19 26.99 -25.07 -35.78 26.71 -25.67 3 0 15.80-999 ?-999 ?-999 ? CL CL D 286 mASP^D 197 -38.56 26.56 -26.98 -37.87 27.15 -27.40 -39.65 24.89 -28.49 -38.67 24.73 -29.23 -39.79 26.14 -27.65 -40.40 27.26 -28.52 2 0 14.73-999 ?-999 ?-999 ? CL CL D 286 mILE^D 198 -40.65 24.03 -28.37 -41.22 24.18 -27.56 -41.70 23.55 -30.47 -42.86 23.92 -30.27 -40.90 22.96 -29.34 -41.77 21.80 -28.76 3 0 12.52-999 ?-999 ?-999 ? CL CL D 286 mMETD 199 -41.13 23.63 -31.66 -40.23 23.20 -31.74 -42.66 23.35 -33.60 -42.62 23.37 -34.82 -41.83 24.31 -32.75 -40.89 25.13 -33.61 2 0 12.85-999 ?-999 ?-999 ? CL CL D 286 mALA^D 200 -43.47 22.55 -32.92 -43.35 22.60 -31.93 -45.76 22.45 -33.62 -46.27 22.88 -32.58 -44.43 21.69 -33.59 -44.54 20.33 -32.86 2 0 13.42-999 ?-999 ?-999 ? CL CL D 286 mSER^D 201 -46.30 22.60 -34.83 -45.74 22.22 -35.56 -48.78 22.46 -34.58 -49.81 23.02 -34.23 -47.59 23.26 -35.07 -47.77 23.51 -36.58 2 0 13.67-999 ?-999 ?-999 ? CL CL E 286 mASN^D 202 -48.63 21.14 -34.62 -47.73 20.88 -34.98 -48.94 19.08 -33.36 -47.79 18.73 -33.65 -49.63 20.15 -34.19 -50.22 19.39 -35.38 2 0 13.71-999 ?-999 ?-999 ? CL CL E 286 mPRO^D 203 -49.63 18.52 -32.35 -50.56 18.88 -32.20 -48.68 16.17 -32.38 -47.72 15.46 -32.08 -49.01 17.46 -31.56 -50.03 17.19 -30.46 3 0 16.22-999 ?-999 ?-999 ? CL CL E 286 mGLU^D 204 -49.43 15.94 -33.44 -50.18 16.59 -33.55 -47.76 14.96 -35.00 -47.13 13.94 -35.31 -49.16 14.83 -34.35 -50.24 14.73 -35.45 2 0 16.80-999 ?-999 ?-999 ? CL CL D 286 mASP^D 205 -47.27 16.19 -35.17 -47.91 16.93 -34.94 -44.85 15.78 -34.70 -43.68 15.57 -35.09 -45.89 16.38 -35.65 -45.55 17.83 -35.95 2 0 13.47-999 ?-999 ?-999 ? CL CL D 286 mLEU^D 206 -45.26 15.53 -33.46 -46.21 15.79 -33.28 -44.69 13.42 -32.28 -44.14 12.77 -31.40 -44.38 14.91 -32.47 -44.50 15.66 -31.12 3 0 12.33-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 207 -45.58 12.89 -33.11 -45.95 13.53 -33.78 -46.89 11.15 -31.86 -47.02 9.97 -31.50 -45.96 11.48 -33.03-999.99-999.99-999.99 1 0 12.31-999 ?-999 ?-999 ? O4 SO4 D 285 mVAL^D 208 -47.53 12.17 -31.28 -47.30 13.06 -31.67 -49.83 12.64 -30.49 -49.89 13.62 -31.23 -48.48 11.98 -30.16 -47.88 12.53 -28.83 3 0 12.60-999 ?-999 ?-999 ? O4 SO4 D 285 mALA^D 209 -50.91 12.09 -29.92 -50.70 11.29 -29.35 -52.42 13.98 -29.44 -53.20 14.81 -29.92 -52.26 12.61 -30.11 -53.27 11.61 -29.56 2 0 15.75-999 ?-999 ?-999 ? O4 SO4 D 285 mASP^D 210 -51.69 14.20 -28.36 -51.07 13.45 -28.13 -50.47 15.70 -26.83 -49.69 14.80 -26.53 -51.77 15.42 -27.58 -52.96 15.35 -26.61 2 0 16.46-999 ?-999 ?-999 ? O4 SO4 D 285 mLEU^D 211 -50.24 16.99 -26.56 -50.85 17.63 -27.02 -49.83 18.37 -24.71 -50.45 19.34 -25.14 -49.18 17.40 -25.67 -48.05 18.09 -26.45 3 0 15.25-999 ?-999 ?-999 ? CL CL D 287 mLYS^D 212 -49.64 18.11 -23.42 -49.04 17.33 -23.26 -49.27 19.75 -21.56 -48.12 19.42 -21.31 -50.26 18.86 -22.35 -50.91 17.88 -21.38 2 0 11.60-999 ?-999 ?-999 ? CL CL D 287 mLEU^D 213 -49.80 20.85 -21.10 -50.71 21.05 -21.47 -48.82 20.81 -18.93 -49.71 20.12 -18.43 -49.12 21.69 -20.15 -50.02 22.88 -19.80 3 0 8.52-999 ?-999 ?-999 ? CL CL D 287 mGLY^D 214 -47.55 20.78 -18.53 -46.95 21.38 -19.06 -46.42 18.68 -17.81 -45.84 17.98 -16.98 -47.09 19.97 -17.41-999.99-999.99-999.99 1 0 8.91-999 ?-999 ?-999 ? CL CL D 287 mASP^D 215 -46.51 18.35 -19.09 -46.93 19.05 -19.66 -44.50 16.97 -19.45 -43.79 17.97 -19.69 -46.03 17.05 -19.58 -46.41 16.78 -21.06 2 0 12.56-999 ?-999 ?-999 ? CL CL D 287 mILE^D 216 -44.03 15.78 -19.09 -44.73 15.11 -18.84 -42.21 14.86 -20.39 -42.78 13.87 -20.85 -42.63 15.47 -19.05 -42.32 14.54 -17.89 3 0 12.92-999 ?-999 ?-999 ? O4 SO4 D 285 mVAL^D 217 -41.20 15.49 -21.00 -40.81 16.24 -20.46 -39.19 14.96 -22.32 -38.50 15.47 -21.46 -40.70 15.13 -22.33 -41.00 16.19 -23.41 3 0 11.12-999 ?-999 ?-999 ? O4 SO4 D 285 mALA^D 218 -38.71 14.23 -23.32 -39.41 13.75 -23.85 -37.02 14.93 -24.88 -37.87 14.97 -25.78 -37.28 14.12 -23.60 -36.84 12.69 -23.78 2 0 10.17-999 ?-999 ?-999 ? O4 SO4 D 285 mILE^D 219 -35.86 15.59 -24.90 -35.38 15.58 -24.02 -34.07 15.46 -26.45 -33.10 15.35 -25.65 -35.32 16.26 -26.08 -34.97 17.75 -25.80 3 0 9.67-999 ?-999 ?-999 ? CL CL D 286 mGLN^D 220 -34.10 14.88 -27.64 -34.95 15.02 -28.15 -31.89 14.99 -28.74 -32.20 15.98 -29.46 -32.98 14.10 -28.12 -33.44 13.02 -29.10 2 0 7.43-999 ?-999 ?-999 ? CL CL D 286 mASP^D 221 -30.65 14.65 -28.41 -30.61 13.96 -27.69 -29.22 16.68 -28.67 -28.53 17.40 -29.41 -29.44 15.22 -28.99 -29.37 14.95 -30.49 2 0 7.02-999 ?-999 ?-999 ? CL CL D 286 mHIS^D 222 -29.75 17.10 -27.52 -30.35 16.43 -27.09 -28.88 18.32 -25.59 -29.39 17.62 -24.69 -29.48 18.44 -26.98 -30.74 19.33 -26.92 3 0 9.17-999 ?-999 ?-999 ? CL CL D 286 mASP^D 223 -27.78 19.05 -25.43 -27.45 19.47 -26.27 -27.49 20.61 -23.61 -27.33 21.59 -24.33 -27.12 19.23 -24.14 -25.60 19.05 -24.30 2 0 12.79-999 ?-999 ?-999 ? CL CL D 286 mASN^D 224 -27.96 20.65 -22.37 -27.96 19.75 -21.94 -27.74 22.13 -20.33 -28.33 22.71 -19.40 -28.44 21.86 -21.69 -29.94 21.71 -21.47 2 0 15.37-999 ?-999 ?-999 ? CL CL D 286 mSER^D 225 -26.49 21.69 -20.24 -26.14 21.32 -21.10 -25.42 23.20 -18.56 -25.37 23.52 -17.36 -25.70 21.75 -18.99 -24.36 21.02 -19.17 2 0 18.58-999 ?-999 ?-999 ? CL CL D 286 mTYR^D 226 -25.17 24.03 -19.57 -25.26 23.61 -20.47 -25.81 26.31 -20.15 -26.91 26.51 -19.70 -24.81 25.44 -19.38 -23.30 25.65 -19.72 3 0 20.05-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 227 -25.44 26.80 -21.31 -24.48 26.66 -21.52 -27.43 26.52 -22.82 -27.30 25.29 -22.74 -26.41 27.49 -22.18-999.99-999.99-999.99 1 0 18.49-999 ?-999 ?-999 ? CL CL D 286 mVAL^D 228 -28.44 27.11 -23.47 -28.34 28.10 -23.58 -29.37 25.78 -25.37 -28.93 26.46 -26.29 -29.58 26.34 -23.97 -30.89 27.18 -23.94 3 0 15.65-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 229 -29.68 24.50 -25.51 -29.75 24.01 -24.65 -28.69 23.54 -27.69 -28.75 23.61 -28.92 -29.89 23.90 -26.83-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? CL CL D 286 mLYS^D 230 -27.60 23.12 -27.05 -27.68 23.13 -26.05 -26.70 21.36 -28.44 -26.96 20.35 -27.76 -26.40 22.70 -27.77 -25.20 22.56 -26.81 2 0 11.79-999 ?-999 ?-999 ? CL CL D 286 mTYR^D 231 -26.68 21.35 -29.77 -26.56 22.24 -30.21 -25.60 19.23 -30.24 -24.48 19.63 -30.51 -26.82 20.09 -30.49 -26.98 20.26 -31.99 3 0 8.48-999 ?-999 ?-999 ? CL CL D 286 mARG^D 232 -25.82 18.03 -29.71 -26.75 17.86 -29.40 -25.33 15.69 -29.69 -26.10 15.30 -28.85 -24.74 17.08 -29.60 -23.93 17.25 -28.30 2 0 9.64-999 ?-999 ?-999 ? CL CL D 286 mLYS^D 233 -24.89 14.96 -30.69 -24.19 15.42 -31.24 -25.09 12.70 -29.76 -23.94 12.57 -29.33 -25.39 13.61 -30.97 -24.76 13.11 -32.25 2 0 8.58-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 234 -26.15 12.13 -29.21 -27.01 12.33 -29.68 -26.37 11.96 -26.70 -26.50 11.29 -25.69 -26.05 11.29 -28.03-999.99-999.99-999.99 1 0 10.72-999 ?-999 ?-999 ? CL CL D 286 mALA^D 235 -26.47 13.28 -26.70 -26.19 13.73 -27.55 -28.46 13.74 -25.39 -29.13 13.40 -26.37 -26.95 14.00 -25.51 -26.66 15.48 -25.59 2 0 11.37-999 ?-999 ?-999 ? CL CL D 286 mVAL^D 236 -28.97 13.85 -24.18 -28.29 13.96 -23.45 -30.73 14.80 -22.81 -29.96 14.93 -21.86 -30.40 13.82 -23.94 -30.90 12.38 -23.67 3 0 11.72-999 ?-999 ?-999 ? CL CL D 286 mSER^D 237 -31.84 15.50 -22.98 -32.27 15.37 -23.87 -33.80 15.94 -21.60 -34.49 15.29 -22.41 -32.37 16.39 -21.95 -32.34 17.85 -22.41 2 0 13.35-999 ?-999 ?-999 ? CL CL D 286 mILE^D 238 -34.17 16.20 -20.35 -33.43 16.56 -19.78 -36.11 17.35 -19.49 -35.43 18.16 -18.86 -35.55 15.98 -19.87 -35.61 15.00 -18.69 3 0 13.40-999 ?-999 ?-999 ? O4 SO4 D 285 mGLY^D 239 -37.34 17.63 -19.90 -37.78 16.94 -20.48 -39.45 18.77 -19.24 -40.09 17.74 -19.47 -37.97 18.88 -19.50-999.99-999.99-999.99 1 0 15.64-999 ?-999 ?-999 ? O4 SO4 D 285 mVAL^D 240 -40.01 19.91 -18.85 -39.35 20.66 -18.77 -42.08 21.06 -19.52 -41.52 22.14 -19.76 -41.44 20.03 -18.58 -41.70 20.53 -17.16 3 0 13.32-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 241 -43.24 20.74 -20.05 -43.58 19.83 -19.81 -44.66 22.77 -20.08 -45.45 22.49 -19.17 -43.94 21.68 -20.91 -44.90 21.00 -21.89 3 0 11.88-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 242 -44.38 24.03 -20.41 -43.92 24.13 -21.29 -45.70 26.21 -20.12 -46.30 26.97 -19.38 -44.75 25.16 -19.52 -43.49 25.86 -18.90 3 0 9.50-999 ?-999 ?-999 ? CL CL D 287 mHIS^D 243 -45.82 26.27 -21.44 -45.22 25.64 -21.94 -47.37 26.67 -23.36 -46.89 25.67 -23.90 -46.77 27.22 -22.06 -46.15 28.64 -22.26 3 0 9.31-999 ?-999 ?-999 ? K K D 288 mSER^D 244 -48.40 27.37 -23.86 -48.55 28.26 -23.42 -48.56 26.95 -26.31 -47.60 27.61 -26.46 -49.23 26.85 -24.95 -50.55 27.61 -25.07 2 0 10.60-999 ?-999 ?-999 ? K K D 288 mALA^D 245 -49.16 26.29 -27.28 -49.92 25.73 -26.96 -48.75 27.82 -29.14 -49.38 28.71 -28.49 -48.76 26.37 -28.69 -49.67 25.50 -29.60 2 0 12.54-999 ?-999 ?-999 ? CL CL E 286 mCYH^D 246 -48.06 28.05 -30.24 -47.77 27.21 -30.70 -47.98 29.46 -32.21 -47.89 28.47 -32.88 -47.77 29.40 -30.71 -46.33 29.75 -30.39 2 0 12.40-999 ?-999 ?-999 ? CL CL E 286 mVAL^D 247 -48.22 30.65 -32.74 -48.09 31.41 -32.10 -47.49 31.23 -35.09 -47.59 31.06 -36.29 -48.63 30.80 -34.15 -49.90 31.78 -34.24 3 0 11.21-999 ?-999 ?-999 ? CL CL E 286 mSER^D 248 -46.42 31.81 -34.52 -46.46 31.85 -33.52 -44.22 31.30 -35.57 -44.03 30.35 -34.80 -45.30 32.35 -35.29 -44.66 33.51 -34.52 2 0 14.81-999 ?-999 ?-999 ? CL CL E 286 mALA^D 249 -43.47 31.52 -36.65 -43.77 32.31 -37.18 -41.35 30.56 -35.88 -40.95 31.58 -35.27 -42.33 30.68 -37.03 -41.59 31.27 -38.26 2 0 17.74-999 ?-999 ?-999 ? CL CL E 286 mGLY^D 250 -40.96 29.31 -35.59 -41.46 28.59 -36.09 -40.38 28.98 -33.22 -39.58 28.80 -32.35 -39.90 29.04 -34.63-999.99-999.99-999.99 1 0 15.10-999 ?-999 ?-999 ? CL CL D 286 mHIS^D 251 -41.70 29.10 -33.01 -42.23 29.24 -33.85 -43.25 27.87 -31.48 -43.70 27.26 -32.42 -42.30 29.02 -31.66 -43.04 30.31 -31.27 3 0 16.80-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 252 -43.54 27.57 -30.21 -43.09 28.14 -29.53 -44.37 26.20 -28.40 -43.77 26.96 -27.65 -44.45 26.49 -29.87-999.99-999.99-999.99 1 0 16.09-999 ?-999 ?-999 ? CL CL E 286 mPRO^D 253 -44.98 25.11 -27.94 -45.39 24.51 -28.62 -43.58 24.97 -25.86 -42.64 24.32 -26.32 -44.98 24.92 -26.48 -45.60 23.54 -26.30 3 0 14.31-999 ?-999 ?-999 ? K K D 288 mGLY^D 254 -43.45 25.72 -24.79 -44.30 26.15 -24.48 -41.82 24.81 -23.18 -42.69 24.23 -22.55 -42.18 25.92 -24.15-999.99-999.99-999.99 1 0 13.91-999 ?-999 ?-999 ? K K D 288 mVAL^D 255 -40.52 24.57 -23.06 -39.94 25.20 -23.58 -38.94 24.07 -21.33 -38.01 24.73 -21.78 -39.99 23.50 -22.25 -39.39 22.38 -23.12 3 0 15.14-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 256 -39.12 23.80 -20.04 -40.01 23.42 -19.81 -37.33 22.72 -18.76 -37.92 21.73 -18.38 -38.07 24.04 -19.05 -38.62 24.64 -17.78 3 0 15.22-999 ?-999 ?-999 ? CL CL D 287 mVAL^D 257 -36.01 22.75 -18.94 -35.66 23.63 -19.24 -34.99 21.33 -17.22 -34.75 22.26 -16.44 -35.18 21.59 -18.72 -33.81 21.77 -19.40 3 0 17.73-999 ?-999 ?-999 ? CL CL D 286 mILE^D 258 -35.12 20.08 -16.83 -35.39 19.46 -17.57 -33.72 18.66 -15.30 -33.19 18.44 -14.23 -34.90 19.65 -15.44 -36.21 19.05 -14.79 3 0 18.54-999 ?-999 ?-999 ? CL CL D 287 mMETD 259 -33.30 18.07 -16.41 -33.81 18.34 -17.23 -31.48 17.04 -17.77 -32.09 17.20 -18.84 -32.19 17.10 -16.41 -32.70 15.71 -16.00 2 0 17.16-999 ?-999 ?-999 ? O4 SO4 D 285 mTHR^D 260 -30.17 16.84 -17.73 -29.78 16.74 -16.81 -28.14 15.93 -18.72 -27.53 15.94 -17.63 -29.40 16.77 -18.94 -29.11 18.18 -19.55 2 0 16.65-999 ?-999 ?-999 ? CL CL D 286 mGLY^D 261 -27.81 15.13 -19.73 -28.44 15.15 -20.51 -26.52 13.46 -20.98 -27.03 13.87 -22.02 -26.63 14.28 -19.71-999.99-999.99-999.99 1 0 16.71-999 ?-999 ?-999 ? CL CL D 286 mASP^D 262 -25.87 12.30 -20.87 -25.55 12.11 -19.94 -26.69 10.28 -22.11 -27.25 9.84 -21.11 -25.64 11.40 -22.02 -24.21 10.81 -21.95 2 0 15.22-999 ?-999 ?-999 ? O1 SO4 D 285 mGLU^D 263 -26.96 9.84 -23.34 -26.49 10.35 -24.06 -27.42 7.42 -22.92 -28.24 6.55 -22.65 -27.86 8.72 -23.59 -27.98 8.48 -25.09 2 0 11.71-999 ?-999 ?-999 ? O1 SO4 D 285 mSER^D 264 -26.14 7.27 -22.64 -25.56 8.01 -22.98 -26.09 6.06 -20.41 -25.98 5.03 -19.74 -25.65 6.10 -21.88 -24.12 6.06 -21.87 2 0 13.04-999 ?-999 ?-999 ? O1 SO4 D 285 mLYS^D 265 -26.57 7.19 -19.90 -26.68 7.92 -20.58 -28.38 7.64 -18.22 -28.86 7.38 -17.14 -26.91 7.34 -18.49 -26.09 8.48 -17.87 2 0 13.46-999 ?-999 ?-999 ? O1 SO4 D 285 mILE^D 266 -29.04 8.25 -19.20 -28.48 8.37 -20.02 -31.24 8.00 -20.16 -30.95 8.16 -21.34 -30.44 8.71 -19.09 -30.56 10.23 -19.29 3 0 11.06-999 ?-999 ?-999 ? O1 SO4 D 285 mLEU^D 267 -32.23 7.22 -19.73 -32.35 7.25 -18.74 -34.49 6.87 -20.48 -35.18 6.49 -19.52 -33.05 6.38 -20.63 -32.90 4.88 -20.33 3 0 7.30-999 ?-999 ?-999 ? O1 SO4 D 285 mPRO^D 268 -34.93 7.74 -21.42 -34.25 8.07 -22.08 -37.19 6.97 -21.85 -36.86 6.29 -22.82 -36.33 8.14 -21.43 -36.40 9.24 -22.48 3 0 6.28-999 ?-999 ?-999 ? O4 SO4 D 285 mGLU^D 269 -38.27 6.75 -21.13 -38.40 7.40 -20.38 -40.59 6.17 -21.58 -41.12 6.80 -20.66 -39.18 5.63 -21.44 -39.00 4.49 -20.42 2 0 -3.20-999 ?-999 ?-999 ? O3 SO4 D 285s mGLU^D 270 -41.14 5.95 -22.77 -40.60 5.33 -23.35 -43.52 5.92 -22.46 -43.63 4.71 -22.43 -42.39 6.56 -23.22 -42.61 6.28 -24.70 2 0 -3.83-999 ?-999 ?-999 ? O4 SO4 D 285s mVAL^D 271 -44.36 6.75 -21.86 -44.11 7.71 -21.91 -46.73 7.04 -21.70 -46.57 8.07 -22.40 -45.53 6.26 -21.18 -45.40 6.38 -19.62 3 0 7.00-999 ?-999 ?-999 ? O3 SO4 D 285 mGLU^D 272 -47.90 6.55 -21.35 -47.86 5.70 -20.83 -49.29 8.60 -21.04 -49.76 9.55 -21.66 -49.14 7.23 -21.70 -50.33 6.39 -21.28 2 0 10.31-999 ?-999 ?-999 ? O4 SO4 D 285 mARG^D 273 -48.92 8.66 -19.77 -48.50 7.82 -19.41 -47.93 10.14 -18.08 -47.50 9.27 -17.35 -49.11 9.87 -18.98 -50.40 9.76 -18.17 2 0 -12.38-999 ?-999 ?-999 ? O4 SO4 D 285s mALA^D 274 -47.39 11.35 -18.17 -47.76 11.89 -18.92 -46.52 13.35 -17.19 -46.05 14.09 -18.08 -46.35 11.83 -17.25 -44.95 11.42 -17.70 2 0 12.57-999 ?-999 ?-999 ? O3 SO4 D 285 mASN^D 275 -47.23 13.80 -16.16 -47.42 13.10 -15.46 -47.59 15.68 -14.65 -48.08 15.02 -13.74 -47.68 15.20 -16.08 -49.10 15.33 -16.63 2 0 12.18-999 ?-999 ?-999 ? CL CL D 287 mILE^D 276 -46.92 16.82 -14.45 -46.62 17.28 -15.28 -47.98 17.62 -12.31 -47.97 17.58 -11.07 -46.68 17.29 -13.09 -45.73 18.48 -13.05 3 0 10.51-999 ?-999 ?-999 ? CL CL D 287 mSER^D 277 -49.08 17.91 -13.02 -48.95 17.91 -14.02 -50.81 17.06 -11.49 -51.52 17.25 -10.53 -50.36 18.21 -12.37 -51.46 18.49 -13.37 2 0 8.35-999 ?-999 ?-999 ? CL CL D 287 mASP^D 278 -50.39 15.84 -11.83 -49.85 15.81 -12.67 -50.06 14.72 -9.63 -50.47 13.98 -8.74 -50.72 14.67 -11.02 -50.31 13.37 -11.72 2 0 11.97-999 ?-999 ?-999 ? CL CL D 287 mTYR^D 279 -49.06 15.57 -9.43 -48.88 16.18 -10.20 -48.33 16.93 -7.47 -47.44 17.24 -6.70 -48.33 15.58 -8.16 -46.88 15.11 -8.36 3 0 12.59-999 ?-999 ?-999 ? CL CL D 287 mLEU^D 280 -49.36 17.72 -7.70 -50.05 17.32 -8.30 -49.12 19.13 -5.60 -49.93 18.73 -4.75 -49.47 19.05 -7.10 -50.88 19.59 -7.35 3 0 10.08-999 ?-999 ?-999 ? CL CL D 287 mHIS^E 0 -79.35 29.47 -31.97 -80.30 29.35 -32.27 -76.88 29.14 -32.52 -76.80 27.96 -32.81 -77.92 29.66 -31.51 -77.69 29.02 -30.13 3 0 18.33-999 ?-999 ?-999 ? CL CL E 286 mMETE 1 -76.07 30.08 -32.99 -76.25 30.97 -32.58 -73.90 28.98 -33.48 -73.53 29.09 -32.33 -75.02 29.85 -34.00 -74.40 31.18 -34.36 2 0 15.28-999 ?-999 ?-999 ? CL CL E 286 mARG^E 2 -73.34 28.13 -34.35 -73.80 28.08 -35.23 -70.93 28.27 -33.91 -70.60 28.98 -34.86 -72.14 27.34 -33.99 -71.81 26.23 -35.00 2 0 12.56-999 ?-999 ?-999 ? CL CL E 286 mTHR^E 3 -70.28 28.24 -32.76 -70.71 27.67 -32.06 -67.89 28.12 -32.05 -68.06 26.95 -31.67 -69.04 28.99 -32.55 -69.22 30.10 -31.53 2 0 9.40-999 ?-999 ?-999 ? CL CL E 286 mASN^E 4 -66.72 28.74 -31.98 -66.72 29.65 -32.40 -65.37 28.58 -29.91 -64.24 28.64 -29.41 -65.55 28.14 -31.36 -64.32 28.50 -32.18 2 0 -6.45-999 ?-999 ?-999 ? CL CL E 286s mLYS^E 5 -66.47 28.94 -29.26 -67.31 28.82 -29.79 -65.47 28.62 -27.00 -64.75 29.10 -26.15 -66.43 29.47 -27.88 -67.82 29.62 -27.23 2 0 9.00-999 ?-999 ?-999 ? CL CL E 286 mASP^E 6 -65.46 27.33 -27.25 -66.07 27.06 -27.99 -63.03 26.58 -26.56 -62.31 26.12 -25.65 -64.59 26.43 -26.49 -64.81 24.94 -26.95 2 0 9.34-999 ?-999 ?-999 ? CL CL E 286 mARG^E 7 -62.51 27.10 -27.67 -63.19 27.25 -28.39 -60.68 28.76 -27.21 -59.50 29.14 -27.20 -61.09 27.41 -27.84 -60.74 27.44 -29.33 2 0 6.52-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 8 -61.67 29.52 -26.75 -62.55 29.06 -26.65 -60.74 31.04 -25.06 -61.00 30.29 -24.16 -61.42 30.92 -26.41 -62.73 31.67 -26.41 3 0 7.83-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 9 -59.83 31.98 -24.98 -59.73 32.51 -25.82 -59.65 33.41 -23.00 -59.92 34.45 -23.58 -59.06 32.23 -23.75 -57.57 32.51 -24.08 3 0 10.32-999 ?-999 ?-999 ? K K D 288 mARG^E 10 -59.82 33.24 -21.69 -59.58 32.32 -21.38 -59.21 34.71 -19.85 -58.61 33.89 -19.14 -60.32 34.28 -20.81 -61.53 33.79 -20.00 2 0 9.75-999 ?-999 ?-999 ? K K D 288 mILE^E 11 -58.97 36.00 -19.81 -59.69 36.56 -20.21 -57.94 37.88 -18.50 -58.77 38.68 -18.90 -57.74 36.53 -19.21 -56.63 36.67 -20.30 3 0 7.37-999 ?-999 ?-999 ? K K D 288 mSER^E 12 -57.20 38.11 -17.42 -56.56 37.38 -17.22 -56.75 40.52 -17.39 -55.57 40.54 -17.66 -57.33 39.34 -16.63 -56.54 39.27 -15.32 2 0 8.31-999 ?-999 ?-999 ? K K D 288 mVAL^E 13 -57.60 41.51 -17.65 -58.55 41.29 -17.44 -57.42 43.88 -17.19 -58.52 44.11 -16.78 -57.16 42.78 -18.20 -57.87 43.09 -19.54 3 0 10.94-999 ?-999 ?-999 ? K K D 288 mVAL^E 14 -56.37 44.56 -16.78 -55.52 44.32 -17.25 -56.31 47.00 -16.19 -55.68 47.33 -17.21 -56.49 45.56 -15.74 -55.57 45.28 -14.63 3 0 13.10-999 ?-999 ?-999 ? K K D 288 mGLY^E 15 -56.92 47.85 -15.39 -57.50 47.42 -14.70 -57.12 49.97 -14.21 -57.12 49.37 -13.16 -56.77 49.28 -15.52-999.99-999.99-999.99 1 0 13.02-999 ?-999 ?-999 ? O4 SO4 E 283 mGLU^E 16 -57.46 51.25 -14.34 -57.38 51.59 -15.27 -58.86 53.11 -13.72 -58.85 53.43 -14.91 -57.90 52.07 -13.20 -56.73 52.78 -12.53 2 0 11.65-999 ?-999 ?-999 ? O1 SO4 E 284 mILE^E 17 -59.70 53.64 -12.84 -59.62 53.29 -11.90 -59.87 55.90 -13.64 -59.02 56.37 -12.87 -60.65 54.65 -13.26 -61.72 54.99 -12.22 3 0 8.78-999 ?-999 ?-999 ? K K E 287 mALA^E 18 -60.17 56.41 -14.83 -60.95 55.95 -15.26 -60.02 58.78 -14.96 -61.22 58.82 -14.63 -59.47 57.49 -15.48 -59.70 57.46 -17.05 2 0 7.96-999 ?-999 ?-999 ? K K E 287 mPRO^E 19 -59.16 59.84 -14.86 -58.19 59.67 -15.01 -60.46 61.72 -15.73 -60.37 61.20 -16.82 -59.69 61.14 -14.54 -58.43 61.98 -14.30 3 0 8.46-999 ?-999 ?-999 ? K K E 287 mALA^E 20 -61.28 62.73 -15.49 -61.48 62.87 -14.52 -60.58 64.20 -17.24 -59.70 64.66 -16.53 -61.80 63.55 -16.61 -62.75 64.58 -16.16 2 0 7.34-999 ?-999 ?-999 ? K K E 287 mLYS^E 21 -60.52 64.20 -18.56 -61.34 63.83 -19.00 -59.75 65.81 -20.21 -60.77 65.72 -20.90 -59.34 64.68 -19.28 -58.68 63.57 -20.11 2 0 9.88-999 ?-999 ?-999 ? K K E 287 mMETE 22 -58.94 66.87 -20.19 -58.25 66.83 -19.47 -57.64 68.54 -21.41 -56.88 68.85 -20.48 -59.03 67.98 -21.14 -59.88 69.14 -20.62 2 0 12.73-999 ?-999 ?-999 ? K K E 287 mARG^E 23 -57.31 68.65 -22.68 -58.01 68.33 -23.31 -56.06 70.71 -23.24 -55.05 71.33 -23.37 -56.01 69.21 -23.09 -55.60 68.64 -24.42 2 0 15.25-999 ?-999 ?-999 ? O4 SO4 C 283 mSER^E 24 -57.27 71.26 -23.24 -57.99 70.57 -23.19 -58.88 72.92 -22.62 -59.73 72.03 -22.62 -57.54 72.70 -23.31 -57.69 73.17 -24.79 2 0 17.83-999 ?-999 ?-999 ? K K E 287 mPRO^E 25 -59.11 74.12 -22.05 -58.33 74.75 -21.98 -61.46 74.44 -22.79 -62.64 74.15 -22.63 -60.47 74.39 -21.60 -60.36 75.76 -20.93 3 0 17.52-999 ?-999 ?-999 ? K K E 287 mTYR^E 26 -60.96 74.79 -23.97 -59.96 74.90 -23.98 -61.92 73.76 -26.04 -60.96 73.04 -26.29 -61.80 74.99 -25.14 -61.28 76.14 -26.01 3 0 18.68-999 ?-999 ?-999 ? K K E 287 mSER^E 27 -63.13 73.54 -26.53 -63.84 74.09 -26.09 -63.74 73.41 -28.85 -64.58 74.30 -28.77 -63.38 72.60 -27.61 -64.54 71.68 -27.24 2 0 17.42-999 ?-999 ?-999 ? K K E 287 mVAL^E 28 -63.08 73.12 -29.98 -62.44 72.36 -29.88 -64.40 73.21 -32.02 -64.35 72.01 -32.25 -63.28 73.86 -31.23 -62.03 73.88 -32.17 3 0 20.59-999 ?-999 ?-999 ? K K E 287 mTHR^E 29 -65.38 74.00 -32.44 -65.26 74.97 -32.19 -66.23 73.47 -34.69 -65.20 73.95 -35.19 -66.51 73.51 -33.19 -67.79 74.40 -33.01 2 0 21.35-999 ?-999 ?-999 ? K K E 287 mTHR^E 30 -67.18 72.91 -35.42 -67.93 72.57 -34.85 -67.28 74.17 -37.53 -66.86 74.37 -38.67 -67.15 72.80 -36.89 -68.28 71.87 -37.43 2 0 23.68-999 ?-999 ?-999 ? K K E 287 mGLU^E 31 -67.82 75.13 -36.77 -68.15 74.79 -35.89 -66.70 77.39 -36.83 -66.70 78.59 -37.08 -67.91 76.55 -37.19 -69.15 77.23 -36.60 2 0 21.13-999 ?-999 ?-999 ? CL CL C 286 mGLY^E 32 -65.68 76.79 -36.24 -65.84 75.82 -36.07 -64.62 78.41 -34.67 -63.96 79.42 -34.57 -64.46 77.51 -35.88-999.99-999.99-999.99 1 0 21.99-999 ?-999 ?-999 ? CL CL C 286 mTHR^E 33 -65.54 78.06 -33.78 -66.07 77.26 -34.06 -65.34 77.84 -31.34 -65.09 76.63 -31.51 -65.76 78.76 -32.50 -67.25 79.21 -32.34 2 0 18.79-999 ?-999 ?-999 ? CL CL C 286 mVAL^E 34 -65.23 78.42 -30.15 -65.47 79.40 -30.14 -65.90 77.63 -27.97 -66.64 78.57 -27.78 -64.80 77.68 -28.99 -63.49 78.21 -28.35 3 0 18.90-999 ?-999 ?-999 ? CL CL C 286 mARG^E 35 -65.97 76.50 -27.30 -65.31 75.82 -27.60 -66.17 75.72 -25.05 -65.21 75.01 -25.26 -66.93 76.29 -26.22 -68.00 75.31 -26.67 2 0 17.69-999 ?-999 ?-999 ? CL CL C 286 mVAL^E 36 -66.59 76.04 -23.83 -67.30 76.74 -23.82 -67.05 74.41 -22.05 -68.01 74.79 -21.37 -66.04 75.40 -22.63 -65.66 76.39 -21.50 3 0 17.53-999 ?-999 ?-999 ? K K E 287 mILE^E 37 -66.82 73.13 -22.32 -65.94 72.97 -22.77 -66.99 70.82 -21.51 -65.85 70.63 -21.91 -67.76 72.07 -21.97 -68.71 71.75 -23.14 3 0 14.15-999 ?-999 ?-999 ? K K E 287 mPRO^E 38 -67.61 70.00 -20.65 -68.50 70.32 -20.33 -66.77 67.81 -21.40 -67.53 67.84 -22.37 -67.02 68.73 -20.22 -68.10 68.11 -19.27 3 0 10.46-999 ?-999 ?-999 ? K K E 287 mVAL^E 39 -65.73 66.98 -21.28 -65.30 67.03 -20.38 -65.26 64.63 -21.81 -66.17 64.23 -21.13 -65.26 66.08 -22.35 -63.87 66.51 -22.90 3 0 8.88-999 ?-999 ?-999 ? K K E 287 mLEU^E 40 -64.20 63.89 -22.08 -63.44 64.42 -22.46 -63.46 62.13 -20.50 -62.98 63.02 -19.80 -64.14 62.45 -21.84 -63.48 61.74 -23.05 3 0 6.17-999 ?-999 ?-999 ? K K E 287 mGLY^E 41 -63.47 60.85 -20.15 -63.95 60.26 -20.81 -63.83 60.34 -17.78 -65.01 60.58 -17.91 -62.87 60.35 -18.95-999.99-999.99-999.99 1 0 -4.56-999 ?-999 ?-999 ? K K E 287s mGLY^E 42 -63.26 60.04 -16.63 -62.32 59.72 -16.69 -65.05 59.17 -15.13 -65.28 58.21 -15.89 -63.96 60.19 -15.39-999.99-999.99-999.99 1 0 -4.31-999 ?-999 ?-999 ? K K E 287s mILE^E 43 -65.69 59.39 -13.99 -65.19 59.98 -13.36 -68.00 59.92 -14.10 -68.09 61.02 -13.52 -67.00 58.84 -13.67 -67.17 58.56 -12.18 3 0 4.35-999 ?-999 ?-999 ? K K E 287 mTHR^E 44 -68.77 59.62 -15.12 -68.57 58.73 -15.54 -71.13 60.14 -14.90 -71.65 59.06 -15.14 -69.81 60.53 -15.56 -69.92 60.51 -17.08 2 0 -4.28-999 ?-999 ?-999 ? K K E 287s mTYR^E 45 -71.62 61.00 -14.02 -71.17 61.89 -14.04 -74.12 60.62 -13.76 -75.00 59.94 -13.27 -72.74 60.64 -13.13 -72.78 61.61 -11.93 3 0 7.87-999 ?-999 ?-999 ? K K E 287 mASN^E 46 -74.34 61.39 -14.83 -73.53 61.85 -15.21 -75.82 61.15 -16.83 -76.78 61.53 -17.46 -75.69 61.52 -15.36 -76.22 62.94 -15.14 2 0 9.05-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 47 -74.83 60.44 -17.36 -74.06 60.28 -16.74 -74.53 58.46 -18.69 -73.48 58.09 -18.22 -74.88 59.94 -18.74 -73.90 60.68 -19.69 3 0 6.81-999 ?-999 ?-999 ? CL CL E 285 mLYS^E 48 -75.42 57.63 -19.19 -76.19 58.08 -19.64 -75.67 55.49 -20.37 -76.34 56.07 -21.24 -75.27 56.19 -19.08 -76.08 55.65 -17.90 2 0 -3.58-999 ?-999 ?-999 ? CL CL E 285s mVAL^E 49 -75.24 54.26 -20.52 -74.67 53.92 -19.78 -77.14 53.44 -21.75 -77.77 53.24 -20.74 -75.61 53.48 -21.70 -74.98 52.06 -21.64 3 0 4.12-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 50 -77.72 53.68 -22.93 -77.07 53.82 -23.69 -79.64 55.16 -23.30 -80.68 55.38 -23.88 -79.14 53.73 -23.13-999.99-999.99-999.99 1 0 7.63-999 ?-999 ?-999 ? CL CL E 285 mASP^E 51 -78.88 56.13 -22.78 -78.10 55.80 -22.24 -78.90 57.98 -24.43 -78.12 57.35 -25.14 -79.20 57.56 -23.00 -78.41 58.50 -22.06 2 0 8.67-999 ?-999 ?-999 ? CL CL E 285 mSER^E 52 -79.55 59.06 -24.85 -80.25 59.39 -24.22 -77.75 60.04 -26.23 -77.14 60.46 -25.25 -79.24 59.69 -26.14 -80.06 60.94 -26.38 2 0 11.71-999 ?-999 ?-999 ? CL CL E 285 mALA^E 53 -77.17 59.83 -27.42 -77.76 59.35 -28.07 -75.76 61.79 -27.86 -74.70 62.41 -27.79 -75.80 60.27 -27.71 -75.27 59.61 -28.99 2 0 11.91-999 ?-999 ?-999 ? CL CL E 285 mTYR^E 54 -76.92 62.36 -28.15 -77.69 61.71 -28.17 -77.73 64.54 -27.27 -78.14 63.99 -26.24 -77.07 63.78 -28.42 -77.82 64.03 -29.72 3 0 14.99-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 55 -77.80 65.84 -27.44 -77.36 66.16 -28.28 -77.76 66.91 -25.14 -78.42 67.28 -24.15 -78.46 66.71 -26.48-999.99-999.99-999.99 1 0 16.48-999 ?-999 ?-999 ? K K E 287 mTRP^E 56 -76.46 66.65 -25.07 -76.08 66.22 -25.89 -74.78 68.14 -24.21 -74.29 68.19 -25.33 -75.69 67.00 -23.85 -74.90 65.79 -23.27 3 0 13.51-999 ?-999 ?-999 ? K K E 287 mALA^E 57 -74.62 69.08 -23.28 -75.22 68.97 -22.49 -72.24 69.61 -23.02 -71.75 69.75 -21.89 -73.63 70.16 -23.43 -74.07 71.39 -22.65 2 0 14.49-999 ?-999 ?-999 ? K K E 287 mGLY^E 58 -71.63 68.93 -23.99 -72.12 68.97 -24.86 -69.84 67.70 -25.13 -70.51 67.81 -26.14 -70.37 68.21 -23.80-999.99-999.99-999.99 1 0 11.80-999 ?-999 ?-999 ? K K E 287 mASP^E 59 -68.63 67.15 -25.11 -68.22 67.13 -24.20 -67.36 65.29 -25.93 -66.81 65.17 -24.84 -67.94 66.64 -26.30 -66.81 67.63 -26.72 2 0 11.65-999 ?-999 ?-999 ? K K E 287 mHIS^E 60 -67.51 64.27 -26.78 -68.09 64.46 -27.57 -67.18 62.40 -25.15 -66.38 61.67 -24.52 -66.83 62.97 -26.52 -65.26 63.12 -26.61 3 0 9.61-999 ?-999 ?-999 ? K K E 287 mVAL^E 61 -68.36 62.73 -24.66 -68.94 63.25 -25.29 -68.86 60.83 -23.26 -69.50 60.22 -24.14 -68.73 62.33 -23.29 -70.00 63.08 -22.76 3 0 6.76-999 ?-999 ?-999 ? K K E 287 mGLU^E 62 -68.18 60.21 -22.28 -67.68 60.83 -21.67 -69.13 58.39 -21.02 -68.97 58.87 -19.87 -68.16 58.75 -22.15 -66.75 58.24 -21.86 2 0 -4.32-999 ?-999 ?-999 ? K K E 287s mPRO^E 63 -70.14 57.55 -21.33 -70.20 57.23 -22.27 -70.41 56.31 -19.20 -69.45 55.56 -19.48 -71.08 57.16 -20.28 -72.12 56.32 -21.03 3 0 4.75-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 64 -70.92 56.44 -17.99 -71.62 57.14 -17.90 -69.05 55.87 -16.54 -68.64 57.01 -16.44 -70.48 55.62 -16.90-999.99-999.99-999.99 1 0 -3.83-999 ?-999 ?-999 ? CL CL E 285s mVAL^E 65 -68.31 54.78 -16.39 -68.77 53.95 -16.69 -65.96 54.53 -16.95 -66.09 53.56 -17.68 -66.95 54.78 -15.84 -66.80 53.71 -14.74 3 0 4.31-999 ?-999 ?-999 ? K K E 287 mSER^E 66 -65.04 55.47 -17.12 -65.17 56.26 -16.52 -62.73 54.77 -17.35 -62.34 55.21 -16.27 -63.94 55.39 -18.06 -63.58 56.77 -18.57 2 0 -4.33-999 ?-999 ?-999 ? K K E 287s mVAL^E 67 -62.19 53.74 -17.97 -62.60 53.56 -18.86 -59.91 53.07 -18.36 -60.05 52.86 -19.58 -61.10 52.94 -17.42 -61.52 51.45 -17.29 3 0 8.09-999 ?-999 ?-999 ? K K E 287 mMETE 68 -58.76 53.43 -17.79 -58.82 53.59 -16.80 -56.50 52.64 -17.99 -56.67 52.04 -16.91 -57.54 53.59 -18.51 -57.05 55.03 -18.38 2 0 10.62-999 ?-999 ?-999 ? K K E 287 mALA^E 69 -55.41 52.56 -18.74 -55.42 53.17 -19.53 -53.47 52.25 -17.27 -53.46 53.44 -17.11 -54.29 51.66 -18.41 -53.41 51.41 -19.68 2 0 10.34-999 ?-999 ?-999 ? O4 SO4 E 283 mARG^E 70 -52.81 51.38 -16.49 -53.02 50.43 -16.70 -50.66 52.54 -15.99 -50.07 53.36 -15.31 -51.87 51.80 -15.43 -51.37 50.59 -14.63 2 0 7.62-999 ?-999 ?-999 ? O4 SO4 E 283 mARG^E 71 -50.29 52.18 -17.22 -50.89 51.50 -17.63 -49.24 52.41 -19.40 -49.99 51.53 -19.81 -49.13 52.72 -17.90 -47.84 52.10 -17.31 2 0 5.17-999 ?-999 ?-999 ? O4 SO4 E 283 mLYS^E 72 -48.45 53.10 -20.21 -47.76 53.64 -19.73 -48.51 51.66 -22.27 -49.28 51.30 -23.15 -48.61 53.06 -21.67 -47.60 53.97 -22.36 2 0 7.18-999 ?-999 ?-999 ? O4 SO4 E 283 mGLU^E 73 -47.58 50.89 -21.76 -47.08 51.36 -21.02 -48.47 48.56 -22.05 -48.59 47.52 -22.76 -47.28 49.51 -22.20 -46.09 48.99 -21.37 2 0 7.99-999 ?-999 ?-999 ? O4 SO4 E 283 mGLU^E 74 -49.35 48.92 -21.14 -49.10 49.76 -20.66 -51.84 48.59 -21.63 -52.92 48.03 -21.47 -50.57 48.13 -20.86 -50.83 48.12 -19.35 2 0 9.54-999 ?-999 ?-999 ? O4 SO4 E 283 mGLU^E 75 -51.69 49.60 -22.47 -50.76 49.96 -22.54 -53.32 49.18 -24.33 -54.54 48.97 -24.48 -52.84 50.13 -23.23 -52.53 51.51 -23.82 2 0 11.67-999 ?-999 ?-999 ? O4 SO4 E 283 mILE^E 76 -52.38 48.63 -25.09 -51.45 48.91 -24.85 -53.58 46.51 -25.72 -54.66 46.31 -26.26 -52.72 47.70 -26.20 -51.49 47.26 -27.05 3 0 14.45-999 ?-999 ?-999 ? O4 SO4 E 283 mPRO^E 77 -53.14 45.75 -24.71 -52.24 45.99 -24.33 -55.34 45.10 -23.63 -56.35 44.47 -23.88 -54.00 44.65 -24.23 -53.12 43.95 -23.18 3 0 13.46-999 ?-999 ?-999 ? K K D 288 mLEU^E 78 -55.34 46.20 -22.87 -54.43 46.57 -22.68 -57.60 47.00 -23.53 -58.75 46.59 -23.49 -56.60 46.78 -22.38 -56.36 48.11 -21.64 3 0 15.17-999 ?-999 ?-999 ? K K D 288 mMETE 79 -57.14 47.68 -24.55 -56.16 47.89 -24.49 -58.31 46.93 -26.59 -59.39 46.92 -27.21 -57.99 48.07 -25.65 -57.34 49.20 -26.43 2 0 15.73-999 ?-999 ?-999 ? K K E 287 mTHR^E 80 -57.40 45.97 -26.71 -56.61 46.08 -26.11 -58.47 43.76 -27.08 -59.41 43.33 -27.73 -57.58 44.86 -27.65 -56.23 44.30 -28.18 2 0 16.69-999 ?-999 ?-999 ? K K D 288 mLEU^E 81 -58.24 43.35 -25.84 -57.60 43.92 -25.32 -60.24 42.40 -24.73 -61.03 41.47 -24.61 -58.87 42.15 -25.33 -57.95 41.46 -24.30 3 0 14.09-999 ?-999 ?-999 ? K K D 288 mSER^E 82 -60.48 43.64 -24.30 -59.72 44.27 -24.43 -62.87 43.98 -24.70 -62.84 44.64 -25.74 -61.74 44.02 -23.68 -61.65 45.42 -23.03 2 0 15.71-999 ?-999 ?-999 ? CL CL E 285 mCYH^E 83 -63.88 43.18 -24.39 -63.78 42.71 -23.51 -66.31 43.53 -24.63 -66.50 43.42 -23.42 -65.03 43.02 -25.28 -65.19 41.55 -25.63 2 0 14.89-999 ?-999 ?-999 ? CL CL E 285 mILE^E 84 -67.16 44.11 -25.46 -66.85 44.14 -26.41 -69.21 43.52 -24.36 -69.35 42.44 -24.91 -68.43 44.65 -25.02 -69.19 45.32 -26.17 3 0 11.96-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 85 -69.71 43.79 -23.16 -69.54 44.72 -22.83 -69.59 42.04 -21.40 -70.15 41.32 -20.55 -70.43 42.79 -22.40-999.99-999.99-999.99 1 0 11.65-999 ?-999 ?-999 ? CL CL E 285 mASN^E 86 -68.27 42.19 -21.46 -67.93 42.79 -22.18 -67.67 41.99 -19.09 -67.96 43.17 -18.89 -67.42 41.47 -20.49 -65.91 41.62 -20.74 2 0 13.39-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 87 -67.49 41.08 -18.15 -67.25 40.18 -18.49 -66.44 42.26 -16.25 -65.28 42.09 -16.64 -67.61 41.37 -16.75 -67.66 40.04 -16.04 2 0 13.32-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 88 -66.79 43.23 -15.41 -67.77 43.25 -15.23 -65.99 44.15 -13.27 -67.08 44.24 -12.76 -65.84 44.17 -14.80 -66.04 45.60 -15.30 3 0 12.30-999 ?-999 ?-999 ? CL CL E 285 mILE^E 89 -64.88 43.97 -12.56 -64.06 43.86 -13.12 -64.04 45.08 -10.51 -62.87 45.28 -10.89 -64.89 43.94 -11.09 -64.34 42.61 -10.53 3 0 12.10-999 ?-999 ?-999 ? O3 SO4 E 284 mVAL^E 90 -64.63 45.81 -9.57 -65.59 45.60 -9.41 -63.07 46.14 -7.81 -63.59 45.38 -6.97 -63.93 46.84 -8.85 -64.90 47.89 -8.23 3 0 9.13-999 ?-999 ?-999 ? O3 SO4 E 284 mMETE 91 -61.77 46.42 -7.84 -61.54 47.16 -8.47 -60.16 46.53 -5.86 -59.38 45.99 -5.11 -60.78 45.72 -7.01 -59.64 45.23 -7.91 2 0 6.27-999 ?-999 ?-999 ? O3 SO4 E 284 mSER^E 92 -60.45 47.81 -5.77 -61.00 48.13 -6.54 -61.03 49.76 -4.43 -61.90 49.97 -5.26 -60.02 48.66 -4.65 -58.65 49.31 -4.91 2 0 -3.55-999 ?-999 ?-999 ? O3 SO4 E 284s mGLY^E 93 -60.89 50.46 -3.31 -60.15 50.14 -2.72 -63.01 51.18 -2.30 -63.19 50.06 -1.89 -61.72 51.58 -2.98-999.99-999.99-999.99 1 0 -3.38-999 ?-999 ?-999 ? O2 SO4 E 284s mASP^E 94 -63.92 52.13 -2.15 -63.68 52.98 -2.61 -66.18 51.01 -2.04 -67.07 50.54 -1.40 -65.16 51.92 -1.39 -65.89 53.25 -1.18 2 0 5.64-999 ?-999 ?-999 ? O2 SO4 E 284 mALA^E 95 -66.08 50.84 -3.35 -65.33 51.34 -3.77 -66.36 48.62 -4.44 -66.82 47.90 -5.33 -67.02 49.97 -4.08 -67.57 50.70 -5.34 2 0 7.58-999 ?-999 ?-999 ? O2 SO4 E 284 mLYS^E 96 -65.29 48.29 -3.72 -65.03 48.98 -3.04 -65.54 45.87 -3.92 -66.28 45.71 -2.97 -64.58 47.04 -3.93 -63.49 46.81 -2.88 2 0 -5.86-999 ?-999 ?-999 ? O2 SO4 E 284s mGLY^E 97 -65.53 45.08 -4.99 -64.90 45.38 -5.70 -67.58 44.08 -6.02 -68.25 43.11 -6.38 -66.37 43.89 -5.10-999.99-999.99-999.99 1 0 9.31-999 ?-999 ?-999 ? O2 SO4 E 284 mSER^E 98 -67.88 45.33 -6.35 -67.29 46.01 -5.91 -68.65 45.21 -8.68 -67.51 45.26 -9.14 -68.96 45.66 -7.26 -69.29 47.15 -7.24 2 0 11.49-999 ?-999 ?-999 ? O2 SO4 E 284 mARG^E 99 -69.68 44.74 -9.37 -70.55 44.77 -8.89 -70.30 45.06 -11.72 -71.40 45.48 -11.45 -69.50 44.24 -10.72 -69.80 42.74 -10.86 2 0 12.46-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 100 -69.70 45.25 -12.88 -68.78 44.84 -12.91 -69.99 45.25 -15.31 -69.53 44.13 -15.30 -70.29 45.96 -14.00-999.99-999.99-999.99 1 0 9.07-999 ?-999 ?-999 ? CL CL E 285 mPHE^E 101 -70.29 45.91 -16.42 -70.64 46.83 -16.25 -69.56 46.40 -18.76 -69.90 47.57 -18.76 -70.13 45.36 -17.75 -71.44 44.75 -18.25 3 0 8.59-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 102 -68.65 45.93 -19.60 -68.41 44.97 -19.46 -69.15 47.17 -21.60 -69.87 46.32 -22.09 -68.08 46.78 -20.63 -66.98 46.06 -21.39 3 0 8.64-999 ?-999 ?-999 ? CL CL E 285 mTHR^E 103 -69.29 48.49 -21.82 -68.67 49.06 -21.28 -69.62 49.43 -24.07 -70.28 49.56 -25.08 -70.27 49.03 -22.77 -71.08 50.19 -22.17 2 0 6.84-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 104 -68.30 49.63 -24.05 -67.85 49.37 -23.19 -66.17 50.46 -24.91 -65.69 50.24 -23.80 -67.61 50.17 -25.20-999.99-999.99-999.99 1 0 9.39-999 ?-999 ?-999 ? CL CL E 285 mLYS^E 105 -65.48 50.97 -25.92 -65.98 50.99 -26.78 -63.83 52.51 -26.75 -64.47 52.55 -27.79 -64.10 51.45 -25.73 -63.07 50.31 -25.80 2 0 10.84-999 ?-999 ?-999 ? K K E 287 mHIS^E 106 -62.87 53.38 -26.41 -62.35 53.12 -25.60 -61.09 54.75 -27.33 -60.35 54.87 -26.35 -62.60 54.61 -27.15 -63.22 55.85 -26.45 3 0 10.84-999 ?-999 ?-999 ? K K E 287 mGLY^E 107 -60.65 54.71 -28.59 -61.37 54.59 -29.27 -58.72 56.27 -28.86 -59.49 57.22 -28.74 -59.26 54.83 -28.95-999.99-999.99-999.99 1 0 13.87-999 ?-999 ?-999 ? K K E 287 mGLY^E 108 -57.40 56.41 -28.88 -56.90 55.56 -29.03 -56.32 57.85 -27.27 -55.19 57.50 -26.92 -56.74 57.71 -28.71-999.99-999.99-999.99 1 0 14.80-999 ?-999 ?-999 ? K K E 287 mVAL^E 109 -57.24 58.29 -26.42 -58.05 58.64 -26.88 -56.99 56.83 -24.39 -56.44 56.59 -23.29 -57.03 58.25 -24.95 -58.11 59.06 -24.20 3 0 12.10-999 ?-999 ?-999 ? K K E 287 mASN^E 110 -57.61 55.91 -25.12 -58.10 56.31 -25.90 -58.29 54.12 -23.52 -57.69 53.66 -22.52 -57.59 54.46 -24.84 -56.17 53.88 -24.89 2 0 12.27-999 ?-999 ?-999 ? K K E 287 mHIS^E 111 -59.60 54.35 -23.54 -59.91 54.74 -24.41 -61.43 52.97 -22.74 -61.96 52.88 -23.86 -60.49 54.08 -22.42 -61.33 55.30 -22.06 3 0 8.98-999 ?-999 ?-999 ? K K E 287 mVAL^E 112 -61.62 52.12 -21.75 -60.99 52.21 -20.98 -63.78 51.63 -20.93 -63.57 52.13 -19.83 -62.64 51.12 -21.79 -62.12 49.74 -21.32 3 0 9.34-999 ?-999 ?-999 ? K K E 287 mLEU^E 113 -65.01 51.52 -21.45 -65.05 50.97 -22.28 -67.01 51.15 -20.09 -67.21 50.08 -20.61 -66.17 52.18 -20.80 -66.99 52.97 -21.84 3 0 6.96-999 ?-999 ?-999 ? K K E 287 mVAL^E 114 -67.48 51.47 -18.89 -67.36 52.43 -18.63 -69.41 50.97 -17.38 -69.53 52.11 -16.86 -68.11 50.48 -18.03 -67.14 50.02 -16.95 3 0 5.86-999 ?-999 ?-999 ? CL CL E 285 mHIS^E 115 -70.39 50.10 -17.39 -70.20 49.27 -17.90 -71.73 49.61 -15.39 -71.68 48.39 -15.36 -71.64 50.34 -16.70 -72.83 49.91 -17.55 3 0 -3.78-999 ?-999 ?-999 ? CL CL E 285s mPHE^E 116 -71.87 50.38 -14.32 -71.71 51.35 -14.50 -73.61 50.34 -12.63 -74.09 51.36 -13.12 -72.22 49.87 -13.01 -71.25 50.37 -11.95 3 0 6.47-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 117 -74.24 49.63 -11.71 -73.80 48.77 -11.47 -75.25 51.48 -10.47 -74.16 51.78 -9.98 -75.49 50.11 -11.12 -76.05 49.13 -10.09 2 0 8.26-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 118 -76.29 52.29 -10.51 -77.13 51.85 -10.83 -75.63 53.92 -8.74 -74.81 54.79 -8.55 -76.21 53.70 -10.14 -77.60 54.36 -10.25 2 0 8.76-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 119 -76.08 53.11 -7.78 -76.75 52.45 -8.11 -74.09 53.01 -6.23 -73.47 53.59 -5.32 -75.62 53.18 -6.38 -76.42 52.18 -5.49 2 0 12.23-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 120 -73.49 52.24 -7.13 -74.12 51.83 -7.78 -71.24 53.31 -7.47 -70.19 53.55 -6.92 -72.04 52.02 -7.15 -71.70 50.93 -8.18 3 0 11.35-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 121 -71.78 54.14 -8.35 -72.73 53.91 -8.58 -70.61 56.29 -7.86 -69.56 56.87 -7.95 -71.04 55.29 -8.91 -71.86 56.01 -9.99 3 0 9.88-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 122 -71.47 56.47 -6.86 -72.29 55.91 -6.92 -70.16 56.93 -4.79 -69.76 57.66 -3.91 -71.21 57.40 -5.77-999.99-999.99-999.99 1 0 13.01-999 ?-999 ?-999 ? K K E 287 mLYS^E 123 -69.74 55.69 -4.93 -70.20 55.20 -5.66 -67.32 55.08 -4.76 -66.29 54.83 -4.12 -68.68 55.12 -4.07 -69.11 53.70 -3.67 2 0 10.75-999 ?-999 ?-999 ? O2 SO4 E 284 mLEU^E 124 -67.34 55.30 -6.08 -68.23 55.55 -6.45 -65.30 56.44 -6.85 -65.77 57.56 -6.63 -66.16 55.18 -6.91 -66.55 54.91 -8.38 3 0 10.27-999 ?-999 ?-999 ? O2 SO4 E 284 mMETE 125 -64.00 56.21 -7.09 -63.77 55.26 -7.28 -62.09 56.99 -8.23 -61.73 55.84 -8.49 -63.03 57.25 -7.07 -62.27 57.21 -5.75 2 0 10.21-999 ?-999 ?-999 ? O1 SO4 E 284 mVAL^E 126 -61.68 58.08 -8.90 -62.16 58.92 -8.64 -59.39 57.44 -9.30 -59.02 57.77 -8.17 -60.64 58.06 -9.92 -60.35 59.51 -10.44 3 0 10.27-999 ?-999 ?-999 ? K K E 287 mGLY^E 127 -58.77 56.52 -10.04 -59.16 56.39 -10.95 -57.97 54.40 -8.96 -57.12 53.62 -8.72 -57.63 55.76 -9.53-999.99-999.99-999.99 1 0 9.62-999 ?-999 ?-999 ? O1 SO4 E 284 mASP^E 128 -59.24 54.12 -8.73 -59.87 54.87 -8.94 -59.32 51.72 -9.24 -59.52 51.90 -10.43 -59.64 52.81 -8.21 -61.14 52.76 -7.85 2 0 7.21-999 ?-999 ?-999 ? O1 SO4 E 284 mLYS^E 129 -58.84 50.60 -8.73 -58.80 50.60 -7.73 -59.57 48.71 -10.19 -60.58 48.37 -9.53 -58.40 49.49 -9.56 -57.56 48.51 -8.74 2 0 7.89-999 ?-999 ?-999 ? O1 SO4 E 284 mILE^E 130 -59.36 48.36 -11.44 -58.44 48.55 -11.77 -59.88 46.48 -12.93 -58.88 46.49 -13.60 -60.40 47.74 -12.25 -60.89 48.73 -13.33 3 0 10.86-999 ?-999 ?-999 ? O3 SO4 E 284 mLEU^E 131 -60.63 45.40 -12.79 -61.40 45.52 -12.16 -61.45 43.88 -14.47 -62.62 43.73 -14.12 -60.35 44.16 -13.47 -60.29 43.04 -12.44 3 0 12.60-999 ?-999 ?-999 ? O3 SO4 E 284 mILE^E 132 -61.03 43.74 -15.71 -60.08 44.02 -15.85 -61.53 41.78 -17.03 -60.37 41.44 -17.25 -61.87 43.25 -16.78 -61.66 44.05 -18.06 3 0 14.29-999 ?-999 ?-999 ? K K D 288 mLYS^E 133 -62.56 40.91 -16.96 -63.42 41.31 -16.65 -62.61 39.41 -18.83 -63.71 39.20 -19.30 -62.39 39.50 -17.31 -63.31 38.60 -16.49 2 0 12.53-999 ?-999 ?-999 ? K K D 288 mALA^E 134 -61.53 39.62 -19.57 -60.67 39.64 -19.05 -61.80 38.45 -21.73 -61.19 37.43 -21.42 -61.56 39.78 -21.00 -60.25 40.51 -21.50 2 0 12.59-999 ?-999 ?-999 ? K K D 288 mTRP^E 135 -62.74 38.47 -22.67 -63.06 39.38 -22.91 -64.05 37.57 -24.54 -65.03 38.32 -24.45 -63.23 37.24 -23.30 -64.10 36.49 -22.28 3 0 13.64-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 136 -63.63 37.02 -25.69 -62.79 36.49 -25.61 -63.43 37.29 -28.18 -63.86 36.97 -29.31 -64.30 37.17 -26.94-999.99-999.99-999.99 1 0 11.39-999 ?-999 ?-999 ? CL CL E 286 mGLN^E 137 -62.22 37.79 -28.04 -61.98 38.07 -27.11 -60.87 36.52 -29.54 -60.45 35.74 -28.67 -61.33 37.90 -29.19 -60.15 38.87 -28.96 2 0 9.85-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 138 -61.00 36.21 -30.82 -61.26 36.98 -31.40 -62.07 34.16 -31.74 -62.03 33.14 -32.40 -60.77 34.87 -31.34-999.99-999.99-999.99 1 0 6.13-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 139 -63.21 34.74 -31.33 -63.05 35.58 -30.82 -64.75 34.09 -33.13 -64.47 35.03 -33.89 -64.54 34.20 -31.61 -65.63 35.04 -30.93 3 0 7.16-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 140 -65.17 32.88 -33.54 -65.20 32.20 -32.81 -66.92 31.92 -35.09 -67.33 31.14 -34.22 -65.55 32.61 -34.95 -64.50 31.78 -35.65 2 0 6.71-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 141 -67.60 32.24 -36.18 -67.18 32.97 -36.72 -68.51 30.42 -37.48 -68.12 30.60 -38.65 -68.86 31.57 -36.55 -69.88 32.51 -37.18 3 0 9.74-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 142 -68.63 29.21 -36.95 -69.11 29.19 -36.07 -68.82 27.72 -38.95 -68.26 27.08 -39.81 -68.10 28.04 -37.63 -68.17 26.80 -36.72 3 0 9.25-999 ?-999 ?-999 ? CL CL E 286 mASP^E 143 -70.07 28.16 -39.06 -70.41 28.62 -38.24 -70.84 29.19 -41.20 -71.45 29.16 -42.28 -70.85 27.97 -40.28 -72.29 27.62 -39.90 2 0 12.88-999 ?-999 ?-999 ? CL CL E 286 mHIS^E 144 -70.17 30.26 -40.78 -69.70 30.12 -39.91 -68.71 32.06 -41.54 -68.46 33.13 -40.96 -70.13 31.50 -41.55 -71.10 32.54 -40.96 3 0 13.07-999 ?-999 ?-999 ? CL CL E 286 mPRO^E 145 -67.78 31.32 -42.18 -68.14 30.56 -42.71 -66.00 33.00 -42.64 -65.04 33.59 -42.16 -66.37 31.63 -42.11 -65.72 30.49 -42.94 3 0 10.77-999 ?-999 ?-999 ? CL CL E 286 mASP^E 146 -66.79 33.52 -43.59 -67.55 32.92 -43.84 -67.22 36.03 -43.49 -67.10 37.18 -43.91 -66.53 34.85 -44.20 -66.93 34.83 -45.67 2 0 13.48-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 147 -67.90 35.71 -42.38 -67.98 34.73 -42.23 -67.63 36.78 -40.24 -67.63 35.85 -39.45 -68.48 36.72 -41.49 -69.95 36.35 -41.10 3 0 13.69-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 148 -66.89 37.88 -40.08 -67.03 38.57 -40.79 -66.68 38.73 -37.82 -67.49 39.63 -38.02 -65.96 38.03 -38.97 -64.74 38.84 -39.38 2 0 11.79-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 149 -66.38 38.28 -36.62 -65.76 37.50 -36.64 -65.76 39.24 -34.47 -64.67 38.70 -34.54 -66.90 38.88 -35.40 -67.92 37.94 -34.66 3 0 11.97-999 ?-999 ?-999 ? CL CL E 286 mMETE 150 -66.01 40.19 -33.60 -66.97 40.49 -33.60 -65.58 41.64 -31.67 -66.71 42.01 -31.76 -64.96 40.74 -32.74 -64.00 41.58 -33.55 2 0 12.54-999 ?-999 ?-999 ? CL CL E 286 mASN^E 151 -64.79 41.96 -30.66 -63.95 41.41 -30.62 -66.36 42.74 -28.87 -66.84 43.63 -28.19 -65.12 43.00 -29.70 -65.23 44.35 -30.40 2 0 15.22-999 ?-999 ?-999 ? CL CL E 286 mILE^E 152 -66.81 41.51 -28.85 -66.19 40.83 -29.26 -68.00 39.91 -27.42 -67.51 38.85 -27.84 -68.09 41.18 -28.28 -69.20 41.09 -29.39 3 0 15.49-999 ?-999 ?-999 ? CL CL E 286 mASP^E 153 -68.46 40.06 -26.20 -68.65 41.01 -25.96 -69.57 37.88 -25.93 -70.66 38.21 -26.41 -68.67 38.93 -25.29 -69.33 39.46 -24.03 2 0 15.64-999 ?-999 ?-999 ? CL CL E 286 mPRO^E 154 -69.14 36.62 -25.99 -68.27 36.41 -25.53 -71.36 35.45 -26.14 -72.27 35.14 -26.91 -69.95 35.65 -26.69 -69.13 34.36 -26.59 3 0 13.97-999 ?-999 ?-999 ? CL CL E 286 mASP^E 155 -71.54 35.60 -24.83 -70.71 35.77 -24.30 -73.73 36.70 -24.64 -74.90 36.57 -24.89 -72.88 35.50 -24.27 -72.85 35.41 -22.78 2 0 17.39-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 156 -73.14 37.89 -24.64 -72.19 37.90 -24.33 -74.22 38.94 -26.57 -75.26 39.38 -27.01 -73.89 39.06 -25.08 -73.15 40.34 -24.82 3 0 15.82-999 ?-999 ?-999 ? CL CL E 285 mPHE^E 157 -73.32 38.37 -27.33 -72.50 38.08 -26.84 -74.84 37.40 -29.04 -75.60 37.74 -29.94 -73.54 38.18 -28.78 -72.33 37.50 -29.41 3 0 17.13-999 ?-999 ?-999 ? CL CL E 286 mGLU^E 158 -75.11 36.40 -28.21 -74.42 36.26 -27.50 -77.63 36.29 -27.99 -78.68 35.78 -28.25 -76.32 35.58 -28.36 -76.22 34.33 -27.52 2 0 18.54-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 159 -77.54 37.47 -27.38 -76.61 37.77 -27.20 -79.15 39.35 -27.98 -80.15 40.02 -27.78 -78.74 38.24 -27.00 -78.52 38.86 -25.63 2 0 18.28-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 160 -78.41 39.51 -29.07 -77.71 38.80 -29.18 -79.72 40.39 -31.04 -79.89 41.18 -31.95 -78.63 40.63 -30.00 -77.32 41.00 -30.72 3 0 18.08-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 161 -80.44 39.29 -30.92 -80.17 38.71 -30.15 -81.08 38.61 -33.24 -81.84 38.67 -34.19 -81.54 38.97 -31.83-999.99-999.99-999.99 1 0 21.41-999 ?-999 ?-999 ? CL CL E 285 mILE^E 162 -79.82 38.21 -33.35 -79.32 38.19 -32.48 -79.75 36.42 -34.99 -79.77 35.57 -34.11 -79.24 37.82 -34.64 -77.69 37.88 -34.62 3 0 21.25-999 ?-999 ?-999 ? CL CL E 286 mGLN^E 163 -80.20 36.20 -36.22 -80.17 37.01 -36.81 -80.04 34.42 -37.96 -79.76 35.24 -38.83 -80.69 34.88 -36.65 -82.21 34.91 -36.93 2 0 21.82-999 ?-999 ?-999 ? CL CL E 286 mGLU^E 164 -79.84 33.10 -38.08 -80.04 32.58 -37.24 -80.62 32.01 -40.04 -81.54 31.44 -39.44 -79.39 32.46 -39.31 -78.56 31.17 -39.09 2 0 20.60-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 165 -80.61 32.24 -41.34 -79.87 32.85 -41.64 -81.01 31.68 -43.65 -80.81 32.75 -44.21 -81.58 31.66 -42.24 -82.90 32.45 -42.20 2 0 23.47-999 ?-999 ?-999 ? CL CL E 286 mASN^E 166 -80.78 30.50 -44.23 -80.85 29.73 -43.60 -78.99 30.75 -45.98 -78.68 31.26 -47.06 -80.45 30.39 -45.66 -81.41 31.28 -46.49 2 0 23.83-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 167 -78.09 30.46 -45.04 -78.48 29.95 -44.28 -76.43 32.35 -45.01 -75.33 32.84 -45.35 -76.67 30.85 -45.14-999.99-999.99-999.99 1 0 20.36-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 168 -77.46 33.07 -44.57 -78.29 32.53 -44.41 -77.64 34.86 -42.87 -78.32 34.12 -42.15 -77.38 34.51 -44.33 -78.38 35.21 -45.22 2 0 21.11-999 ?-999 ?-999 ? CL CL E 286 mILE^E 169 -77.14 36.02 -42.46 -76.72 36.55 -43.19 -78.04 37.74 -40.98 -77.68 38.75 -41.54 -77.20 36.45 -41.06 -75.80 36.76 -40.52 3 0 20.14-999 ?-999 ?-999 ? CL CL E 286 mHIS^E 170 -79.15 37.67 -40.28 -79.33 36.76 -39.90 -79.75 39.53 -38.75 -79.72 38.88 -37.71 -80.04 38.83 -40.08 -81.48 38.39 -40.13 3 0 23.21-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 171 -79.53 40.83 -38.80 -79.68 41.25 -39.69 -80.00 42.80 -37.38 -80.08 43.70 -38.23 -79.10 41.58 -37.63 -77.62 42.08 -37.78 3 0 23.17-999 ?-999 ?-999 ? CL CL E 286 mPRO^E 172 -80.68 42.85 -36.21 -80.64 42.04 -35.63 -80.51 45.27 -35.66 -79.52 45.20 -34.93 -81.44 44.06 -35.87 -82.14 43.70 -34.53 3 0 21.46-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 173 -80.86 46.37 -36.31 -81.65 46.24 -36.92 -81.16 48.81 -36.01 -82.33 48.73 -36.49 -80.16 47.65 -36.16 -79.23 47.93 -37.35 3 0 19.94-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 174 -80.72 49.90 -35.37 -79.82 49.81 -34.95 -81.39 52.02 -36.55 -82.26 52.84 -36.86 -81.58 51.10 -35.33 -81.35 51.97 -34.10 3 0 19.06-999 ?-999 ?-999 ? CL CL E 285 mALA^E 175 -80.24 51.89 -37.21 -79.65 51.18 -36.83 -78.87 52.03 -39.25 -78.08 51.23 -38.79 -79.89 52.71 -38.38 -79.31 54.05 -37.93 2 0 21.12-999 ?-999 ?-999 ? CL CL E 285 mLYS^E 176 -78.89 52.39 -40.52 -79.67 52.97 -40.74 -77.16 53.30 -41.92 -77.79 54.25 -42.41 -77.87 52.01 -41.50 -78.51 51.33 -42.73 2 0 23.65-999 ?-999 ?-999 ? CL CL E 285 mILE^E 177 -75.86 53.34 -41.71 -75.49 52.45 -41.44 -74.18 54.45 -43.10 -73.45 53.46 -43.28 -75.05 54.55 -41.84 -74.19 54.71 -40.62 3 0 23.58-999 ?-999 ?-999 ? CL CL E 285 mPRO^E 178 -74.29 55.44 -43.99 -74.95 56.16 -43.79 -71.98 55.60 -44.84 -71.62 56.30 -43.88 -73.43 55.40 -45.17 -73.96 56.55 -46.05 3 0 26.89-999 ?-999 ?-999 ? CL CL E 285 mALA^E 179 -71.14 54.98 -45.67 -71.60 54.46 -46.39 -69.24 56.51 -45.31 -68.35 56.76 -44.50 -69.68 55.07 -45.53 -68.99 54.52 -46.75 2 0 27.45-999 ?-999 ?-999 ? CL CL E 285 mHIS^E 180 -69.82 57.44 -46.07 -70.56 57.11 -46.64 -69.58 59.56 -44.71 -69.02 60.62 -44.49 -69.35 58.83 -46.03 -69.89 59.65 -47.20 3 0 -28.12-999 ?-999 ?-999 ? K K E 287s mMETE 181 -70.39 58.97 -43.84 -70.78 58.11 -44.17 -69.66 59.11 -41.48 -69.70 59.57 -40.36 -70.68 59.53 -42.53 -72.08 59.14 -42.07 2 0 24.82-999 ?-999 ?-999 ? K K E 287 mMETE 182 -68.75 58.23 -41.86 -68.86 57.93 -42.81 -66.42 58.64 -41.11 -65.98 58.97 -42.21 -67.69 57.77 -40.97 -67.39 56.28 -41.25 2 0 22.99-999 ?-999 ?-999 ? K K E 287 mGLY^E 183 -65.86 59.02 -39.95 -66.27 58.59 -39.15 -63.56 59.49 -39.01 -62.89 58.49 -39.29 -64.74 59.97 -39.88-999.99-999.99-999.99 1 0 22.03-999 ?-999 ?-999 ? K K E 287 mSER^E 184 -63.33 60.22 -37.93 -64.02 60.93 -37.76 -62.05 58.50 -36.68 -62.98 57.91 -36.17 -62.18 59.99 -37.09 -62.22 60.83 -35.82 2 0 19.72-999 ?-999 ?-999 ? K K E 287 mGLY^E 185 -60.86 57.95 -36.90 -60.21 58.55 -37.38 -60.35 55.68 -37.71 -59.79 54.59 -37.57 -60.52 56.60 -36.51-999.99-999.99-999.99 1 0 19.67-999 ?-999 ?-999 ? K K E 287 mILE^E 186 -60.85 56.08 -38.88 -61.41 56.91 -38.85 -59.04 55.23 -40.20 -58.32 56.23 -40.02 -60.56 55.33 -40.08 -61.09 55.94 -41.35 3 0 23.19-999 ?-999 ?-999 ? K K E 287 mGLY^E 187 -58.56 54.03 -40.52 -59.26 53.32 -40.62 -56.37 53.34 -39.49 -55.19 53.09 -39.59 -57.13 53.82 -40.71-999.99-999.99-999.99 1 0 25.17-999 ?-999 ?-999 ? K K E 287 mALA^E 188 -57.02 53.24 -38.33 -57.95 53.61 -38.33 -55.94 51.20 -37.56 -56.59 50.53 -38.39 -56.38 52.61 -37.18 -57.32 52.55 -35.91 2 0 22.67-999 ?-999 ?-999 ? K K E 287 mSER^E 189 -54.84 50.75 -36.94 -54.48 51.36 -36.23 -55.19 48.29 -37.20 -55.11 47.36 -38.01 -54.24 49.46 -37.29 -53.09 49.05 -36.39 2 0 21.08-999 ?-999 ?-999 ? CL CL E 286 mSER^E 190 -56.01 48.30 -36.15 -55.96 49.13 -35.60 -58.26 47.62 -35.33 -58.36 48.37 -34.35 -56.90 47.19 -35.87 -56.23 46.23 -34.90 2 0 18.12-999 ?-999 ?-999 ? CL CL E 286 mSER^E 191 -59.30 47.15 -35.99 -59.04 46.68 -36.84 -60.94 46.63 -34.17 -61.94 46.91 -33.53 -60.68 47.29 -35.54 -61.59 46.68 -36.58 2 0 17.99-999 ?-999 ?-999 ? CL CL E 286 mALA^E 192 -60.05 45.76 -33.75 -59.32 45.57 -34.41 -59.79 46.06 -31.29 -60.02 45.73 -30.13 -60.17 45.13 -32.42 -59.33 43.92 -32.32 2 0 15.80-999 ?-999 ?-999 ? CL CL E 286 mSER^E 193 -59.17 47.21 -31.59 -59.18 47.46 -32.56 -59.00 49.45 -30.47 -58.47 50.25 -29.74 -58.55 48.00 -30.52 -57.02 47.82 -30.57 2 0 18.37-999 ?-999 ?-999 ? K K E 287 mTHR^E 194 -60.05 49.78 -31.21 -60.45 49.01 -31.71 -62.01 51.23 -31.72 -62.59 50.27 -32.25 -60.56 51.14 -31.25 -59.66 52.01 -32.18 2 0 16.44-999 ?-999 ?-999 ? K K E 287 mASP^E 195 -62.58 52.41 -31.50 -62.06 53.01 -30.89 -63.53 53.70 -33.29 -62.37 54.04 -33.51 -63.84 52.79 -32.11 -64.73 53.49 -31.09 2 0 15.52-999 ?-999 ?-999 ? K K E 287 mTYR^E 196 -64.54 54.04 -34.08 -65.37 53.49 -33.98 -65.73 55.91 -35.09 -66.79 55.37 -34.76 -64.43 55.14 -35.01 -63.82 54.75 -36.37 3 0 17.51-999 ?-999 ?-999 ? K K E 287 mASP^E 197 -65.64 57.18 -35.53 -64.79 57.38 -36.01 -67.71 58.28 -36.47 -67.29 58.41 -37.63 -66.72 58.16 -35.31 -66.10 59.55 -35.02 2 0 17.30-999 ?-999 ?-999 ? K K E 287 mILE^E 198 -69.00 58.30 -36.14 -69.17 57.99 -35.20 -70.12 60.24 -36.96 -70.52 60.77 -35.92 -70.06 58.74 -37.06 -71.48 58.22 -36.71 3 0 19.31-999 ?-999 ?-999 ? K K E 287 mMETE 199 -69.78 60.94 -38.03 -69.59 60.40 -38.85 -71.06 63.08 -38.31 -71.16 63.95 -39.17 -69.72 62.41 -37.96 -68.53 62.98 -38.76 2 0 20.51-999 ?-999 ?-999 ? K K E 287 mALA^E 200 -72.09 62.65 -37.61 -71.85 61.89 -37.00 -73.56 64.29 -36.61 -73.47 63.97 -35.40 -73.43 63.24 -37.71 -74.50 62.15 -37.49 2 0 21.27-999 ?-999 ?-999 ? K K E 287 mSER^E 201 -73.78 65.54 -37.00 -73.81 65.65 -37.99 -75.25 66.52 -35.26 -75.27 66.90 -34.08 -73.96 66.62 -36.03 -73.87 68.00 -36.70 2 0 20.97-999 ?-999 ?-999 ? K K E 287 mASN^E 202 -76.27 65.99 -35.92 -76.03 65.78 -36.87 -78.07 64.33 -35.80 -77.65 63.83 -36.83 -77.61 65.73 -35.37 -78.58 66.80 -35.84 2 0 21.49-999 ?-999 ?-999 ? CL CL E 285 mPRO^E 203 -78.93 63.69 -34.98 -79.19 64.19 -34.15 -80.17 62.29 -36.61 -80.07 61.29 -37.31 -79.40 62.35 -35.33 -80.23 61.94 -34.10 3 0 20.18-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 204 -80.87 63.38 -36.93 -80.80 64.11 -36.25 -80.79 63.38 -39.40 -81.24 62.91 -40.44 -81.67 63.50 -38.14 -82.42 64.85 -38.09 2 0 23.79-999 ?-999 ?-999 ? CL CL E 285 mASP^E 205 -79.52 63.75 -39.27 -79.33 64.19 -38.39 -78.29 62.05 -40.71 -77.73 61.75 -41.76 -78.50 63.53 -40.32 -77.15 64.08 -39.85 2 0 24.78-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 206 -78.73 61.15 -39.83 -79.04 61.57 -38.97 -80.17 59.15 -40.30 -80.37 57.93 -40.31 -78.75 59.71 -40.07 -78.12 58.95 -38.88 3 0 23.29-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 207 -81.15 60.02 -40.49 -80.86 60.98 -40.42 -83.31 59.03 -39.63 -84.33 58.32 -39.84 -82.53 59.60 -40.78-999.99-999.99-999.99 1 0 25.07-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 208 -82.84 59.32 -38.43 -82.01 59.88 -38.44 -83.73 60.03 -36.21 -82.98 61.03 -36.18 -83.48 58.86 -37.19 -82.67 57.76 -36.42 3 0 22.15-999 ?-999 ?-999 ? CL CL E 285 mALA^E 209 -84.77 59.91 -35.40 -85.30 59.07 -35.53 -84.01 61.01 -33.33 -83.74 62.07 -32.74 -85.09 60.93 -34.41 -86.48 60.69 -33.73 2 0 21.36-999 ?-999 ?-999 ? CL CL E 285 mASP^E 210 -83.41 59.87 -33.03 -83.69 59.09 -33.59 -81.44 58.67 -32.21 -81.72 57.70 -32.92 -82.42 59.78 -31.97 -83.11 59.65 -30.60 2 0 17.65-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 211 -80.24 58.84 -31.69 -80.09 59.75 -31.31 -78.77 57.63 -30.24 -78.32 58.59 -29.65 -79.25 57.75 -31.69 -78.10 58.07 -32.65 3 0 15.28-999 ?-999 ?-999 ? CL CL E 285 mLYS^E 212 -78.89 56.46 -29.67 -79.22 55.74 -30.28 -77.24 55.51 -28.06 -76.81 54.67 -28.85 -78.57 56.26 -28.26 -79.70 55.51 -27.57 2 0 11.63-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 213 -76.59 55.83 -26.96 -76.96 56.64 -26.50 -75.93 53.64 -26.23 -76.98 53.42 -25.60 -75.44 55.06 -26.48 -74.84 55.67 -25.20 3 0 8.59-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 214 -75.20 52.69 -26.79 -74.39 53.06 -27.25 -76.28 50.76 -27.98 -76.50 49.58 -28.14 -75.55 51.26 -26.73-999.99-999.99-999.99 1 0 8.94-999 ?-999 ?-999 ? CL CL E 285 mASP^E 215 -76.64 51.66 -28.89 -76.36 52.59 -28.67 -76.57 50.42 -31.02 -75.38 50.65 -31.23 -77.39 51.29 -30.09 -77.87 52.55 -30.87 2 0 12.62-999 ?-999 ?-999 ? CL CL E 285 mILE^E 216 -77.25 49.43 -31.61 -78.18 49.32 -31.27 -76.94 49.23 -34.00 -78.08 49.54 -34.31 -76.66 48.59 -32.66 -77.18 47.13 -32.64 3 0 15.47-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 217 -75.89 49.44 -34.77 -75.04 49.10 -34.36 -75.24 49.33 -37.17 -74.36 48.50 -36.88 -75.96 50.12 -36.08 -75.34 51.54 -36.01 3 0 18.22-999 ?-999 ?-999 ? CL CL E 285 mALA^E 218 -75.61 49.60 -38.42 -76.39 50.22 -38.49 -74.15 50.16 -40.25 -74.67 51.25 -40.35 -74.92 49.04 -39.58 -75.88 48.37 -40.60 2 0 21.73-999 ?-999 ?-999 ? CL CL E 285 mILE^E 219 -72.93 49.86 -40.69 -72.62 48.95 -40.43 -72.06 50.18 -42.88 -71.54 49.09 -43.08 -72.13 50.79 -41.47 -70.72 51.04 -40.86 3 0 23.28-999 ?-999 ?-999 ? CL CL E 285 mGLN^E 220 -72.63 50.90 -43.84 -73.01 51.76 -43.52 -71.32 50.71 -45.94 -70.72 51.79 -45.80 -72.67 50.43 -45.23 -73.83 51.09 -45.97 2 0 27.04-999 ?-999 ?-999 ? CL CL E 285 mASP^E 221 -70.85 49.69 -46.65 -71.35 48.85 -46.49 -68.36 49.99 -46.91 -67.41 50.45 -47.55 -69.70 49.81 -47.58 -69.94 50.90 -48.63 2 0 26.51-999 ?-999 ?-999 ? CL CL E 286 mHIS^E 222 -68.27 49.55 -45.66 -69.14 49.24 -45.27 -66.69 48.11 -44.50 -67.52 47.41 -43.90 -67.03 49.52 -44.91 -67.10 50.38 -43.65 3 0 24.06-999 ?-999 ?-999 ? CL CL E 286 mASP^E 223 -65.45 47.74 -44.80 -64.98 48.41 -45.37 -63.91 46.79 -43.16 -63.07 47.69 -43.25 -64.84 46.48 -44.34 -64.10 45.81 -45.51 2 0 20.66-999 ?-999 ?-999 ? CL CL E 286 mASN^E 224 -64.13 46.08 -42.04 -64.86 45.41 -42.14 -62.63 44.98 -40.33 -62.40 44.75 -39.12 -63.37 46.27 -40.80 -64.31 46.79 -39.74 2 0 18.59-999 ?-999 ?-999 ? CL CL E 286 mSER^E 225 -62.24 44.15 -41.29 -62.36 44.50 -42.22 -60.35 42.89 -40.30 -60.03 42.03 -39.49 -61.67 42.84 -41.00 -61.45 42.08 -42.31 2 0 15.32-999 ?-999 ?-999 ? CL CL E 286 mTYR^E 226 -59.55 43.89 -40.71 -59.95 44.45 -41.42 -58.13 45.57 -39.65 -58.52 45.83 -38.54 -58.23 44.13 -40.16 -57.17 43.74 -41.19 3 0 16.08-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 227 -57.60 46.49 -40.44 -57.19 46.15 -41.28 -59.01 48.48 -40.22 -59.92 47.83 -40.76 -57.64 47.88 -40.09-999.99-999.99-999.99 1 0 19.60-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 228 -59.17 49.73 -39.73 -58.32 50.18 -39.44 -60.88 51.10 -40.85 -60.06 51.83 -41.41 -60.49 50.35 -39.62 -60.58 51.30 -38.39 3 0 21.73-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 229 -62.13 50.89 -41.29 -62.52 50.04 -40.92 -62.51 51.69 -43.70 -62.56 52.69 -44.44 -62.86 51.78 -42.21-999.99-999.99-999.99 1 0 24.07-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 230 -62.14 50.51 -44.15 -62.10 49.78 -43.46 -63.11 50.45 -46.37 -64.03 49.63 -46.22 -61.84 50.33 -45.54 -61.21 48.96 -45.82 2 0 24.04-999 ?-999 ?-999 ? CL CL E 286 mTYR^E 231 -63.17 51.46 -47.24 -62.39 52.08 -47.22 -64.22 50.47 -49.12 -63.22 50.29 -49.80 -64.29 51.60 -48.13 -64.30 52.90 -48.92 3 0 26.76-999 ?-999 ?-999 ? CL CL E 286 mARG^E 232 -65.28 49.69 -49.18 -65.95 49.83 -48.45 -66.95 48.56 -50.48 -67.72 48.22 -49.56 -65.46 48.70 -50.23 -64.92 47.36 -49.79 2 0 25.91-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 233 -67.35 48.79 -51.72 -66.62 49.03 -52.36 -69.26 47.27 -51.92 -68.72 46.30 -52.46 -68.75 48.71 -52.09 -69.05 49.22 -53.49 2 0 28.01-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 234 -70.32 47.15 -51.14 -70.66 48.02 -50.78 -70.51 45.29 -49.51 -71.09 44.31 -49.09 -70.93 45.88 -50.84-999.99-999.99-999.99 1 0 26.14-999 ?-999 ?-999 ? CL CL E 286 mALA^E 235 -69.48 45.82 -48.87 -68.98 46.52 -49.38 -70.24 45.92 -46.60 -70.95 46.87 -46.95 -69.15 45.38 -47.51 -67.77 45.88 -47.03 2 0 23.00-999 ?-999 ?-999 ? CL CL E 286 mVAL^E 236 -70.38 45.29 -45.44 -69.88 44.43 -45.38 -70.53 45.48 -43.01 -69.94 44.40 -42.81 -71.19 45.81 -44.36 -72.63 45.25 -44.37 3 0 22.57-999 ?-999 ?-999 ? CL CL E 286 mSER^E 237 -70.59 46.44 -42.10 -70.98 47.30 -42.43 -71.27 46.51 -39.76 -72.16 47.29 -40.09 -70.12 46.21 -40.74 -68.86 47.02 -40.47 2 0 20.90-999 ?-999 ?-999 ? CL CL E 286 mILE^E 238 -71.29 45.80 -38.63 -70.58 45.09 -38.61 -71.40 46.54 -36.38 -70.28 46.05 -36.14 -72.23 46.01 -37.54 -72.97 44.72 -37.08 3 0 20.56-999 ?-999 ?-999 ? CL CL E 285 mGLY^E 239 -71.92 47.53 -35.68 -72.80 47.86 -36.03 -72.18 48.59 -33.44 -73.37 48.60 -33.59 -71.25 48.07 -34.52-999.99-999.99-999.99 1 0 17.11-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 240 -71.55 49.00 -32.34 -70.56 48.93 -32.42 -71.82 50.95 -30.84 -70.64 51.29 -30.86 -72.24 49.49 -31.13 -71.90 48.62 -29.89 3 0 13.37-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 241 -72.79 51.80 -30.61 -73.71 51.40 -30.68 -71.99 53.31 -28.87 -72.64 52.86 -27.92 -72.52 53.19 -30.28 -73.73 54.09 -30.43 3 0 11.94-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 242 -70.81 53.92 -28.73 -70.51 54.40 -29.56 -69.79 55.21 -26.74 -69.60 55.25 -25.55 -70.07 53.86 -27.44 -68.76 53.06 -27.58 3 0 9.61-999 ?-999 ?-999 ? CL CL E 285 mHIS^E 243 -69.84 56.31 -27.46 -69.97 56.15 -28.43 -70.58 58.72 -27.45 -71.15 58.53 -28.54 -69.70 57.65 -26.80 -68.22 58.09 -26.68 3 0 9.25-999 ?-999 ?-999 ? K K E 287 mSER^E 244 -70.66 59.86 -26.78 -70.01 59.94 -26.03 -71.18 61.74 -28.36 -70.04 61.65 -28.83 -71.62 60.90 -27.15 -71.92 61.80 -25.91 2 0 10.54-999 ?-999 ?-999 ? K K E 287 mALA^E 245 -72.10 62.54 -28.86 -72.98 62.43 -28.40 -70.66 64.39 -29.67 -70.27 64.60 -28.51 -71.86 63.49 -29.97 -73.08 64.37 -30.20 2 0 13.85-999 ?-999 ?-999 ? K K E 287 mCYH^E 246 -70.11 64.94 -30.74 -70.61 64.78 -31.59 -69.05 66.99 -31.45 -69.88 67.07 -32.35 -68.88 65.69 -30.68 -67.75 64.86 -31.25 2 0 14.69-999 ?-999 ?-999 ? K K E 287 mVAL^E 247 -68.30 68.01 -31.07 -67.63 67.77 -30.36 -67.50 69.69 -32.80 -67.76 70.60 -33.58 -68.47 69.37 -31.64 -68.38 70.48 -30.54 3 0 17.50-999 ?-999 ?-999 ? K K E 287 mSER^E 248 -66.41 68.94 -32.92 -66.40 68.16 -32.29 -65.46 68.48 -35.20 -66.04 67.42 -35.25 -65.32 69.23 -33.88 -63.98 68.87 -33.27 2 0 19.22-999 ?-999 ?-999 ? K K E 287 mALA^E 249 -64.93 69.05 -36.27 -64.47 69.91 -36.07 -64.50 67.02 -37.58 -63.40 66.77 -37.08 -65.04 68.44 -37.60 -64.30 69.25 -38.67 2 0 22.05-999 ?-999 ?-999 ? K K E 287 mGLY^E 250 -65.26 66.11 -38.15 -66.16 66.45 -38.44 -65.06 63.82 -37.17 -64.67 62.67 -37.19 -64.82 64.74 -38.34-999.99-999.99-999.99 1 0 21.37-999 ?-999 ?-999 ? K K E 287 mHIS^E 251 -65.68 64.35 -36.12 -65.92 65.32 -36.24 -67.49 63.46 -34.73 -68.22 64.16 -35.36 -65.99 63.57 -34.92 -65.32 64.16 -33.68 3 0 17.68-999 ?-999 ?-999 ? K K E 287 mGLY^E 252 -67.90 62.53 -33.88 -67.15 62.03 -33.45 -69.44 61.01 -32.76 -68.43 60.49 -32.28 -69.31 62.27 -33.59-999.99-999.99-999.99 1 0 16.20-999 ?-999 ?-999 ? K K E 287 mPRO^E 253 -70.67 60.50 -32.56 -71.45 60.96 -32.99 -69.83 58.18 -32.21 -69.79 57.85 -33.38 -70.72 59.31 -31.73 -72.20 58.91 -31.77 3 0 14.25-999 ?-999 ?-999 ? K K E 287 mGLY^E 254 -69.15 57.54 -31.27 -69.34 57.83 -30.34 -68.86 55.16 -31.80 -69.83 54.86 -31.12 -68.21 56.49 -31.65-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? K K E 287 mVAL^E 255 -68.30 54.36 -32.69 -67.51 54.77 -33.15 -67.65 51.99 -32.83 -66.56 52.15 -33.39 -68.76 53.02 -32.99 -69.31 52.93 -34.44 3 0 15.29-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 256 -67.92 50.95 -32.04 -68.75 51.05 -31.50 -67.65 48.67 -32.81 -68.79 48.31 -32.62 -67.05 49.78 -31.97 -66.86 49.25 -30.54 3 0 15.36-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 257 -66.89 48.15 -33.76 -65.97 48.54 -33.77 -67.35 45.72 -34.02 -66.39 45.31 -33.33 -67.35 47.10 -34.69 -66.45 47.03 -35.90 3 0 18.44-999 ?-999 ?-999 ? CL CL E 285 mILE^E 258 -68.45 45.02 -34.18 -69.16 45.51 -34.70 -68.74 42.59 -34.73 -68.54 41.41 -34.48 -68.59 43.66 -33.63 -69.71 43.56 -32.57 3 0 16.78-999 ?-999 ?-999 ? CL CL E 286 mMETE 259 -69.03 43.02 -35.95 -69.14 44.01 -36.01 -68.89 42.80 -38.43 -69.19 43.97 -38.61 -69.17 42.11 -37.09 -70.61 41.54 -37.11 2 0 16.14-999 ?-999 ?-999 ? CL CL E 286 mTHR^E 260 -68.32 42.05 -39.37 -68.16 41.10 -39.10 -67.94 41.49 -41.69 -67.56 40.36 -41.38 -67.99 42.61 -40.68 -66.64 43.40 -40.67 2 0 16.98-999 ?-999 ?-999 ? CL CL E 286 mGLY^E 261 -68.42 41.80 -42.88 -68.76 42.74 -42.95 -69.09 41.48 -45.19 -69.13 42.70 -45.33 -68.45 40.85 -43.97-999.99-999.99-999.99 1 0 17.56-999 ?-999 ?-999 ? CL CL E 286 mASP^E 262 -69.63 40.63 -46.06 -69.54 39.68 -45.77 -71.82 41.20 -47.13 -72.45 40.49 -46.32 -70.29 41.06 -47.31 -69.97 40.06 -48.43 2 0 20.66-999 ?-999 ?-999 ? CL CL E 286 mGLU^E 263 -72.41 42.11 -47.90 -71.76 42.64 -48.44 -74.65 41.06 -48.39 -75.85 40.92 -48.09 -73.86 42.31 -47.93 -74.23 43.48 -48.85 2 0 23.72-999 ?-999 ?-999 ? CL CL E 286 mSER^E 264 -74.00 40.17 -49.13 -73.07 40.44 -49.39 -74.79 37.92 -48.32 -75.52 36.95 -48.41 -74.62 38.89 -49.51 -73.83 38.21 -50.61 2 0 23.55-999 ?-999 ?-999 ? CL CL E 286 mLYS^E 265 -74.11 38.19 -47.20 -73.59 39.04 -47.25 -74.76 37.96 -44.78 -75.39 37.29 -43.97 -74.16 37.29 -46.03 -72.79 36.69 -45.71 2 0 20.42-999 ?-999 ?-999 ? CL CL E 286 mILE^E 266 -74.58 39.28 -44.65 -74.08 39.68 -45.42 -76.20 40.96 -43.96 -76.00 41.78 -44.86 -75.07 40.03 -43.49 -73.97 40.87 -42.77 3 0 20.97-999 ?-999 ?-999 ? CL CL E 286 mLEU^E 267 -77.37 40.81 -43.35 -77.33 40.13 -42.62 -79.04 42.37 -42.49 -79.75 41.85 -41.61 -78.58 41.54 -43.70 -79.68 40.56 -44.11 3 0 24.45-999 ?-999 ?-999 ? CL CL E 286 mPRO^E 268 -78.61 43.64 -42.41 -77.95 43.94 -43.10 -80.59 44.76 -41.56 -81.01 45.02 -42.70 -79.11 44.48 -41.33 -78.28 45.74 -41.44 3 0 25.33-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 269 -81.35 44.71 -40.49 -80.86 44.49 -39.64 -83.18 46.01 -39.53 -82.95 45.85 -38.35 -82.78 44.95 -40.54 -83.53 43.64 -40.33 2 0 25.59-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 270 -83.75 47.10 -40.03 -84.01 47.02 -41.00 -85.18 48.11 -38.34 -86.25 47.78 -38.79 -83.97 48.30 -39.24 -84.14 49.55 -40.11 2 0 24.03-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 271 -84.96 48.30 -37.05 -84.02 48.54 -36.82 -86.09 49.44 -35.24 -85.25 50.31 -35.34 -86.01 48.16 -36.07 -85.83 46.90 -35.15 3 0 22.47-999 ?-999 ?-999 ? CL CL E 285 mGLU^E 272 -87.13 49.53 -34.43 -87.75 48.75 -34.49 -86.24 50.73 -32.45 -85.68 51.78 -32.17 -87.34 50.67 -33.54 -88.74 50.59 -32.90 2 0 20.91-999 ?-999 ?-999 ? CL CL E 285 mARG^E 273 -85.93 49.58 -31.88 -86.38 48.78 -32.29 -84.04 48.32 -30.87 -84.45 47.21 -31.09 -85.00 49.51 -30.76 -85.78 49.46 -29.44 2 0 17.55-999 ?-999 ?-999 ? CL CL E 285 mALA^E 274 -82.75 48.60 -30.75 -82.57 49.58 -30.71 -80.60 48.22 -29.86 -79.83 49.00 -30.38 -81.71 47.58 -30.67 -81.20 47.19 -32.05 2 0 16.04-999 ?-999 ?-999 ? CL CL E 285 mASN^E 275 -80.57 47.91 -28.57 -81.21 47.19 -28.29 -79.13 47.63 -26.59 -79.90 46.91 -25.95 -79.65 48.60 -27.65 -80.38 49.78 -27.00 2 0 12.27-999 ?-999 ?-999 ? CL CL E 285 mILE^E 276 -77.82 47.63 -26.39 -77.33 48.34 -26.90 -77.62 46.83 -24.01 -77.45 45.91 -23.22 -77.22 46.64 -25.47 -75.68 46.59 -25.58 3 0 10.58-999 ?-999 ?-999 ? CL CL E 285 mSER^E 277 -78.12 48.02 -23.65 -78.15 48.68 -24.40 -79.75 47.37 -21.89 -79.93 47.02 -20.75 -78.57 48.28 -22.26 -78.96 49.76 -22.04 2 0 8.36-999 ?-999 ?-999 ? CL CL E 285 mASP^E 278 -80.51 46.94 -22.88 -80.30 47.33 -23.77 -81.09 44.62 -22.18 -81.86 43.83 -21.66 -81.58 45.99 -22.62 -82.43 45.84 -23.85 2 0 11.95-999 ?-999 ?-999 ? CL CL E 285 mTYR^E 279 -79.81 44.32 -22.40 -79.25 45.09 -22.72 -78.03 42.86 -21.33 -77.47 41.79 -21.27 -79.29 42.98 -22.17 -78.88 42.35 -23.51 3 0 12.62-999 ?-999 ?-999 ? CL CL E 285 mLEU^E 280 -77.45 43.90 -20.79 -77.93 44.78 -20.84 -76.30 42.58 -19.04 -75.39 41.77 -18.82 -76.15 43.63 -20.18 -75.46 44.91 -19.70 3 0 10.33-999 ?-999 ?-999 ? CL CL E 285 mVAL^E 281 -77.44 42.56 -18.36 -78.22 42.98 -18.82 -78.86 42.06 -16.41 -79.11 42.99 -15.65 -77.49 41.95 -17.02 -76.51 42.70 -16.07 3 0 12.26-999 ?-999 ?-999 ? CL CL E 285