HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-NOV-06 2O30 COMPND NUCLEAR MOVEMENT PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ENCEPHALITOZOON CUNICULI; SOURCE 3 ORGANISM_TAXID: 284813; SOURCE 4 STRAIN: GB-M1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR T.A.BINKOWSKI,T.SKARINA,O.ONOPRIYENKO,A.SAVCHENKO,A.EDWARDS, AUTHOR 2 A.JOACHIMIAK,MCSG,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET MSE A 35 8 HET MSE B 35 8 HET DTT B2694 8 HET DTT A2694 8 SITE 1 AC1 8 HOH A2793 HOH A2796 ARG B 34 CYS B 41 SITE 1 AC2 7 ARG A 34 CYS A 41 ASP A 51 HOH A2739 mALA.A 5 6.85 3.34 28.89 6.49 3.96 28.18 7.83 3.21 31.17 8.60 4.16 31.05 7.39 2.41 29.94 8.55 1.60 29.41 2 0 15.86-999 ?-999 ?-999 ? S1 DTT A2694 mLYS.A 6 7.33 2.83 32.34 6.76 2.01 32.30 8.76 2.94 34.37 9.31 3.57 35.28 7.61 3.57 33.57 6.36 3.70 34.43 2 0 13.00-999 ?-999 ?-999 ? S1 DTT A2694 mTYR.A 7 9.13 1.71 34.02 8.61 1.33 33.26 10.78 -0.08 33.79 10.21 -0.36 32.74 10.21 0.99 34.72 9.67 0.29 35.96 3 0 13.76-999 ?-999 ?-999 ? S1 DTT A2694 mTHR^A 8 11.93 -0.62 34.18 12.38 -0.13 34.92 12.72 -2.85 34.63 12.73 -2.52 35.81 12.44 -1.84 33.54 13.73 -1.60 32.73 2 0 16.57-999 ?-999 ?-999 ? S1 DTT A2694 mTRP^A 9 12.96 -4.09 34.23 12.89 -4.27 33.25 14.19 -6.14 34.64 14.26 -6.30 33.42 13.29 -5.07 35.24 12.02 -5.72 35.81 3 0 17.24-999 ?-999 ?-999 ? S1 DTT A2694 mASP^A 10 14.84 -6.87 35.53 14.70 -6.59 36.47 15.70 -8.99 36.26 15.07 -8.76 37.29 15.69 -7.99 35.12 17.12 -7.54 34.79 2 0 20.41-999 ?-999 ?-999 ? S1 DTT A2694 mGLN^A 11 16.38 -10.11 36.06 16.91 -10.15 35.21 17.60 -12.01 37.09 18.31 -12.14 36.08 16.32 -11.18 37.05 15.11 -12.09 36.79 2 0 21.86-999 ?-999 ?-999 ? S1 DTT A2694 mGLU^A 12 17.88 -12.53 38.27 17.37 -12.10 39.02 17.96 -14.81 38.80 16.75 -14.68 39.03 18.83 -13.62 38.49 19.71 -13.35 39.71 2 0 24.83-999 ?-999 ?-999 ? S1 DTT A2694 mLEU.A 13 18.56 -16.00 38.85 19.54 -16.02 38.66 16.93 -17.01 40.48 15.79 -17.45 40.56 17.74 -17.18 39.19 18.60 -18.44 39.25 3 0 26.29-999 ?-999 ?-999 ? S1 DTT A2694 mASN.A 14 17.49 -16.30 41.46 18.37 -15.88 41.22 16.42 -14.74 43.14 16.01 -14.52 44.27 16.89 -16.17 42.78 17.89 -16.64 43.85 2 0 24.56-999 ?-999 ?-999 ? S1 DTT A2694 mGLU^A 15 16.48 -13.81 42.18 16.68 -14.16 41.26 15.54 -11.63 41.37 15.72 -11.94 40.19 16.23 -12.38 42.51 17.55 -11.66 42.85 2 0 21.48-999 ?-999 ?-999 ? S1 DTT A2694 mILE^A 16 14.73 -10.65 41.75 14.61 -10.59 42.74 14.68 -8.33 41.04 14.80 -7.95 42.19 14.10 -9.74 40.79 12.57 -9.74 41.01 3 0 18.38-999 ?-999 ?-999 ? S1 DTT A2694 mASN^A 17 15.02 -7.61 39.97 14.90 -8.11 39.10 14.61 -5.34 39.22 14.26 -5.69 38.08 15.50 -6.23 40.05 16.94 -6.13 39.53 2 0 17.79-999 ?-999 ?-999 ? S1 DTT A2694 mILE^A 18 14.22 -4.19 39.78 14.57 -4.05 40.71 14.10 -1.89 39.10 14.69 -1.54 40.11 13.37 -3.23 39.07 12.00 -3.10 39.72 3 0 15.01-999 ?-999 ?-999 ? S1 DTT A2694 mGLN^A 19 14.07 -1.20 37.97 13.58 -1.66 37.23 13.73 1.15 37.33 12.88 0.86 36.49 14.72 0.13 37.86 15.92 0.05 36.90 2 0 15.96-999 ?-999 ?-999 ? S1 DTT A2694 mPHE^A 20 13.83 2.38 37.84 14.48 2.49 38.59 13.71 4.78 37.59 14.52 4.85 38.51 13.01 3.47 37.29 11.58 3.44 37.83 3 0 14.68-999 ?-999 ?-999 ? S1 DTT A2694 mPRO^A 21 13.43 5.82 36.78 12.72 5.66 36.09 13.58 7.97 38.06 12.37 7.95 38.31 14.14 7.10 36.94 13.95 7.76 35.58 3 0 16.64-999 ?-999 ?-999 ? S1 DTT A2694 mVAL.A 22 14.46 8.71 38.74 15.40 8.63 38.41 13.48 10.84 39.31 14.11 11.44 38.44 14.06 9.56 39.88 15.26 9.97 40.75 3 0 16.57-999 ?-999 ?-999 ? S1 DTT A2694 mTHR.A 23 12.33 11.26 39.84 12.00 10.64 40.56 11.53 12.70 37.94 12.56 12.71 37.25 11.59 12.49 39.45 12.13 13.79 40.16 2 0 16.43-999 ?-999 ?-999 ? S1 DTT A2694 mASP.A 27 13.31 14.44 46.67 13.18 14.56 45.69 12.22 14.56 48.90 11.40 15.37 48.46 13.49 14.27 48.11 14.62 15.18 48.60 2 0 18.52-999 ?-999 ?-999 ? S4 DTT A2694 mSER.A 28 12.03 13.90 50.03 11.28 14.28 50.58 11.81 11.65 50.86 12.16 10.61 51.42 12.81 12.73 50.46 13.75 13.09 51.62 2 0 17.10-999 ?-999 ?-999 ? S4 DTT A2694 mSER.A 29 10.54 11.95 50.58 10.42 12.88 50.25 8.80 10.81 49.36 7.66 10.32 49.24 9.42 11.03 50.74 8.40 11.63 51.70 2 0 13.38-999 ?-999 ?-999 ? S4 DTT A2694 mALA.A 30 9.56 11.16 48.33 10.46 11.52 48.59 8.94 9.57 46.55 8.02 9.27 45.81 9.12 11.04 46.95 10.12 11.71 46.01 2 0 13.24-999 ?-999 ?-999 ? C4 DTT A2694 mILE^A 31 9.80 8.69 47.04 10.44 9.08 47.71 9.05 6.45 47.64 9.46 6.33 48.79 9.80 7.29 46.62 11.23 6.75 46.40 3 0 11.53-999 ?-999 ?-999 ? S1 DTT A2694 mLYS^A 32 7.93 5.88 47.20 7.72 6.05 46.24 7.01 3.66 47.50 6.54 3.49 46.39 7.11 5.07 48.08 5.73 5.69 48.21 2 0 8.78-999 ?-999 ?-999 ? S4 DTT A2694 mILE^A 33 7.46 2.67 48.26 7.78 2.96 49.16 6.84 0.39 48.89 7.24 0.45 50.06 7.47 1.26 47.80 8.90 0.78 47.47 3 0 8.33-999 ?-999 ?-999 ? S1 DTT A2694 mARG^A 34 5.84 -0.40 48.51 5.58 -0.28 47.55 4.98 -2.69 48.68 4.47 -2.69 47.57 5.20 -1.36 49.41 3.83 -0.84 49.86 2 0 -8.06-999 ?-999 ?-999 ? S1 DTT A2694s mMETA 35 5.35 -3.80 49.33 5.91 -3.65 50.14 4.24 -5.80 50.02 4.75 -5.79 51.15 4.95 -5.10 48.86 6.17 -5.92 48.42 2 0 9.68-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 36 3.08 -6.38 49.74 2.75 -6.17 48.82 1.95 -8.48 49.90 1.19 -8.39 48.92 2.36 -7.24 50.68 1.09 -6.55 51.25 3 0 10.62-999 ?-999 ?-999 ? O3 DTT A2694 mGLY.A 37 2.44 -9.63 50.34 2.92 -9.56 51.22 2.95 -10.65 48.22 4.15 -10.34 48.15 2.29 -10.86 49.57-999.99-999.99-999.99 1 0 13.46-999 ?-999 ?-999 ? O3 DTT A2694 mLYS.A 38 2.17 -10.81 47.15 1.23 -11.07 47.36 2.33 -9.23 45.24 2.80 -8.85 44.17 2.68 -10.60 45.78 2.17 -11.68 44.81 2 0 12.69-999 ?-999 ?-999 ? S1 DTT A2694 mLYS^A 39 1.50 -8.48 45.99 1.24 -8.93 46.84 2.17 -6.16 45.73 2.85 -6.11 46.75 1.03 -7.16 45.59 -0.16 -6.72 46.46 2 0 9.04-999 ?-999 ?-999 ? S1 DTT A2694 mILE^A 40 2.39 -5.38 44.69 1.75 -5.51 43.92 2.93 -3.04 44.26 2.16 -2.92 43.31 3.47 -4.41 44.69 4.61 -4.88 43.76 3 0 7.02-999 ?-999 ?-999 ? S1 DTT A2694 mCYH^A 41 3.30 -2.02 45.02 3.85 -2.29 45.81 4.23 0.19 44.80 4.91 0.19 45.83 2.95 -0.64 44.73 1.97 -0.12 45.77 2 0 -3.78-999 ?-999 ?-999 ? S1 DTT A2694s mVAL^A 42 4.57 0.86 43.71 3.97 0.70 42.92 5.23 3.10 43.15 4.64 3.18 42.09 5.73 1.75 43.67 6.85 1.21 42.75 3 0 5.66-999 ?-999 ?-999 ? S1 DTT A2694 mLYS^A 43 5.47 4.15 43.92 5.92 3.94 44.79 6.27 6.42 43.54 7.16 6.25 44.35 5.08 5.49 43.48 3.93 6.02 44.34 2 0 6.30-999 ?-999 ?-999 ? S1 DTT A2694 mASN^A 44 6.29 7.39 42.64 5.51 7.41 42.01 6.74 9.73 42.51 6.09 10.05 41.51 7.37 8.35 42.60 8.30 8.07 41.42 2 0 9.98-999 ?-999 ?-999 ? S1 DTT A2694 mGLN.A 45 6.89 10.51 43.58 7.47 10.12 44.29 4.76 11.73 43.43 4.20 12.55 42.69 6.25 11.82 43.70 6.88 12.83 42.72 2 0 11.54-999 ?-999 ?-999 ? O2 DTT A2694 mGLY.A 46 4.11 10.71 43.99 4.70 10.11 44.54 2.26 9.82 42.51 1.14 9.32 42.43 2.68 10.51 43.80-999.99-999.99-999.99 1 0 8.20-999 ?-999 ?-999 ? O2 DTT A2694 mGLU^A 47 3.14 9.79 41.51 3.99 10.27 41.71 3.12 7.60 40.37 4.16 7.19 40.90 2.87 9.11 40.23 3.74 9.69 39.12 2 0 8.47-999 ?-999 ?-999 ? O2 DTT A2694 mILE^A 48 2.17 6.79 39.93 1.36 7.25 39.55 3.40 4.89 39.01 3.35 5.26 37.82 2.34 5.34 40.02 1.00 4.57 39.84 3 0 5.85-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 49 4.37 4.13 39.50 4.35 4.04 40.49 4.89 2.06 38.38 4.84 1.63 37.22 5.37 3.49 38.66 6.77 3.43 39.36 3 0 7.73-999 ?-999 ?-999 ? S1 DTT A2694 mILE^A 50 4.56 1.33 39.45 4.75 1.78 40.32 2.84 -0.16 40.33 2.95 0.29 41.48 3.97 -0.01 39.34 4.97 -1.14 39.67 3 0 6.31-999 ?-999 ?-999 ? S1 DTT A2694 mASP^A 51 1.77 -0.81 39.90 1.80 -1.04 38.92 0.12 -2.48 40.23 -0.68 -2.50 39.29 0.65 -1.16 40.75 -0.43 -0.08 40.65 2 0 -4.35-999 ?-999 ?-999 ? S1 DTT A2694s mGLY^A 52 0.58 -3.58 40.80 1.20 -3.43 41.57 0.50 -6.01 41.22 0.67 -5.83 42.43 0.16 -4.88 40.30-999.99-999.99-999.99 1 0 7.54-999 ?-999 ?-999 ? S1 DTT A2694 mGLU^A 53 0.61 -7.20 40.64 0.47 -7.21 39.65 2.05 -9.09 40.71 2.01 -9.29 39.50 0.90 -8.40 41.40 -0.33 -9.31 41.42 2 0 10.45-999 ?-999 ?-999 ? S1 DTT A2694 mLEU.A 54 3.08 -9.43 41.49 2.96 -9.20 42.45 3.85 -11.47 40.46 2.92 -12.06 41.00 4.26 -10.08 40.95 5.34 -10.21 42.01 3 0 12.86-999 ?-999 ?-999 ? S1 DTT A2694 mLEU.A 55 4.55 -11.97 39.45 5.31 -11.40 39.15 4.28 -14.43 39.86 3.42 -15.34 39.85 4.21 -13.27 38.86 5.11 -13.55 37.65 3 0 16.35-999 ?-999 ?-999 ? S1 DTT A2694 mHIS.A 56 5.31 -14.42 40.71 5.93 -13.65 40.58 5.85 -14.82 43.08 6.13 -13.61 43.16 5.49 -15.45 41.74 6.58 -16.45 41.34 3 0 18.11-999 ?-999 ?-999 ? S1 DTT A2694 mGLU.A 57 5.88 -15.65 44.11 5.68 -16.60 43.87 7.60 -14.73 45.67 8.56 -15.27 45.10 6.16 -15.20 45.46 5.75 -16.28 46.49 2 0 18.01-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 58 7.72 -13.66 46.46 6.86 -13.24 46.74 9.13 -13.10 48.40 8.10 -13.12 49.09 9.03 -13.17 46.88 9.34 -11.78 46.26 3 0 17.59-999 ?-999 ?-999 ? S1 DTT A2694 mASP^A 59 10.35 -13.04 48.91 11.08 -13.18 48.24 10.45 -11.29 50.57 11.39 -10.54 50.38 10.58 -12.80 50.32 11.97 -13.29 50.71 2 0 18.99-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 60 9.27 -10.85 50.99 8.61 -11.57 51.21 10.00 -8.72 52.07 10.40 -7.57 51.83 9.01 -9.40 51.12 7.53 -9.09 51.45 3 0 15.93-999 ?-999 ?-999 ? S1 DTT A2694 mSER^A 61 10.44 -9.43 53.10 10.02 -10.34 53.18 12.81 -8.56 53.40 13.57 -7.76 53.93 11.45 -8.90 54.04 11.64 -9.85 55.24 2 0 18.43-999 ?-999 ?-999 ? S4 DTT A2694 mSER^A 62 13.10 -9.16 52.24 12.36 -9.74 51.89 14.39 -7.74 50.69 15.45 -7.37 50.14 14.38 -8.98 51.58 14.73 -10.20 50.72 2 0 19.39-999 ?-999 ?-999 ? S1 DTT A2694 mLEU^A 63 13.22 -7.13 50.52 12.49 -7.57 51.04 14.02 -4.83 50.04 14.13 -4.48 51.21 13.04 -5.94 49.66 11.61 -5.42 49.76 3 0 16.08-999 ?-999 ?-999 ? S1 DTT A2694 mTRP^A 64 14.74 -4.32 49.05 14.57 -4.72 48.15 15.72 -2.34 48.09 15.42 -2.76 46.99 15.71 -3.25 49.31 17.11 -3.84 49.54 3 0 17.24-999 ?-999 ?-999 ? S1 DTT A2694 mTRP^A 65 16.04 -1.08 48.30 16.15 -0.82 49.26 17.20 0.90 47.53 17.43 1.17 48.71 16.19 -0.17 47.17 14.87 0.44 46.77 3 0 16.54-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 66 17.82 1.46 46.50 17.58 1.05 45.62 18.65 3.45 45.43 18.12 3.02 44.41 18.75 2.58 46.66 20.23 2.13 46.81 3 0 18.89-999 ?-999 ?-999 ? S1 DTT A2694 mILE^A 67 19.16 4.68 45.53 19.47 4.93 46.45 20.69 5.59 43.88 21.61 5.87 44.65 19.24 5.57 44.37 18.76 7.00 44.71 3 0 19.56-999 ?-999 ?-999 ? S1 DTT A2694 mASN^A 68 20.88 5.26 42.60 20.04 4.93 42.16 22.08 6.45 40.85 21.49 6.23 39.79 22.17 5.37 41.92 22.57 4.02 41.29 2 0 22.50-999 ?-999 ?-999 ? S1 DTT A2694 mGLY.A 69 22.65 7.63 41.11 23.21 7.65 41.94 20.96 9.07 40.03 20.25 9.33 41.00 22.44 8.77 40.22-999.99-999.99-999.99 1 0 23.76-999 ?-999 ?-999 ? S1 DTT A2694 mASP.A 70 20.50 9.05 38.77 21.18 8.79 38.09 18.22 8.12 38.43 17.09 8.19 37.98 19.11 9.37 38.45 19.00 10.10 37.07 2 0 21.27-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 71 18.73 6.99 38.90 19.63 7.09 39.33 17.79 5.04 40.12 18.75 4.89 40.89 17.97 5.74 38.77 18.64 4.79 37.76 3 0 19.07-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 72 16.56 4.63 40.40 15.88 4.89 39.72 16.42 2.39 41.24 15.88 1.94 40.22 16.26 3.86 41.60 14.82 4.12 42.10 3 0 16.50-999 ?-999 ?-999 ? S1 DTT A2694 mASP^A 73 17.16 1.66 42.06 17.59 2.18 42.81 16.63 -0.52 43.03 16.93 -0.27 44.18 17.31 0.21 41.87 18.79 -0.13 41.77 2 0 17.44-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 74 15.67 -1.38 42.70 15.53 -1.46 41.72 15.27 -3.62 43.51 15.42 -4.08 42.38 14.90 -2.14 43.71 13.40 -1.94 43.48 3 0 15.32-999 ?-999 ?-999 ? S1 DTT A2694 mASN^A 75 15.48 -4.33 44.62 15.34 -3.82 45.47 14.99 -6.50 45.58 14.73 -5.99 46.66 15.86 -5.75 44.56 17.34 -5.84 44.92 2 0 17.46-999 ?-999 ?-999 ? S1 DTT A2694 mVAL^A 76 14.53 -7.70 45.22 14.71 -7.95 44.26 14.15 -10.01 45.79 14.33 -10.32 44.60 13.82 -8.56 46.17 12.27 -8.31 46.22 3 0 17.29-999 ?-999 ?-999 ? S1 DTT A2694 mTHR^A 77 14.24 -10.86 46.81 14.01 -10.48 47.71 13.41 -13.10 46.26 12.38 -12.95 46.89 14.65 -12.26 46.59 15.36 -12.81 47.85 2 0 20.34-999 ?-999 ?-999 ? S1 DTT A2694 mLYS^A 78 13.53 -13.99 45.27 14.41 -13.98 44.80 12.31 -16.00 45.97 13.31 -16.44 46.50 12.44 -14.90 44.91 12.73 -15.57 43.57 2 0 20.71-999 ?-999 ?-999 ? S1 DTT A2694 mLYS.A 79 11.08 -16.43 46.23 10.36 -15.92 45.77 11.37 -18.88 46.51 11.96 -19.73 47.20 10.88 -17.58 47.14 9.41 -17.69 47.55 2 0 22.32-999 ?-999 ?-999 ? S1 DTT A2694 mARG.A 80 11.16 -19.02 45.21 10.69 -18.24 44.79 12.60 -19.83 43.40 12.43 -18.80 42.72 11.58 -20.20 44.47 10.35 -20.88 43.86 2 0 24.74-999 ?-999 ?-999 ? S1 DTT A2694 mASN.A 81 13.65 -20.63 43.25 13.67 -21.41 43.87 14.28 -20.83 40.84 14.56 -21.96 40.44 14.69 -20.36 42.24 16.04 -20.98 42.63 2 0 26.52-999 ?-999 ?-999 ? S1 DTT A2694 mGLU.A 82 13.61 -19.96 40.10 13.50 -19.06 40.53 13.07 -19.00 37.95 12.89 -17.91 38.51 13.10 -20.28 38.77 11.69 -20.88 38.88 2 0 26.08-999 ?-999 ?-999 ? S1 DTT A2694 mTRP.A 83 13.24 -19.12 36.64 13.47 -20.04 36.33 11.62 -17.54 35.69 10.72 -18.39 35.72 13.09 -17.95 35.76 13.69 -18.20 34.35 3 0 24.97-999 ?-999 ?-999 ? S1 DTT A2694 mTRP.A 84 11.38 -16.23 35.62 12.20 -15.66 35.69 9.89 -15.21 34.01 10.75 -14.48 33.51 10.03 -15.69 35.44 9.83 -14.45 36.33 3 0 21.78-999 ?-999 ?-999 ? S1 DTT A2694 mASP.A 85 8.80 -15.61 33.35 8.24 -16.27 33.87 8.12 -13.64 31.95 8.35 -12.98 30.92 8.45 -15.14 32.01 7.23 -15.90 31.48 2 0 22.29-999 ?-999 ?-999 ? S1 DTT A2694 mSER.A 86 7.53 -13.12 33.03 7.38 -13.78 33.77 7.31 -11.26 34.55 7.42 -12.10 35.45 7.15 -11.71 33.10 5.72 -11.50 32.59 2 0 18.66-999 ?-999 ?-999 ? S1 DTT A2694 mLEU.A 87 7.33 -9.95 34.78 7.26 -9.37 33.97 6.14 -9.58 36.88 6.11 -9.96 38.05 7.46 -9.43 36.15 7.83 -7.95 36.11 3 0 15.49-999 ?-999 ?-999 ? S1 DTT A2694 mLEU.A 88 5.05 -9.29 36.16 5.23 -9.15 35.19 2.77 -10.26 36.20 3.04 -10.84 35.14 3.72 -9.20 36.76 3.14 -7.80 36.54 3 0 13.57-999 ?-999 ?-999 ? S1 DTT A2694 mVAL.A 89 1.69 -10.50 36.93 1.65 -9.94 37.76 0.05 -11.24 35.18 -0.06 -10.11 34.71 0.66 -11.49 36.56 -0.46 -11.56 37.63 3 0 15.14-999 ?-999 ?-999 ? S1 DTT A2694 mALA.B 5 -8.78 -0.61 72.68 -9.16 -1.22 73.37 -7.71 -0.46 70.42 -6.91 -1.38 70.55 -8.21 0.32 71.63 -7.09 1.18 72.21 2 0 15.73-999 ?-999 ?-999 ? S4 DTT B2694 mLYS.B 6 -8.21 -0.10 69.24 -8.78 0.71 69.27 -6.77 -0.25 67.22 -6.25 -0.86 66.29 -7.93 -0.86 68.02 -9.18 -0.93 67.15 2 0 12.91-999 ?-999 ?-999 ? S4 DTT B2694 mTYR.B 7 -6.38 0.97 67.59 -6.86 1.33 68.39 -4.77 2.78 67.78 -5.34 3.06 68.84 -5.33 1.70 66.87 -5.91 2.36 65.62 3 0 13.66-999 ?-999 ?-999 ? S4 DTT B2694 mTHR^B 8 -3.65 3.36 67.37 -3.22 2.90 66.59 -2.83 5.57 66.93 -2.80 5.24 65.75 -3.11 4.57 68.02 -1.83 4.33 68.83 2 0 16.46-999 ?-999 ?-999 ? S4 DTT B2694 mTRP^B 9 -2.61 6.82 67.33 -2.68 7.00 68.31 -1.36 8.84 66.94 -1.30 8.99 68.17 -2.28 7.79 66.33 -3.56 8.45 65.77 3 0 17.11-999 ?-999 ?-999 ? S4 DTT B2694 mASP^B 10 -0.68 9.57 66.06 -0.79 9.28 65.11 0.18 11.68 65.34 -0.39 11.44 64.28 0.16 10.69 66.49 1.57 10.23 66.88 2 0 18.86-999 ?-999 ?-999 ? S4 DTT A2694 mGLN^B 11 0.80 12.84 65.56 1.26 12.92 66.44 2.06 14.67 64.49 2.77 14.81 65.50 0.77 13.86 64.54 -0.43 14.80 64.77 2 0 18.74-999 ?-999 ?-999 ? S4 DTT A2694 mGLU^B 12 2.34 15.18 63.31 1.85 14.75 62.55 2.44 17.48 62.79 1.22 17.38 62.62 3.29 16.27 63.13 4.28 15.98 62.02 2 0 19.59-999 ?-999 ?-999 ? S4 DTT A2694 mLEU.B 13 3.07 18.64 62.69 4.06 18.63 62.81 1.46 19.67 61.12 0.30 20.10 61.04 2.27 19.82 62.41 3.14 21.09 62.40 3 0 21.45-999 ?-999 ?-999 ? S4 DTT A2694 mASN.B 14 2.03 18.97 60.13 2.91 18.55 60.36 0.93 17.44 58.47 0.52 17.20 57.34 1.42 18.85 58.81 2.42 19.28 57.72 2 0 18.47-999 ?-999 ?-999 ? S4 DTT A2694 mGLU^B 15 0.98 16.51 59.42 1.24 16.83 60.33 0.04 14.33 60.21 0.29 14.62 61.38 0.65 15.11 59.06 1.87 14.39 58.46 2 0 15.50-999 ?-999 ?-999 ? S4 DTT A2694 mILE^B 16 -0.77 13.34 59.84 -0.92 13.29 58.86 -0.81 11.03 60.53 -0.67 10.63 59.37 -1.38 12.43 60.80 -2.91 12.45 60.60 3 0 14.75-999 ?-999 ?-999 ? S4 DTT A2694 mASN^B 17 -0.51 10.30 61.60 -0.66 10.79 62.47 -0.93 8.05 62.36 -1.34 8.42 63.47 -0.03 8.93 61.53 1.39 8.84 62.09 2 0 13.63-999 ?-999 ?-999 ? S4 DTT A2694 mILE^B 18 -1.30 6.90 61.81 -0.94 6.76 60.88 -1.42 4.60 62.51 -0.80 4.27 61.51 -2.15 5.94 62.53 -3.51 5.79 61.86 3 0 13.62-999 ?-999 ?-999 ? S4 DTT A2694 mGLN^B 19 -1.48 3.87 63.61 -2.04 4.28 64.34 -1.76 1.54 64.23 -2.58 1.82 65.11 -0.78 2.56 63.72 0.42 2.63 64.68 2 0 14.57-999 ?-999 ?-999 ? S4 DTT A2694 mPHE^B 20 -1.70 0.32 63.71 -1.09 0.22 62.92 -1.79 -2.07 64.01 -0.98 -2.14 63.10 -2.50 -0.75 64.29 -3.94 -0.74 63.77 3 0 14.60-999 ?-999 ?-999 ? S4 DTT B2694 mPRO^B 21 -2.10 -3.12 64.81 -2.81 -2.95 65.50 -1.96 -5.27 63.52 -3.17 -5.29 63.29 -1.41 -4.39 64.64 -1.61 -5.06 66.01 3 0 16.54-999 ?-999 ?-999 ? S4 DTT B2694 mVAL.B 22 -1.06 -5.96 62.81 -0.11 -5.82 63.12 -2.01 -8.08 62.29 -1.39 -8.70 63.16 -1.42 -6.83 61.70 -0.18 -7.24 60.85 3 0 16.14-999 ?-999 ?-999 ? S4 DTT A2694 mTHR.B 23 -3.20 -8.44 61.85 -3.65 -7.79 61.24 -3.71 -10.69 61.06 -4.38 -10.49 60.05 -3.79 -9.72 62.24 -5.21 -9.61 62.85 2 0 16.46-999 ?-999 ?-999 ? S4 DTT B2694 mGLY.B 24 -2.86 -11.71 61.17 -2.90 -12.36 60.42 -0.59 -12.35 61.82 -0.22 -12.14 60.66 -1.94 -11.85 62.29-999.99-999.99-999.99 1 0 19.19-999 ?-999 ?-999 ? S4 DTT B2694 mSER.B 29 -4.42 -8.03 50.41 -3.81 -7.35 50.01 -6.13 -8.46 52.18 -7.28 -7.99 52.02 -5.31 -9.03 51.00 -4.51 -10.26 51.49 2 0 11.38-999 ?-999 ?-999 ? O3 DTT A2694 mALA.B 30 -5.51 -8.48 53.36 -4.53 -8.63 53.29 -6.51 -6.85 54.97 -7.48 -6.56 55.66 -6.20 -8.31 54.63 -5.36 -8.93 55.75 2 0 12.69-999 ?-999 ?-999 ? O3 DTT A2694 mILE^B 31 -5.67 -5.94 54.48 -5.02 -6.29 53.81 -6.45 -3.70 53.90 -6.02 -3.57 52.74 -5.72 -4.55 54.92 -4.31 -4.00 55.25 3 0 10.16-999 ?-999 ?-999 ? O3 DTT A2694 mLYS^B 32 -7.57 -3.13 54.33 -7.77 -3.30 55.29 -8.52 -0.93 54.04 -9.00 -0.76 55.14 -8.41 -2.33 53.46 -9.79 -2.97 53.38 2 0 8.78-999 ?-999 ?-999 ? S1 DTT B2694 mILE^B 33 -8.07 0.07 53.29 -7.75 -0.21 52.38 -8.66 2.34 52.69 -8.25 2.27 51.53 -8.07 1.45 53.78 -6.63 1.92 54.13 3 0 8.28-999 ?-999 ?-999 ? S4 DTT B2694 mARG^B 34 -9.65 3.15 53.08 -9.90 3.04 54.04 -10.50 5.42 52.90 -10.98 5.42 54.03 -10.29 4.10 52.16 -11.66 3.59 51.72 2 0 -8.02-999 ?-999 ?-999 ? S1 DTT B2694s mMETB 35 -10.15 6.52 52.25 -9.61 6.35 51.43 -11.25 8.52 51.57 -10.76 8.52 50.44 -10.53 7.84 52.71 -9.30 8.65 53.13 2 0 9.52-999 ?-999 ?-999 ? O2 DTT B2694 mVAL^B 36 -12.42 9.10 51.85 -12.75 8.90 52.78 -13.52 11.19 51.65 -14.27 11.10 52.63 -13.13 9.94 50.89 -14.41 9.26 50.32 3 0 10.18-999 ?-999 ?-999 ? O2 DTT B2694 mGLY.B 37 -13.03 12.33 51.19 -12.59 12.27 50.29 -12.49 13.35 53.33 -11.32 12.98 53.39 -13.16 13.56 51.97-999.99-999.99-999.99 1 0 12.85-999 ?-999 ?-999 ? O2 DTT B2694 mLYS.B 38 -13.27 13.54 54.40 -14.18 13.86 54.16 -13.21 11.92 56.30 -12.80 11.55 57.38 -12.82 13.30 55.78 -13.38 14.37 56.74 2 0 12.23-999 ?-999 ?-999 ? O2 DTT B2694 mLYS^B 39 -14.03 11.17 55.55 -14.28 11.60 54.68 -13.36 8.86 55.88 -12.65 8.81 54.88 -14.50 9.85 55.97 -15.68 9.39 55.10 2 0 8.42-999 ?-999 ?-999 ? O2 DTT B2694 mILE^B 40 -13.18 8.06 56.92 -13.83 8.16 57.66 -12.58 5.72 57.35 -13.31 5.59 58.33 -12.08 7.10 56.92 -10.91 7.59 57.80 3 0 6.96-999 ?-999 ?-999 ? S4 DTT B2694 mCYH^B 41 -12.22 4.71 56.57 -11.70 4.99 55.76 -11.28 2.50 56.78 -10.58 2.53 55.76 -12.55 3.33 56.87 -13.57 2.80 55.87 2 0 -3.73-999 ?-999 ?-999 ? S4 DTT B2694s mVAL^B 42 -10.95 1.80 57.86 -11.58 1.92 58.64 -10.29 -0.40 58.42 -10.87 -0.47 59.50 -9.79 0.93 57.90 -8.65 1.48 58.82 3 0 5.60-999 ?-999 ?-999 ? S4 DTT B2694 mLYS^B 43 -10.07 -1.46 57.65 -9.64 -1.26 56.77 -9.25 -3.71 58.02 -8.35 -3.54 57.20 -10.45 -2.79 58.09 -11.58 -3.34 57.23 2 0 -6.25-999 ?-999 ?-999 ? S4 DTT B2694s mASN^B 44 -9.23 -4.70 58.90 -10.02 -4.73 59.51 -8.77 -7.04 59.05 -9.42 -7.35 60.04 -8.14 -5.65 58.94 -7.22 -5.37 60.13 2 0 9.93-999 ?-999 ?-999 ? S4 DTT B2694 mGLN.B 45 -8.60 -7.83 57.99 -8.01 -7.45 57.28 -10.75 -9.08 58.18 -11.29 -9.93 58.89 -9.25 -9.15 57.91 -8.61 -10.12 58.91 2 0 11.37-999 ?-999 ?-999 ? O3 DTT B2694 mGLY.B 46 -11.42 -8.08 57.63 -10.87 -7.45 57.07 -13.25 -7.17 59.10 -14.36 -6.64 59.16 -12.85 -7.92 57.84-999.99-999.99-999.99 1 0 8.07-999 ?-999 ?-999 ? O3 DTT B2694 mGLU^B 47 -12.37 -7.13 60.11 -11.53 -7.63 59.93 -12.40 -4.88 61.19 -11.39 -4.47 60.64 -12.65 -6.39 61.35 -11.80 -6.93 62.51 2 0 8.46-999 ?-999 ?-999 ? O3 DTT B2694 mILE^B 48 -13.34 -4.06 61.66 -14.12 -4.51 62.09 -12.13 -2.15 62.55 -12.22 -2.48 63.74 -13.17 -2.62 61.54 -14.50 -1.85 61.73 3 0 5.77-999 ?-999 ?-999 ? S4 DTT B2694 mVAL^B 49 -11.13 -1.41 62.08 -11.11 -1.34 61.08 -10.62 0.65 63.23 -10.63 1.09 64.38 -10.14 -0.77 62.94 -8.73 -0.71 62.26 3 0 7.66-999 ?-999 ?-999 ? S4 DTT B2694 mILE^B 50 -10.99 1.38 62.17 -10.83 0.92 61.30 -12.69 2.87 61.27 -12.56 2.45 60.12 -11.57 2.72 62.29 -10.56 3.84 61.97 3 0 6.24-999 ?-999 ?-999 ? S4 DTT B2694 mASP^B 51 -13.78 3.50 61.70 -13.77 3.71 62.68 -15.40 5.18 61.34 -16.22 5.20 62.27 -14.88 3.85 60.82 -15.97 2.78 60.88 2 0 -4.28-999 ?-999 ?-999 ? S4 DTT B2694s mGLY^B 52 -14.93 6.27 60.76 -14.30 6.11 60.00 -15.00 8.71 60.32 -14.84 8.53 59.11 -15.33 7.59 61.25-999.99-999.99-999.99 1 0 7.49-999 ?-999 ?-999 ? S4 DTT B2694 mGLU^B 53 -14.87 9.89 60.90 -14.93 9.88 61.90 -13.51 11.80 60.83 -13.57 12.03 62.04 -14.65 11.09 60.15 -15.93 11.94 60.17 2 0 10.40-999 ?-999 ?-999 ? S4 DTT B2694 mLEU.B 54 -12.47 12.13 60.07 -12.57 11.88 59.10 -11.69 14.18 61.12 -12.64 14.77 60.62 -11.29 12.80 60.62 -10.21 12.94 59.56 3 0 12.82-999 ?-999 ?-999 ? S4 DTT B2694 mLEU.B 55 -10.94 14.70 62.09 -10.16 14.14 62.35 -11.24 17.15 61.71 -12.11 18.05 61.72 -11.30 15.99 62.70 -10.41 16.28 63.92 3 0 16.32-999 ?-999 ?-999 ? S4 DTT B2694 mHIS.B 56 -10.22 17.16 60.86 -9.59 16.39 60.99 -9.67 17.56 58.51 -9.43 16.34 58.42 -10.03 18.19 59.85 -8.94 19.18 60.27 3 0 18.11-999 ?-999 ?-999 ? S4 DTT B2694 mGLU.B 57 -9.60 18.39 57.47 -9.75 19.35 57.70 -7.89 17.46 55.90 -6.94 18.03 56.45 -9.34 17.90 56.12 -9.79 18.93 55.07 2 0 17.88-999 ?-999 ?-999 ? O2 DTT B2694 mVAL^B 58 -7.76 16.39 55.10 -8.62 15.98 54.81 -6.34 15.81 53.18 -7.35 15.85 52.47 -6.45 15.90 54.70 -6.19 14.49 55.30 3 0 14.60-999 ?-999 ?-999 ? S4 DTT A2694 mASP^B 59 -5.11 15.73 52.68 -4.39 15.85 53.36 -5.01 13.97 51.03 -4.08 13.21 51.24 -4.88 15.48 51.27 -3.50 15.99 50.87 2 0 12.78-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 60 -6.20 13.56 50.61 -6.83 14.30 50.40 -5.53 11.44 49.50 -5.19 10.27 49.69 -6.51 12.13 50.47 -7.99 11.91 50.10 3 0 10.17-999 ?-999 ?-999 ? C4 DTT A2694 mSER^B 61 -5.04 12.17 48.50 -5.41 13.10 48.47 -2.70 11.28 48.18 -1.94 10.49 47.63 -4.06 11.63 47.55 -3.86 12.60 46.37 2 0 8.30-999 ?-999 ?-999 ? C4 DTT A2694 mSER^B 62 -2.42 11.86 49.35 -3.16 12.42 49.71 -1.12 10.45 50.92 -0.08 10.08 51.48 -1.12 11.69 50.02 -0.78 12.92 50.85 2 0 8.39-999 ?-999 ?-999 ? S4 DTT A2694 mLEU^B 63 -2.28 9.82 51.04 -3.00 10.23 50.48 -1.45 7.57 51.53 -1.30 7.23 50.36 -2.46 8.64 51.91 -3.89 8.10 51.79 3 0 6.04-999 ?-999 ?-999 ? S4 DTT A2694 mTRP^B 64 -0.75 7.04 52.52 -0.95 7.43 53.43 0.25 5.06 53.48 0.00 5.48 54.59 0.21 5.97 52.26 1.60 6.56 52.01 3 0 -4.37-999 ?-999 ?-999 ? S4 DTT A2694s mTRP^B 65 0.55 3.79 53.25 0.64 3.53 52.29 1.74 1.80 54.03 1.99 1.51 52.86 0.73 2.88 54.37 -0.59 2.26 54.79 3 0 5.64-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 66 2.35 1.24 55.07 2.14 1.67 55.95 3.17 -0.74 56.17 2.64 -0.30 57.21 3.26 0.12 54.92 4.72 0.55 54.76 3 0 8.09-999 ?-999 ?-999 ? S4 DTT A2694 mILE^B 67 3.70 -1.96 56.08 4.05 -2.19 55.17 5.19 -2.90 57.71 6.10 -3.22 56.93 3.75 -2.86 57.22 3.25 -4.27 56.85 3 0 11.40-999 ?-999 ?-999 ? S4 DTT A2694 mASN^B 68 5.39 -2.55 58.97 4.57 -2.19 59.42 6.60 -3.75 60.73 6.00 -3.54 61.77 6.69 -2.66 59.65 7.10 -1.32 60.27 2 0 14.55-999 ?-999 ?-999 ? S4 DTT A2694 mGLY.B 69 7.17 -4.92 60.46 7.72 -4.94 59.63 5.50 -6.39 61.56 4.80 -6.70 60.60 6.98 -6.07 61.36-999.99-999.99-999.99 1 0 17.55-999 ?-999 ?-999 ? S4 DTT A2694 mASP.B 70 5.02 -6.32 62.81 5.70 -6.02 63.48 2.72 -5.41 63.17 1.58 -5.51 63.60 3.63 -6.64 63.13 3.49 -7.39 64.50 2 0 17.89-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 71 3.24 -4.27 62.73 4.16 -4.36 62.34 2.29 -2.33 61.47 3.24 -2.22 60.68 2.47 -3.02 62.83 3.13 -2.04 63.84 3 0 15.56-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 72 1.07 -1.90 61.19 0.39 -2.14 61.89 0.90 0.32 60.34 0.33 0.77 61.35 0.76 -1.15 59.97 -0.66 -1.42 59.48 3 0 11.90-999 ?-999 ?-999 ? S4 DTT A2694 mASP^B 73 1.66 1.05 59.52 2.09 0.53 58.78 1.13 3.23 58.56 1.46 3.01 57.41 1.82 2.50 59.71 3.29 2.86 59.78 2 0 11.06-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 74 0.14 4.07 58.88 -0.02 4.12 59.86 -0.27 6.31 58.06 -0.18 6.79 59.19 -0.62 4.84 57.87 -2.12 4.67 58.08 3 0 8.85-999 ?-999 ?-999 ? S4 DTT A2694 mASN^B 75 -0.07 7.03 56.96 -0.20 6.52 56.11 -0.54 9.21 56.02 -0.77 8.72 54.93 0.31 8.45 57.04 1.80 8.56 56.72 2 0 9.53-999 ?-999 ?-999 ? S4 DTT A2694 mVAL^B 76 -1.02 10.40 56.39 -0.87 10.64 57.35 -1.35 12.72 55.81 -1.13 13.03 57.00 -1.70 11.27 55.44 -3.24 11.03 55.38 3 0 10.10-999 ?-999 ?-999 ? S4 DTT A2694 mTHR^B 77 -1.26 13.58 54.80 -1.50 13.20 53.90 -2.09 15.82 55.34 -3.14 15.63 54.73 -0.85 14.98 55.02 -0.14 15.51 53.76 2 0 13.02-999 ?-999 ?-999 ? S4 DTT A2694 mLYS^B 78 -1.97 16.72 56.32 -1.08 16.73 56.77 -3.20 18.71 55.60 -2.20 19.13 55.05 -3.08 17.62 56.67 -2.81 18.30 58.02 2 0 16.20-999 ?-999 ?-999 ? S4 DTT A2694 mLYS.B 79 -4.42 19.17 55.35 -5.16 18.67 55.80 -4.05 21.61 55.09 -3.39 22.42 54.42 -4.62 20.33 54.45 -6.10 20.49 54.12 2 0 18.06-999 ?-999 ?-999 ? S4 DTT A2694 mARG.B 80 -4.29 21.77 56.38 -4.79 21.00 56.79 -2.87 22.56 58.21 -3.08 21.56 58.91 -3.87 22.95 57.13 -5.12 23.63 57.72 2 0 21.29-999 ?-999 ?-999 ? S4 DTT A2694 mASN.B 81 -1.79 23.33 58.34 -1.72 24.08 57.69 -1.25 23.55 60.75 -1.05 24.72 61.10 -0.79 23.05 59.38 0.58 23.63 59.02 2 0 22.19-999 ?-999 ?-999 ? S4 DTT A2694 mGLU.B 82 -1.88 22.67 61.52 -1.96 21.76 61.11 -2.43 21.70 63.64 -2.60 20.62 63.05 -2.39 23.00 62.85 -3.80 23.60 62.77 2 0 23.95-999 ?-999 ?-999 ? S4 DTT A2694 mTRP.B 83 -2.29 21.81 64.95 -2.08 22.74 65.27 -3.90 20.21 65.91 -4.82 21.04 65.92 -2.44 20.65 65.83 -1.85 20.93 67.23 3 0 24.03-999 ?-999 ?-999 ? S4 DTT A2694 mTRP.B 84 -4.12 18.89 65.96 -3.31 18.33 65.86 -5.62 17.88 67.58 -4.76 17.15 68.08 -5.47 18.35 66.15 -5.70 17.13 65.25 3 0 21.70-999 ?-999 ?-999 ? S4 DTT B2694 mASP.B 85 -6.72 18.28 68.22 -7.28 18.90 67.67 -7.40 16.35 69.65 -7.15 15.68 70.67 -7.08 17.85 69.58 -8.33 18.60 70.05 2 0 22.23-999 ?-999 ?-999 ? S4 DTT B2694 mSER.B 86 -7.98 15.84 68.57 -8.15 16.50 67.84 -8.20 13.98 67.05 -8.09 14.80 66.15 -8.35 14.43 68.49 -9.78 14.19 69.00 2 0 18.62-999 ?-999 ?-999 ? S4 DTT B2694 mLEU.B 87 -8.20 12.67 66.82 -8.30 12.10 67.64 -9.35 12.30 64.70 -9.35 12.70 63.53 -8.06 12.15 65.46 -7.68 10.66 65.50 3 0 15.45-999 ?-999 ?-999 ? S4 DTT B2694 mLEU.B 88 -10.45 11.97 65.38 -10.27 11.79 66.35 -12.73 12.94 65.37 -12.45 13.53 66.42 -11.79 11.89 64.79 -12.38 10.50 65.03 3 0 13.49-999 ?-999 ?-999 ? S4 DTT B2694 mVAL.B 89 -13.85 13.19 64.67 -13.94 12.62 63.86 -15.40 14.00 66.51 -15.50 12.88 67.00 -14.84 14.20 65.10 -16.02 14.31 64.12 3 0 15.15-999 ?-999 ?-999 ? S4 DTT B2694