HEADER UNKNOWN FUNCTION 21-DEC-06 2OD4 COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: UNCULTURED MARINE ORGANISM; SOURCE 3 ORGANISM_TAXID: 360281; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 7 OTHER_DETAILS: SYNTHETIC GENE: THE GENE PRODUCT WAS BASED ON SOURCE 8 JCVI_PEP_1096665735785 FROM THE SORCERER II GLOBAL OCEAN SAMPLING SOURCE 9 EXPERIMENT AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 8 8 HET MSE A 25 8 HET MSE A 57 13 HET MSE B 1 8 HET MSE B 8 8 HET MSE B 25 8 HET MSE B 57 8 HET CL B 101 1 HET CL A 101 1 HET CL A 102 1 HET CL B 102 1 HET EDO A 103 4 SITE 1 AC1 4 ARG B 11 TRP B 34 ILE B 60 TYR B 62 SITE 1 AC2 3 ARG A 11 TYR A 62 EDO A 103 SITE 1 AC3 3 ARG A 83 GLN A 89 ILE A 90 SITE 1 AC4 2 ARG A 95 ARG B 87 SITE 1 AC5 5 ARG A 11 TRP A 34 PHE A 72 ILE A 75 mGLY.A 0 19.33 32.90 33.63 18.79 33.60 34.09 21.18 31.19 33.85 20.85 30.31 34.66 20.15 31.84 32.95-999.99-999.99-999.99 1 0 17.78-999 ?-999 ?-999 ? CL CL A 101 mMETA 1 22.43 31.61 33.74 22.56 32.37 33.11 23.72 31.57 35.87 24.41 30.98 36.69 23.49 30.95 34.49 24.78 30.95 33.69 2 0 21.32-999 ?-999 ?-999 ? CL CL A 101 mPHE.A 2 23.12 32.72 36.12 22.53 33.05 35.38 22.01 33.49 38.12 20.95 33.50 37.51 23.32 33.44 37.37 23.78 34.87 37.08 3 0 20.87-999 ?-999 ?-999 ? CL CL A 101 mALA.A 3 22.08 33.55 39.45 23.00 33.51 39.84 20.18 35.02 39.91 18.97 35.08 39.74 20.85 33.68 40.24 21.13 33.56 41.71 2 0 19.95-999 ?-999 ?-999 ? CL CL A 101 mGLY.A 4 20.97 36.08 39.83 21.93 35.90 40.02 19.42 37.92 40.49 19.36 37.50 41.65 20.43 37.40 39.49-999.99-999.99-999.99 1 0 18.13-999 ?-999 ?-999 ? CL CL A 101 mSER.A 5 18.57 38.83 40.04 18.68 39.08 39.08 16.55 38.37 41.37 16.13 37.51 40.60 17.58 39.41 40.94 16.89 40.62 40.29 2 0 16.36-999 ?-999 ?-999 ? CL CL A 101 mILE.A 6 16.13 38.48 42.61 16.62 39.14 43.17 13.75 38.18 42.39 13.46 39.35 42.44 15.03 37.67 43.09 14.91 37.76 44.62 3 0 16.46-999 ?-999 ?-999 ? CL CL A 101 mPRO.A 7 13.02 37.29 41.73 13.35 36.35 41.78 10.68 38.02 41.95 9.91 37.12 42.30 11.84 37.67 41.01 11.53 36.43 40.17 3 0 13.05-999 ?-999 ?-999 ? CL CL A 101 mMETA 8 10.58 39.29 42.35 11.26 39.91 41.95 8.24 40.22 42.70 7.36 40.60 43.43 9.55 39.74 43.31 10.10 40.83 44.21 2 0 13.77-999 ?-999 ?-999 ? CL CL A 101 mTYR^A 9 8.12 40.19 41.37 8.91 39.85 40.86 6.61 39.73 39.57 7.49 39.42 38.79 6.90 40.64 40.72 7.06 42.08 40.23 3 0 10.56-999 ?-999 ?-999 ? CL CL A 101 mILE^A 10 5.36 39.28 39.48 4.72 39.67 40.14 3.79 38.77 37.68 2.86 39.30 38.23 4.99 38.30 38.48 4.72 36.92 39.11 3 0 8.69-999 ?-999 ?-999 ? CL CL A 101 mARG^A 11 3.86 38.61 36.36 4.76 38.31 36.05 2.31 37.53 34.82 3.12 36.77 34.35 2.73 38.85 35.46 3.11 39.88 34.39 2 0 6.23-999 ?-999 ?-999 ? CL CL A 101s mVAL^A 12 1.02 37.25 34.82 0.46 37.95 35.27 -0.57 36.44 33.22 -1.52 37.17 33.54 0.46 36.04 34.24 -0.21 35.18 35.32 3 0 7.52-999 ?-999 ?-999 ? O2 EDO A 103 mVAL^A 13 -0.38 36.00 31.98 0.45 35.46 31.85 -2.04 35.01 30.56 -1.43 34.06 30.15 -1.30 36.30 30.91 -0.58 36.82 29.67 3 0 6.24-999 ?-999 ?-999 ? C2 EDO A 103 mSER^A 14 -3.35 35.00 30.70 -3.76 35.80 31.14 -4.40 34.10 28.76 -4.90 35.17 28.41 -4.09 33.85 30.23 -5.34 33.66 31.04 2 0 8.66-999 ?-999 ?-999 ? CL CL A 102 mILE^A 15 -4.12 33.12 27.92 -3.81 32.28 28.38 -5.11 32.14 25.91 -4.77 30.98 26.11 -4.26 33.26 26.46 -2.90 33.27 25.77 3 0 9.68-999 ?-999 ?-999 ? C1 EDO A 103 mTHR^A 16 -6.23 32.48 25.27 -6.42 33.46 25.27 -7.18 31.82 23.15 -7.55 32.92 22.76 -7.11 31.50 24.64 -8.49 31.50 25.25 2 0 12.25-999 ?-999 ?-999 ? CL CL A 102 mALA.A 17 -6.72 30.89 22.32 -6.41 30.05 22.78 -7.95 30.56 20.27 -8.74 29.93 20.95 -6.67 31.09 20.87 -5.46 30.41 20.26 2 0 14.57-999 ?-999 ?-999 ? C1 EDO A 103 mGLN.A 18 -8.13 30.79 18.98 -7.37 31.25 18.52 -9.40 28.89 17.91 -10.47 28.37 17.61 -9.37 30.36 18.32 -9.65 31.24 17.11 2 0 17.31-999 ?-999 ?-999 ? CL CL A 102 mSER~A 19 -8.26 28.21 17.91 -7.45 28.76 18.12 -6.94 26.18 18.19 -6.04 26.90 18.60 -8.21 26.79 17.62 -8.20 26.57 16.10 2 0 19.75-999 ?-999 ?-999 ? C1 EDO A 103 mLYS~A 20 -6.86 24.85 18.17 -7.65 24.37 17.79 -4.43 24.58 17.90 -3.40 24.91 18.49 -5.69 24.17 18.67 -5.89 22.66 18.63 2 0 19.79-999 ?-999 ?-999 ? C1 EDO A 103 mLEU~A 21 -4.51 24.61 16.57 -5.42 24.43 16.20 -2.90 26.34 15.83 -1.71 26.63 15.83 -3.32 24.88 15.75 -3.56 24.45 14.30 3 0 19.91-999 ?-999 ?-999 ? C1 EDO A 103 mGLN~A 22 -3.86 27.24 15.98 -4.78 26.86 15.92 -2.85 28.82 17.56 -1.87 29.55 17.66 -3.54 28.65 16.22 -4.80 29.52 16.13 2 0 17.11-999 ?-999 ?-999 ? C1 EDO A 103 mPHE~A 23 -3.33 28.12 18.60 -4.17 27.61 18.40 -1.24 27.60 19.74 -0.31 28.24 20.21 -2.67 28.11 19.90 -3.46 27.28 20.92 3 0 14.92-999 ?-999 ?-999 ? C1 EDO A 103 mASP~A 24 -1.06 26.48 19.06 -1.91 26.07 18.70 1.26 26.90 18.23 2.45 27.05 18.65 0.30 25.92 18.88 0.26 24.62 18.06 2 0 16.38-999 ?-999 ?-999 ? C1 EDO A 103 mMETA 25 0.78 27.57 17.19 -0.15 27.33 16.91 1.97 29.75 17.45 3.06 30.28 17.36 1.61 28.59 16.54 1.00 29.11 15.25 2 0 15.65-999 ?-999 ?-999 ? C1 EDO A 103 mTHR~A 26 1.04 30.12 18.32 0.21 29.57 18.28 2.30 30.85 20.27 3.20 31.63 20.56 1.24 31.22 19.26 -0.08 31.52 19.97 2 0 11.94-999 ?-999 ?-999 ? C1 EDO A 103 mVAL~A 27 2.26 29.62 20.73 1.52 29.05 20.39 4.64 29.24 21.05 5.59 29.68 21.67 3.26 29.18 21.67 2.94 27.77 22.22 3 0 11.88-999 ?-999 ?-999 ? C1 EDO A 103 mTHR~A 28 4.77 28.79 19.80 3.93 28.42 19.39 6.53 30.29 18.98 7.70 30.61 19.16 6.04 28.84 19.10 5.86 28.22 17.72 2 0 13.95-999 ?-999 ?-999 ? C1 EDO A 103 mTYR~A 29 5.61 31.19 18.70 4.70 30.81 18.57 6.37 33.16 19.98 7.33 33.92 20.06 5.93 32.60 18.61 4.74 33.37 18.09 3 0 11.73-999 ?-999 ?-999 ? C1 EDO A 103 mPHE~A 30 5.66 32.78 21.04 4.88 32.19 20.83 7.37 32.67 22.84 8.13 33.37 23.52 6.03 33.23 22.39 4.89 33.02 23.40 3 0 8.68-999 ?-999 ?-999 ? C1 EDO A 103 mGLU~A 31 7.72 31.45 22.43 7.03 30.99 21.87 10.18 31.55 22.09 11.22 31.87 22.69 9.00 30.88 22.79 9.02 29.38 22.48 2 0 11.35-999 ?-999 ?-999 ? O1 EDO A 103 mASN~A 32 10.02 31.79 20.78 9.08 31.69 20.46 11.33 33.69 19.73 12.44 34.14 19.49 11.15 32.18 19.92 10.99 31.52 18.55 2 0 13.02-999 ?-999 ?-999 ? O1 EDO A 103 mVAL~A 33 10.26 34.44 19.88 9.45 33.92 20.15 9.87 36.67 20.90 10.61 37.53 21.38 10.28 35.90 19.65 9.36 36.31 18.44 3 0 10.95-999 ?-999 ?-999 ? O1 EDO A 103 mTRP~A 34 8.71 36.35 21.46 8.27 35.53 21.09 9.02 37.07 23.80 9.35 38.07 24.40 8.16 37.18 22.53 6.72 36.80 22.85 3 0 -7.15-999 ?-999 ?-999 ? O1 EDO A 103s mSER~A 35 9.35 35.85 24.22 9.08 35.11 23.60 11.46 36.21 25.41 11.88 36.92 26.32 10.05 35.64 25.48 10.08 34.17 25.91 2 0 7.46-999 ?-999 ?-999 ? O1 EDO A 103 mPRO~A 36 12.22 35.94 24.32 11.89 35.26 23.67 13.38 38.22 24.29 14.26 38.87 24.87 13.48 36.68 24.22 14.02 36.22 22.87 3 0 10.30-999 ?-999 ?-999 ? O1 EDO A 103 mLYS~A 37 12.31 38.79 23.73 11.65 38.14 23.34 11.90 40.72 25.12 12.55 41.64 25.53 12.12 40.22 23.70 10.91 40.62 22.84 2 0 8.82-999 ?-999 ?-999 ? O1 EDO A 103 mVAL~A 38 10.95 40.15 25.86 10.46 39.40 25.41 11.89 40.42 28.13 12.15 41.23 29.00 10.70 40.65 27.22 9.39 40.15 27.82 3 0 6.25-999 ?-999 ?-999 ? CL CL A 101 mILE~A 39 12.67 39.36 27.91 12.37 38.76 27.17 14.91 40.20 28.39 15.59 40.71 29.29 13.87 39.14 28.71 14.40 37.72 28.55 3 0 8.98-999 ?-999 ?-999 ? CL CL A 101 mSER~A 40 15.04 40.55 27.12 14.44 40.05 26.49 15.61 42.93 27.34 16.47 43.77 27.55 15.97 41.58 26.71 16.01 41.72 25.17 2 0 11.28-999 ?-999 ?-999 ? CL CL A 101 mLEU~A 41 14.34 43.13 27.66 13.76 42.33 27.50 13.86 44.45 29.70 13.60 45.50 30.29 13.86 44.41 28.17 12.47 44.72 27.62 3 0 9.40-999 ?-999 ?-999 ? CL CL A 101 mGLY~A 42 14.13 43.32 30.33 14.28 42.52 29.75 13.56 42.12 32.52 13.77 41.99 33.74 14.21 43.27 31.78-999.99-999.99-999.99 1 0 9.27-999 ?-999 ?-999 ? CL CL A 101 mALA.A 43 12.75 41.32 31.83 12.57 41.62 30.89 13.28 39.13 32.84 14.34 39.05 32.22 12.18 40.11 32.42 11.18 39.45 31.45 2 0 7.30-999 ?-999 ?-999 ? CL CL A 101 mILE.A 44 13.03 38.42 33.93 12.17 38.65 34.38 13.69 36.08 33.68 14.61 35.39 33.31 13.94 37.40 34.41 13.74 37.17 35.94 3 0 10.31-999 ?-999 ?-999 ? CL CL A 101 mSER^A 45 12.42 35.73 33.51 11.75 36.39 33.85 10.67 34.50 32.38 9.86 35.30 32.80 12.09 34.48 32.88 12.29 33.32 33.85 2 0 9.92-999 ?-999 ?-999 ? CL CL A 101 mALA^A 46 10.37 33.59 31.48 11.14 33.01 31.20 8.71 31.98 30.75 9.55 31.25 30.27 9.02 33.47 30.96 8.90 34.22 29.65 2 0 8.39-999 ?-999 ?-999 ? O1 EDO A 103 mGLU^A 47 7.52 31.54 31.14 6.93 32.22 31.57 5.75 30.15 30.38 4.99 31.06 30.61 7.13 30.16 30.93 7.24 29.31 32.21 2 0 10.47-999 ?-999 ?-999 ? O1 EDO A 103 mPHE^A 48 5.45 29.12 29.62 6.21 28.49 29.47 3.65 27.57 29.53 4.37 26.58 29.40 4.11 28.94 29.05 4.20 29.03 27.52 3 0 10.57-999 ?-999 ?-999 ? C1 EDO A 103 mVAL^A 49 2.45 27.53 30.07 2.01 28.43 30.07 0.53 26.13 29.86 -0.20 27.09 29.60 1.83 26.34 30.61 1.52 26.51 32.11 3 0 13.42-999 ?-999 ?-999 ? C1 EDO A 103 mGLN^A 50 0.28 24.90 29.45 0.95 24.22 29.73 -2.02 24.25 29.58 -1.82 23.40 30.45 -0.88 24.58 28.65 -0.61 23.38 27.76 2 0 15.36-999 ?-999 ?-999 ? C1 EDO A 103 mSER^A 51 -3.18 24.88 29.43 -3.19 25.57 28.71 -5.28 23.59 29.53 -5.75 22.62 30.11 -4.34 24.54 30.27 -5.06 25.80 30.80 2 0 15.07-999 ?-999 ?-999 ? CL CL B 101 mASN^A 52 -5.56 23.87 28.27 -5.23 24.76 27.96 -5.77 23.05 25.98 -4.76 23.68 25.75 -6.28 22.94 27.42 -7.79 23.14 27.54 2 0 18.10-999 ?-999 ?-999 ? CL CL B 101 mGLU.A 53 -6.45 22.42 25.03 -7.34 22.05 25.31 -5.64 23.65 23.00 -4.78 23.74 22.13 -5.89 22.31 23.67 -6.79 21.45 22.76 2 0 19.74-999 ?-999 ?-999 ? C1 EDO A 103 mASN.A 54 -6.39 24.68 23.39 -6.99 24.49 24.16 -6.05 27.11 23.68 -6.28 28.28 23.35 -6.32 25.98 22.72 -7.62 26.26 21.95 2 0 17.15-999 ?-999 ?-999 ? C1 EDO A 103 mSER^A 55 -5.55 26.79 24.88 -5.36 25.82 25.04 -4.26 27.53 26.85 -3.92 26.37 27.10 -5.33 27.85 25.84 -6.62 28.23 26.55 2 0 14.43-999 ?-999 ?-999 ? C1 EDO A 103 mGLY^A 56 -3.72 28.59 27.43 -4.06 29.47 27.10 -2.40 29.73 29.19 -3.11 30.73 29.08 -2.71 28.45 28.44-999.99-999.99-999.99 1 0 12.41-999 ?-999 ?-999 ? C1 EDO A 103 mMETA 57 -1.35 29.64 29.99 -0.91 28.74 29.97 0.57 31.03 30.50 1.43 30.15 30.55 -0.88 30.74 30.80 -0.99 30.43 32.29 2 0 10.00-999 ?-999 ?-999 ? C1 EDO A 103 mTYR^A 58 0.82 32.29 30.19 0.01 32.87 30.09 2.55 33.58 31.24 1.91 34.55 31.59 2.15 32.79 30.00 2.21 33.65 28.76 3 0 7.03-999 ?-999 ?-999 ? C1 EDO A 103 mILE^A 59 3.62 33.14 31.89 4.15 32.46 31.37 5.34 34.25 33.09 6.30 33.58 32.68 3.99 33.60 33.22 4.11 32.45 34.24 3 0 8.00-999 ?-999 ?-999 ? C1 EDO A 103 mILE^A 60 5.40 35.53 33.41 4.53 35.92 33.71 7.06 36.76 34.72 6.28 37.35 35.44 6.65 36.28 33.33 6.55 37.49 32.39 3 0 5.95-999 ?-999 ?-999 ? CL CL A 101 mHIS^A 61 8.32 36.52 35.05 8.84 36.06 34.33 9.74 38.15 36.10 10.52 38.21 35.16 8.88 36.90 36.32 9.76 35.77 36.88 3 0 8.24-999 ?-999 ?-999 ? CL CL A 101 mTYR^A 62 9.57 39.12 37.00 8.91 38.88 37.70 10.93 40.66 38.33 10.45 40.18 39.37 10.26 40.40 36.99 9.21 41.49 36.72 3 0 -8.37-999 ?-999 ?-999 ? CL CL A 101s mPRO.A 63 12.02 41.44 38.33 12.32 41.76 37.43 11.81 42.70 40.46 11.84 42.58 41.69 12.69 41.79 39.58 13.97 42.49 39.12 3 0 11.88-999 ?-999 ?-999 ? CL CL A 101 mASP~A 64 10.94 43.50 39.83 10.93 43.37 38.84 8.99 44.97 39.61 9.01 44.75 38.38 10.10 44.46 40.52 10.93 45.62 41.10 2 0 11.76-999 ?-999 ?-999 ? CL CL A 101 mLYS~A 65 8.01 45.60 40.23 8.10 45.62 41.22 7.37 47.20 38.47 6.73 47.32 37.42 6.91 46.21 39.54 6.04 46.94 40.56 2 0 10.63-999 ?-999 ?-999 ? CL CL A 101 mGLN~A 66 8.42 47.95 38.78 8.87 47.70 39.63 9.39 48.48 36.58 9.12 49.01 35.50 8.86 49.05 37.89 9.88 49.95 38.60 2 0 11.48-999 ?-999 ?-999 ? CL CL A 101 mTHR~A 67 10.12 47.38 36.68 10.30 47.07 37.61 9.43 46.16 34.66 9.40 46.30 33.44 10.60 46.69 35.48 11.59 45.56 35.85 2 0 9.22-999 ?-999 ?-999 ? CL CL A 101 mALA~A 68 8.48 45.53 35.33 8.69 45.41 36.30 6.53 46.15 33.97 6.02 45.94 32.86 7.26 45.07 34.70 6.35 44.45 35.73 2 0 6.17-999 ?-999 ?-999 ? CL CL A 101 mILE~A 69 6.39 47.31 34.60 6.76 47.34 35.53 6.51 48.92 32.73 5.96 49.17 31.67 5.73 48.44 33.97 5.55 49.62 34.93 3 0 8.11-999 ?-999 ?-999 ? CL CL A 101 mSER~A 70 7.82 49.05 32.90 8.14 48.85 33.83 8.51 48.60 30.59 8.32 49.12 29.49 8.69 49.45 31.83 10.13 49.35 32.31 2 0 9.04-999 ?-999 ?-999 ? CL CL A 101 mVAL~A 71 8.55 47.29 30.77 8.66 47.00 31.72 7.05 46.45 29.03 6.92 46.55 27.83 8.42 46.37 29.64 8.73 44.92 30.03 3 0 6.07-999 ?-999 ?-999 ? CL CL A 101 mPHE~A 72 6.03 46.43 29.85 6.26 46.38 30.82 4.40 47.71 28.49 3.83 47.63 27.39 4.69 46.46 29.32 3.66 46.35 30.44 3 0 -5.37-999 ?-999 ?-999 ? CL CL A 101s mASP~A 73 4.84 48.85 28.99 5.23 48.77 29.91 5.38 50.03 26.86 4.82 50.53 25.88 4.74 50.10 28.25 5.34 51.24 29.08 2 0 9.13-999 ?-999 ?-999 ? CL CL A 101 mLYS~A 74 6.53 49.39 26.77 6.87 49.03 27.65 6.57 48.28 24.53 6.73 48.46 23.33 7.23 49.23 25.52 8.67 48.79 25.78 2 0 9.53-999 ?-999 ?-999 ? CL CL A 101 mILE~A 75 5.81 47.29 25.01 5.66 47.32 26.00 3.74 46.36 24.02 3.14 45.50 23.39 5.26 46.28 24.14 5.70 44.84 24.60 3 0 -7.54-999 ?-999 ?-999 ? C2 EDO A 103s mLYS~A 76 3.13 47.39 24.59 3.75 48.06 25.00 1.03 47.39 23.20 -0.01 46.78 23.05 1.66 47.49 24.58 1.16 48.76 25.29 2 0 7.72-999 ?-999 ?-999 ? C2 EDO A 103 mPRO~A 77 1.64 48.01 22.17 2.45 48.54 22.42 1.08 46.45 20.29 0.13 46.07 19.60 1.10 47.87 20.80 2.06 48.70 19.97 3 0 10.26-999 ?-999 ?-999 ? C2 EDO A 103 mGLU~A 78 2.10 45.67 20.62 2.84 46.14 21.11 1.06 43.50 21.08 0.38 42.64 20.57 2.12 44.25 20.27 3.50 43.65 20.47 2 0 8.49-999 ?-999 ?-999 ? C2 EDO A 103 mVAL~A 79 0.90 43.86 22.36 1.53 44.56 22.69 -1.53 43.50 22.56 -2.37 42.61 22.47 -0.14 43.23 23.16 -0.07 43.65 24.65 3 0 5.92-999 ?-999 ?-999 ? C2 EDO A 103 mASP~A 80 -1.79 44.73 22.13 -1.03 45.38 22.24 -3.37 44.23 20.31 -4.50 43.79 20.08 -3.08 45.06 21.55 -3.16 46.57 21.25 2 0 9.40-999 ?-999 ?-999 ? C2 EDO A 103 mGLU~A 81 -2.33 43.98 19.53 -1.48 44.41 19.82 -2.78 41.68 18.76 -3.59 41.01 18.12 -2.45 43.13 18.35 -1.15 43.23 17.54 2 0 10.92-999 ?-999 ?-999 ? C2 EDO A 103 mVAL~A 82 -2.16 41.21 19.84 -1.53 41.85 20.28 -3.88 39.74 20.76 -4.54 38.73 20.49 -2.42 39.85 20.32 -1.42 39.45 21.45 3 0 8.89-999 ?-999 ?-999 ? C2 EDO A 103 mARG~A 83 -4.41 40.79 21.39 -3.77 41.54 21.56 -6.78 40.75 20.61 -7.94 40.45 20.82 -5.81 40.79 21.78 -6.15 42.03 22.58 2 0 -9.01-999 ?-999 ?-999 ? CL CL A 102s mTHR~A 84 -6.34 41.08 19.40 -5.37 41.32 19.36 -7.57 39.65 17.84 -8.65 39.37 17.34 -7.25 41.08 18.26 -6.68 41.86 17.05 2 0 12.47-999 ?-999 ?-999 ? CL CL A 102 mGLN~A 85 -6.64 38.73 18.06 -5.85 39.08 18.56 -7.12 36.39 18.74 -7.39 35.22 18.51 -6.79 37.34 17.61 -5.46 36.82 16.99 2 0 13.91-999 ?-999 ?-999 ? CL CL A 102 mASN~A 86 -7.03 36.88 19.98 -6.92 37.87 20.03 -7.85 36.64 22.26 -7.94 37.86 22.33 -7.09 35.99 21.15 -5.68 35.74 21.70 2 0 11.35-999 ?-999 ?-999 ? CL CL A 102 mARG^A 87 -8.32 35.82 23.18 -8.28 34.85 22.92 -7.72 36.31 25.44 -7.14 35.27 25.75 -8.85 36.31 24.43 -10.04 35.47 24.92 2 0 8.86-999 ?-999 ?-999 ? CL CL A 102 mILE^A 88 -7.40 37.52 25.92 -8.02 38.25 25.62 -6.77 38.32 28.11 -7.59 39.20 28.10 -6.24 37.76 26.80 -5.28 38.82 26.19 3 0 5.85-999 ?-999 ?-999 ? CL CL A 102 mGLN^A 89 -6.29 37.80 29.23 -5.78 36.94 29.10 -5.18 38.46 31.25 -4.47 37.46 31.31 -6.49 38.42 30.51 -7.48 37.64 31.36 2 0 -3.73-999 ?-999 ?-999 ? CL CL A 102s mILE^A 90 -4.84 39.63 31.78 -5.54 40.34 31.70 -3.77 40.07 33.92 -4.63 40.85 34.30 -3.55 39.81 32.43 -2.73 40.95 31.78 3 0 -4.16-999 ?-999 ?-999 ? CL CL A 102s mTHR^A 91 -2.99 39.40 34.74 -2.28 38.85 34.28 -1.75 39.59 36.68 -0.88 38.86 36.21 -3.14 39.46 36.17 -3.77 38.12 36.70 2 0 6.99-999 ?-999 ?-999 ? CL CL A 102 mGLU^A 92 -1.47 40.50 37.60 -2.26 41.00 37.96 0.05 41.23 39.42 -0.86 41.84 39.93 -0.07 40.69 38.01 0.64 41.62 37.05 2 0 9.22-999 ?-999 ?-999 ? O2 EDO A 103 mGLY^A 93 1.19 41.01 40.03 1.84 40.42 39.54 2.67 41.12 41.99 3.49 40.39 41.42 1.44 41.59 41.31-999.99-999.99-999.99 1 0 11.67-999 ?-999 ?-999 ? CL CL A 101 mLYS^A 94 2.79 41.52 43.26 2.01 42.03 43.62 3.96 39.81 44.63 2.92 39.29 45.01 3.98 41.23 44.04 4.17 42.24 45.16 2 0 13.80-999 ?-999 ?-999 ? CL CL A 101 mARG^A 95 5.14 39.21 44.71 5.90 39.74 44.33 5.26 38.10 46.82 6.03 38.88 47.35 5.31 37.89 45.31 6.66 37.28 44.94 2 0 -15.37-999 ?-999 ?-999 ? CL CL A 101s mLEU^A 96 4.33 37.44 47.49 3.71 36.90 46.92 5.15 36.51 49.66 5.63 36.78 50.74 4.22 37.50 48.94 2.76 37.30 49.35 3 0 17.23-999 ?-999 ?-999 ? CL CL B 101 mPHE^A 97 5.33 35.32 49.09 4.80 35.18 48.26 6.60 33.34 48.53 5.89 33.20 47.53 6.22 34.31 49.63 5.62 33.60 50.85 3 0 15.40-999 ?-999 ?-999 ? CL CL B 101 mARG^A 98 7.74 32.70 48.74 8.30 33.11 49.46 8.68 30.47 48.92 9.52 30.78 49.74 8.13 31.53 47.97 9.18 31.87 46.93 2 0 13.85-999 ?-999 ?-999 ? CL CL B 101 mVAL^A 99 8.21 29.24 48.78 7.49 29.15 48.09 9.30 27.12 48.56 8.79 26.96 47.46 8.71 28.11 49.56 7.56 27.45 50.38 3 0 12.64-999 ?-999 ?-999 ? CL CL B 101 mASP.A 100 10.40 26.47 48.92 10.79 26.73 49.81 11.62 24.29 48.75 11.76 24.28 49.98 10.95 25.46 48.02 11.90 26.11 47.01 2 0 12.98-999 ?-999 ?-999 ? CL CL B 101 mGLY.B 0 12.85 2.47 29.67 12.31 1.72 29.30 14.38 4.38 29.15 14.21 5.60 29.06 13.66 3.60 30.23-999.99-999.99-999.99 1 0 27.37-999 ?-999 ?-999 ? CL CL B 101 mMETB 1 15.18 3.68 28.35 15.16 2.70 28.55 15.22 5.25 26.45 15.66 6.36 26.21 16.01 4.27 27.29 16.54 3.19 26.33 2 0 29.89-999 ?-999 ?-999 ? CL CL B 101 mPHE.B 2 14.05 4.82 26.00 13.74 3.96 26.41 12.17 6.40 25.60 11.29 6.85 24.89 13.29 5.57 25.01 12.73 4.61 23.97 3 0 29.15-999 ?-999 ?-999 ? CL CL B 101 mALA.B 3 12.20 6.61 26.91 12.90 6.10 27.40 11.57 8.95 27.07 12.71 9.39 27.12 11.27 7.53 27.54 11.38 7.45 29.06 2 0 25.36-999 ?-999 ?-999 ? CL CL B 101 mGLY.B 4 10.55 9.65 26.62 9.69 9.15 26.57 11.09 11.93 27.42 11.11 11.46 28.56 10.71 11.06 26.23-999.99-999.99-999.99 1 0 24.28-999 ?-999 ?-999 ? CL CL B 101 mSER.B 5 11.41 13.19 27.16 11.50 13.41 26.19 10.25 14.32 28.94 9.18 14.17 28.33 11.60 14.15 28.24 12.15 15.48 27.72 2 0 22.03-999 ?-999 ?-999 ? CL CL B 101 mILE.B 6 10.31 14.59 30.24 11.23 14.70 30.61 9.04 16.15 31.42 9.97 16.67 32.04 9.12 14.69 31.05 9.19 13.85 32.35 3 0 18.34-999 ?-999 ?-999 ? CL CL B 101 mPRO.B 7 7.98 16.83 30.99 7.29 16.34 30.47 7.49 18.49 32.77 6.78 17.68 33.37 7.92 18.25 31.33 6.88 18.79 30.37 3 0 16.41-999 ?-999 ?-999 ? CL CL B 101 mMETB 8 7.95 19.62 33.31 8.67 20.07 32.78 5.92 20.38 34.41 5.39 20.52 33.32 7.41 20.12 34.56 8.15 21.39 34.97 2 0 13.25-999 ?-999 ?-999 ? CL CL B 101 mTYR^B 9 5.22 20.36 35.53 5.77 20.21 36.36 3.50 21.61 36.60 4.04 21.58 37.69 3.79 20.56 35.56 3.15 19.24 35.89 3 0 10.36-999 ?-999 ?-999 ? CL CL B 101 mILE^B 10 2.67 22.55 36.22 2.27 22.38 35.32 0.89 23.75 37.39 0.03 23.54 36.53 2.36 23.72 37.03 2.68 25.03 36.29 3 0 8.61-999 ?-999 ?-999 ? CL CL B 101 mARG^B 11 0.60 24.00 38.67 1.38 24.03 39.29 -0.87 25.65 39.64 0.02 26.14 40.31 -0.75 24.24 39.11 -1.18 23.23 40.17 2 0 -6.15-999 ?-999 ?-999 ? CL CL B 101s mVAL^B 12 -1.96 26.30 39.28 -2.56 25.77 38.68 -3.59 27.65 40.40 -4.60 27.32 39.79 -2.25 27.66 39.71 -2.25 28.65 38.55 3 0 7.90-999 ?-999 ?-999 ? CL CL B 101 mVAL^B 13 -3.56 27.99 41.69 -2.66 28.11 42.10 -5.02 29.69 42.62 -4.31 30.36 43.33 -4.77 28.17 42.44 -4.69 27.49 43.81 3 0 7.87-999 ?-999 ?-999 ? CL CL B 101 mSER^B 14 -6.01 30.21 41.92 -6.53 29.55 41.37 -7.46 31.82 42.97 -8.43 31.05 42.94 -6.31 31.64 41.96 -6.67 32.10 40.55 2 0 11.64-999 ?-999 ?-999 ? CL CL B 101 mILE^B 15 -7.34 32.82 43.85 -6.52 33.39 43.74 -8.78 34.51 44.88 -8.03 35.41 44.51 -8.33 33.06 44.89 -7.78 32.69 46.33 3 0 9.85-999 ?-999 ?-999 ? CL CL B 102 mTHR^B 16 -10.05 34.70 45.22 -10.60 33.87 45.22 -11.40 35.84 46.85 -12.23 34.95 46.93 -10.59 36.02 45.58 -11.46 36.60 44.45 2 0 8.15-999 ?-999 ?-999 ? CL CL B 102 mALA.B 17 -11.10 36.67 47.85 -10.38 37.32 47.61 -12.69 37.84 49.26 -12.45 38.89 48.66 -11.74 36.65 49.15 -10.64 36.72 50.25 2 0 8.65-999 ?-999 ?-999 ? CL CL B 102 mGLN.B 18 -13.76 37.68 50.06 -13.84 36.77 50.45 -14.16 39.87 51.22 -14.70 40.97 51.24 -14.72 38.76 50.31 -16.00 38.19 50.93 2 0 8.74-999 ?-999 ?-999 ? CL CL B 102 mSER~B 19 -13.10 39.58 51.96 -12.72 38.67 51.81 -11.05 40.38 52.99 -10.53 39.28 52.67 -12.54 40.54 52.92 -13.13 40.31 54.30 2 0 12.50-999 ?-999 ?-999 ? CL CL B 102 mLYS~B 20 -10.38 41.44 53.45 -10.96 42.23 53.64 -8.52 40.40 54.66 -7.51 39.71 54.47 -8.92 41.44 53.64 -8.41 42.82 54.10 2 0 15.39-999 ?-999 ?-999 ? CL CL B 102 mLEU~B 21 -9.32 40.24 55.71 -10.11 40.85 55.73 -9.00 37.85 56.10 -8.06 37.12 56.27 -9.02 39.24 56.71 -10.01 39.28 57.86 3 0 16.42-999 ?-999 ?-999 ? CL CL B 102 mGLN~B 22 -10.05 37.47 55.37 -10.78 38.14 55.31 -8.92 35.99 53.76 -8.38 34.91 53.66 -10.06 36.17 54.74 -11.40 35.89 54.06 2 0 13.41-999 ?-999 ?-999 ? CL CL B 102 mPHE~B 23 -8.56 37.03 53.01 -9.15 37.83 53.13 -6.13 36.71 52.86 -5.38 35.79 52.52 -7.40 36.97 52.10 -7.30 38.25 51.29 3 0 13.71-999 ?-999 ?-999 ? CL CL B 102 mASP~B 24 -5.91 37.47 53.93 -6.65 38.11 54.13 -4.53 35.96 55.39 -3.45 35.35 55.37 -4.66 37.34 54.71 -4.56 38.47 55.74 2 0 17.44-999 ?-999 ?-999 ? CL CL B 102 mMETB 25 -5.65 35.47 55.95 -6.42 36.11 55.94 -5.41 33.05 55.48 -4.72 32.09 55.78 -5.71 34.12 56.51 -7.09 33.91 57.17 2 0 17.34-999 ?-999 ?-999 ? CL CL B 102 mTHR~B 26 -5.89 33.24 54.25 -6.41 34.08 54.14 -4.18 32.24 52.72 -3.56 31.18 52.56 -5.66 32.28 53.16 -6.56 32.53 51.99 2 0 14.38-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 27 -3.61 33.41 52.57 -4.23 34.19 52.67 -1.35 32.80 53.33 -0.40 32.06 53.01 -2.19 33.52 52.28 -1.75 35.00 52.09 3 0 14.16-999 ?-999 ?-999 ? CL CL B 101 mTHR~B 28 -1.70 33.00 54.59 -2.48 33.60 54.71 -1.20 30.85 55.66 -0.30 30.10 55.92 -0.99 32.38 55.69 -1.50 32.97 57.01 2 0 15.38-999 ?-999 ?-999 ? CL CL B 101 mTYR~B 29 -2.41 30.42 55.31 -3.11 31.12 55.17 -1.84 28.38 53.99 -1.27 27.30 54.14 -2.64 29.01 55.14 -4.15 28.77 54.97 3 0 12.90-999 ?-999 ?-999 ? CL CL B 101 mPHE~B 30 -1.77 29.05 52.83 -2.29 29.90 52.79 0.48 28.45 52.20 1.18 27.50 51.90 -0.96 28.53 51.73 -1.03 29.45 50.51 3 0 9.86-999 ?-999 ?-999 ? CL CL B 101 mGLU~B 31 0.95 29.45 52.92 0.28 30.13 53.19 2.76 28.41 54.29 3.84 27.78 54.20 2.37 29.49 53.27 2.73 30.86 53.84 2 0 12.11-999 ?-999 ?-999 ? CL CL B 101 mASN~B 32 1.90 28.22 55.28 1.02 28.66 55.14 1.68 26.01 56.52 2.18 25.18 57.28 2.25 27.42 56.47 1.87 28.17 57.73 2 0 13.52-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 33 0.64 25.74 55.73 0.35 26.50 55.16 0.10 23.76 54.34 0.60 22.63 54.22 0.00 24.44 55.72 -1.47 24.53 56.14 3 0 11.43-999 ?-999 ?-999 ? CL CL B 101 mTRP~B 34 -0.38 24.43 53.31 -0.70 25.35 53.54 1.00 23.62 51.43 1.37 22.51 51.02 -0.40 23.82 51.97 -1.26 24.64 51.03 3 0 -7.63-999 ?-999 ?-999 ? CL CL B 101s mSER~B 35 1.81 24.67 51.48 1.41 25.47 51.93 4.04 23.54 51.54 4.58 22.72 50.80 3.17 24.62 50.92 3.86 25.99 50.97 2 0 8.07-999 ?-999 ?-999 ? CL CL B 101 mPRO~B 36 4.17 23.50 52.88 3.65 24.16 53.42 4.60 21.07 53.10 5.43 20.23 52.87 5.06 22.47 53.42 5.03 22.72 54.92 3 0 10.66-999 ?-999 ?-999 ? CL CL B 101 mLYS~B 37 3.28 20.86 53.02 2.71 21.67 53.19 3.13 19.17 51.29 3.67 18.06 51.08 2.75 19.57 52.71 1.21 19.54 52.84 2 0 9.10-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 38 2.83 20.02 50.31 2.47 20.91 50.62 4.53 19.49 48.60 4.93 18.58 47.85 3.05 19.63 48.91 2.29 20.50 47.89 3 0 6.19-999 ?-999 ?-999 ? CL CL B 101 mILE~B 39 5.34 20.35 49.21 4.86 21.03 49.77 7.34 18.99 49.63 8.18 18.31 49.02 6.80 20.30 49.05 7.50 21.50 49.68 3 0 9.03-999 ?-999 ?-999 ? CL CL B 101 mSER~B 40 6.87 18.61 50.81 6.22 19.24 51.23 6.94 16.14 50.52 7.65 15.13 50.50 7.29 17.34 51.40 6.68 17.19 52.80 2 0 11.50-999 ?-999 ?-999 ? CL CL B 101 mLEU~B 41 5.83 16.22 49.79 5.34 17.09 49.87 5.91 15.12 47.51 5.67 14.18 46.76 5.40 15.10 48.96 3.88 15.02 48.99 3 0 10.10-999 ?-999 ?-999 ? CL CL B 101 mGLY~B 42 6.61 16.17 47.10 6.64 16.94 47.75 7.22 17.43 44.99 7.83 17.47 43.92 7.28 16.16 45.81-999.99-999.99-999.99 1 0 9.99-999 ?-999 ?-999 ? CL CL B 101 mALA.B 43 6.47 18.44 45.42 5.92 18.25 46.23 7.89 20.31 44.79 8.61 20.06 45.75 6.49 19.72 44.71 5.42 20.69 45.24 2 0 7.72-999 ?-999 ?-999 ? CL CL B 101 mILE.B 44 8.26 21.07 43.77 7.57 21.17 43.06 9.56 23.03 44.43 10.43 23.33 45.24 9.59 21.70 43.72 10.02 21.88 42.25 3 0 10.63-999 ?-999 ?-999 ? CL CL B 101 mSER^B 45 8.53 23.84 44.15 7.90 23.47 43.47 6.93 25.59 44.77 6.14 25.09 43.99 8.38 25.14 44.78 9.24 26.17 44.03 2 0 10.01-999 ?-999 ?-999 ? CL CL B 101 mALA^B 46 6.59 26.56 45.64 7.33 26.83 46.25 5.44 28.62 46.01 6.25 28.98 46.85 5.28 27.16 45.69 4.41 26.51 46.74 2 0 8.42-999 ?-999 ?-999 ? CL CL B 101 mGLU^B 47 4.72 29.48 45.31 4.16 29.07 44.59 3.42 31.51 45.53 2.54 30.96 44.85 4.78 30.90 45.63 5.72 31.65 44.71 2 0 10.96-999 ?-999 ?-999 ? CL CL B 101 mPHE^B 48 3.26 32.67 46.15 4.07 33.03 46.61 2.18 34.71 45.57 3.09 35.39 45.98 1.98 33.32 46.13 1.33 33.43 47.52 3 0 12.14-999 ?-999 ?-999 ? CL CL B 101 mVAL^B 49 1.29 35.12 44.66 0.57 34.45 44.46 0.11 37.16 44.28 -0.96 36.66 43.97 1.39 36.43 44.02 1.60 36.28 42.48 3 0 14.99-999 ?-999 ?-999 ? CL CL B 101 mGLN^B 50 0.21 38.35 44.88 1.14 38.63 45.12 -1.29 39.94 43.91 -0.43 40.74 43.49 -0.99 39.14 45.15 -0.81 40.09 46.32 2 0 15.79-999 ?-999 ?-999 ? CL CL A 102 mSER^B 51 -2.52 39.79 43.41 -3.11 39.22 43.98 -3.84 41.57 42.34 -3.94 42.44 41.45 -2.95 40.39 42.14 -3.64 39.36 41.26 2 0 12.15-999 ?-999 ?-999 ? CL CL A 102 mASN.B 52 -4.52 41.60 43.49 -4.46 40.77 44.03 -5.55 42.74 45.39 -5.00 41.89 46.10 -5.27 42.79 43.89 -6.54 43.02 43.04 2 0 13.30-999 ?-999 ?-999 ? CL CL A 102 mGLU.B 53 -6.35 43.68 45.88 -6.83 44.22 45.19 -6.74 42.57 48.07 -6.11 42.30 49.09 -6.48 43.86 47.33 -7.62 44.84 47.62 2 0 16.05-999 ?-999 ?-999 ? CL CL B 102 mASN.B 54 -7.68 41.79 47.55 -8.08 42.14 46.70 -8.05 39.33 47.20 -8.85 38.39 47.33 -8.08 40.52 48.15 -9.49 40.69 48.71 2 0 12.97-999 ?-999 ?-999 ? CL CL B 102 mSER^B 55 -7.09 39.32 46.29 -6.45 40.09 46.39 -5.52 37.98 45.00 -4.68 38.84 45.13 -6.97 38.30 45.24 -7.53 38.79 43.91 2 0 12.31-999 ?-999 ?-999 ? CL CL B 102 mGLY^B 56 -5.27 36.76 44.56 -6.05 36.14 44.50 -3.90 34.98 43.66 -4.93 34.28 43.57 -3.95 36.38 44.19-999.99-999.99-999.99 1 0 14.57-999 ?-999 ?-999 ? CL CL B 102 mMETB 57 -2.68 34.58 43.33 -1.96 35.25 43.52 -1.37 32.54 43.53 -0.26 33.05 43.79 -2.40 33.29 42.73 -1.90 33.49 41.29 2 0 11.89-999 ?-999 ?-999 ? CL CL B 101 mTYR^B 58 -1.70 31.28 43.82 -2.64 31.02 43.59 -0.30 29.43 43.30 -1.10 28.80 42.62 -0.79 30.36 44.42 -1.50 29.60 45.53 3 0 8.72-999 ?-999 ?-999 ? CL CL B 101 mILE^B 59 1.00 29.41 43.08 1.55 29.87 43.78 2.50 27.69 42.40 3.40 27.99 43.18 1.55 28.75 41.89 2.31 29.76 40.94 3 0 8.05-999 ?-999 ?-999 ? CL CL B 101 mILE^B 60 2.25 26.44 41.99 1.51 26.36 41.32 3.66 24.62 41.30 3.00 24.32 40.31 3.01 25.31 42.49 2.13 24.27 43.24 3 0 -5.85-999 ?-999 ?-999 ? CL CL B 101s mHIS^B 61 4.97 24.40 41.39 5.38 24.75 42.23 5.99 22.29 40.78 6.52 22.02 41.87 5.73 23.73 40.36 7.06 24.44 40.15 3 0 8.26-999 ?-999 ?-999 ? CL CL B 101 mTYR^B 62 5.65 21.36 39.91 5.23 21.73 39.07 6.83 19.38 39.09 6.87 19.89 37.96 5.87 19.94 40.16 4.55 19.19 40.10 3 0 -8.40-999 ?-999 ?-999 ? CL CL B 101s mPRO.B 63 7.62 18.33 39.44 7.51 17.98 40.37 7.88 17.13 37.27 8.49 17.00 36.21 8.56 17.78 38.46 9.29 16.69 39.25 3 0 12.03-999 ?-999 ?-999 ? CL CL B 101 mASP~B 64 6.67 16.61 37.47 6.32 16.69 38.41 4.48 15.92 36.75 4.10 16.13 37.91 5.93 15.99 36.40 6.48 14.60 36.08 2 0 12.19-999 ?-999 ?-999 ? CL CL B 101 mLYS~B 65 3.65 15.62 35.75 4.11 15.47 34.88 1.82 14.45 36.94 0.96 14.69 37.78 2.20 15.51 35.93 1.48 15.19 34.63 2 0 11.15-999 ?-999 ?-999 ? CL CL B 101 mGLN~B 66 2.47 13.28 36.90 3.19 13.21 36.20 2.23 12.67 39.27 1.31 12.41 40.06 2.12 12.22 37.82 3.01 10.99 37.63 2 0 12.06-999 ?-999 ?-999 ? CL CL B 101 mTHR~B 67 3.34 13.34 39.60 4.00 13.48 38.86 2.47 14.84 41.29 1.90 14.80 42.38 3.55 13.82 40.95 4.94 14.44 41.14 2 0 9.78-999 ?-999 ?-999 ? CL CL B 101 mALA~B 68 2.20 15.77 40.36 2.72 15.66 39.51 -0.16 16.27 40.88 -0.83 16.74 41.79 1.21 16.83 40.58 1.14 17.74 39.39 2 0 6.69-999 ?-999 ?-999 ? CL CL B 101 mILE~B 69 -0.57 15.27 40.12 0.09 14.97 39.44 -1.99 13.88 41.59 -2.98 13.91 42.34 -1.91 14.69 40.30 -2.32 13.78 39.13 3 0 8.27-999 ?-999 ?-999 ? CL CL B 101 mSER~B 70 -0.93 13.12 41.86 -0.20 13.18 41.18 -0.94 13.11 44.33 -1.68 12.77 45.26 -0.88 12.28 43.05 0.41 11.45 43.00 2 0 9.50-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 71 -0.15 14.19 44.38 0.45 14.31 43.59 -1.60 15.75 45.70 -2.20 15.76 46.79 -0.20 15.11 45.54 0.96 16.12 45.50 3 0 6.64-999 ?-999 ?-999 ? CL CL B 101 mPHE~B 72 -2.15 16.25 44.60 -1.60 16.14 43.77 -4.54 15.99 45.29 -5.38 16.45 46.10 -3.47 16.88 44.65 -3.94 17.34 43.27 3 0 5.36-999 ?-999 ?-999 ? CL CL B 101 mASP~B 73 -4.51 14.71 44.90 -3.80 14.51 44.22 -5.32 13.54 46.94 -6.24 13.06 47.59 -5.44 13.71 45.42 -5.20 12.36 44.75 2 0 9.12-999 ?-999 ?-999 ? CL CL B 101 mLYS~B 74 -4.16 13.91 47.49 -3.50 14.29 46.85 -4.14 14.98 49.74 -3.92 14.95 50.97 -3.92 13.74 48.91 -2.50 13.25 49.13 2 0 9.42-999 ?-999 ?-999 ? CL CL B 101 mILE~B 75 -4.54 16.08 49.11 -4.71 15.97 48.13 -6.10 17.90 49.64 -6.30 19.12 49.63 -4.71 17.34 49.84 -3.63 18.40 49.46 3 0 7.67-999 ?-999 ?-999 ? CL CL B 101 mLYS~B 76 -7.08 17.03 49.46 -6.78 16.07 49.38 -8.85 18.31 50.62 -9.51 19.32 50.47 -8.46 17.49 49.39 -9.44 16.32 49.22 2 0 9.76-999 ?-999 ?-999 ? CL CL B 101 mPRO~B 77 -8.46 17.89 51.83 -7.98 17.02 51.88 -8.32 20.18 52.88 -9.04 21.09 53.29 -8.78 18.74 52.99 -8.06 18.04 54.14 3 0 11.75-999 ?-999 ?-999 ? CL CL B 101 mGLU~B 78 -7.12 20.37 52.37 -6.64 19.53 52.13 -7.34 22.52 51.14 -7.61 23.70 51.33 -6.55 21.70 52.18 -5.09 21.59 51.74 2 0 9.33-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 79 -7.66 21.89 50.03 -7.29 20.96 49.97 -9.85 22.93 49.60 -10.28 24.07 49.44 -8.50 22.54 49.01 -8.67 21.61 47.73 3 0 8.71-999 ?-999 ?-999 ? CL CL B 101 mASP~B 80 -10.46 22.03 50.34 -9.95 21.17 50.44 -11.71 23.48 51.91 -12.63 24.28 51.95 -11.77 22.28 50.96 -12.29 21.04 51.71 2 0 12.48-999 ?-999 ?-999 ? CL CL B 101 mGLU~B 81 -10.63 23.61 52.67 -9.93 22.90 52.53 -10.36 26.03 52.90 -11.01 26.99 53.27 -10.48 24.68 53.63 -9.29 24.41 54.56 2 0 13.39-999 ?-999 ?-999 ? CL CL B 101 mVAL~B 82 -9.56 26.07 51.84 -9.07 25.21 51.66 -10.74 27.67 50.34 -11.17 28.82 50.36 -9.42 27.27 51.02 -8.27 27.11 50.04 3 0 11.95-999 ?-999 ?-999 ? CL CL B 101 mARG~B 83 -11.44 26.68 49.79 -10.97 25.79 49.81 -13.77 27.58 50.17 -14.66 28.30 49.73 -12.76 26.92 49.23 -13.34 25.60 48.74 2 0 9.58-999 ?-999 ?-999 ? CL CL B 102 mTHR~B 84 -13.68 27.31 51.47 -12.93 26.71 51.73 -14.48 29.38 52.54 -15.44 30.07 52.89 -14.62 27.87 52.41 -14.52 27.22 53.82 2 0 10.21-999 ?-999 ?-999 ? CL CL B 102 mGLN~B 85 -13.28 29.90 52.29 -12.62 29.24 51.94 -12.86 32.13 51.28 -12.64 33.35 51.37 -13.00 31.31 52.53 -11.69 31.44 53.33 2 0 9.76-999 ?-999 ?-999 ? CL CL B 102 mASN~B 86 -12.94 31.47 50.11 -13.23 30.52 50.17 -13.38 31.61 47.69 -13.76 30.44 47.66 -12.61 32.14 48.86 -11.17 31.86 48.48 2 0 7.17-999 ?-999 ?-999 ? CL CL B 102 mARG^B 87 -13.53 32.46 46.69 -13.43 33.42 46.96 -12.49 31.55 44.74 -11.47 32.27 44.78 -13.81 32.01 45.33 -14.34 33.16 44.49 2 0 -4.61-999 ?-999 ?-999 ? CL CL B 102s mILE^B 88 -12.46 30.33 44.21 -13.32 29.82 44.25 -11.35 29.31 42.19 -12.44 28.87 41.78 -11.22 29.83 43.62 -10.49 28.77 44.52 3 0 7.79-999 ?-999 ?-999 ? CL CL B 102 mGLN^B 89 -10.25 29.35 41.46 -9.49 29.85 41.88 -8.85 27.99 40.13 -7.81 28.59 40.47 -10.16 28.71 40.16 -10.22 29.72 39.04 2 0 10.17-999 ?-999 ?-999 ? CL CL B 102 mILE^B 90 -8.86 26.71 39.78 -9.78 26.34 39.61 -7.34 25.66 38.18 -8.21 25.13 37.51 -7.61 25.95 39.66 -7.66 24.63 40.46 3 0 9.35-999 ?-999 ?-999 ? CL CL B 101 mTHR^B 91 -6.15 26.00 37.70 -5.53 26.39 38.39 -4.42 25.15 36.31 -3.57 25.54 37.10 -5.77 25.83 36.29 -5.61 27.17 35.55 2 0 10.52-999 ?-999 ?-999 ? CL CL B 101 mGLU^B 92 -4.22 24.14 35.49 -4.95 23.93 34.85 -2.64 22.74 34.26 -3.53 22.48 33.44 -2.98 23.41 35.58 -3.05 22.36 36.67 2 0 9.48-999 ?-999 ?-999 ? CL CL B 101 mGLY^B 93 -1.37 22.43 34.10 -0.77 22.65 34.88 0.56 21.64 32.83 1.31 22.06 33.72 -0.92 21.83 32.88-999.99-999.99-999.99 1 0 11.80-999 ?-999 ?-999 ? CL CL B 101 mLYS^B 94 1.00 21.01 31.75 0.29 20.69 31.12 3.01 22.14 31.06 2.36 22.91 30.35 2.42 20.83 31.52 2.63 19.77 30.43 2 0 13.62-999 ?-999 ?-999 ? CL CL B 101 mARG^B 95 4.25 22.37 31.47 4.58 21.73 32.16 5.43 23.17 29.50 5.98 22.13 29.21 5.04 23.46 30.95 6.28 23.65 31.77 2 0 15.11-999 ?-999 ?-999 ? CL CL B 101 mLEU^B 96 5.07 24.08 28.60 4.53 24.83 28.99 6.87 24.50 26.94 7.61 23.91 26.15 5.46 23.99 27.18 4.49 24.76 26.32 3 0 15.59-999 ?-999 ?-999 ? C1 EDO A 103 mPHE^B 97 7.25 25.57 27.61 6.52 26.02 28.13 8.95 26.93 28.77 8.06 27.47 29.39 8.64 26.04 27.59 8.92 26.81 26.27 3 0 14.44-999 ?-999 ?-999 ? C1 EDO A 103 mARG^B 98 10.23 27.07 29.07 10.83 26.37 28.66 11.88 28.76 29.20 12.73 28.03 28.71 10.71 28.14 29.91 11.18 27.61 31.25 2 0 13.42-999 ?-999 ?-999 ? O1 EDO A 103 mVAL^B 99 11.90 30.08 29.11 11.07 30.52 29.47 13.54 31.72 29.68 12.77 32.36 30.38 13.02 30.83 28.56 12.57 31.69 27.34 3 0 12.46-999 ?-999 ?-999 ? O1 EDO A 103 mASP.B 100 14.85 31.77 29.88 15.41 31.22 29.25 16.66 33.28 30.60 17.17 33.14 29.49 15.36 32.59 30.96 15.54 31.73 32.19 2 0 13.29-999 ?-999 ?-999 ? CL CL A 101