HEADER UNKNOWN FUNCTION 16-DEC-08 3FKA COMPND UNCHARACTERIZED NTF-2 LIKE PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SILICIBACTER POMEROYI DSS-3; SOURCE 3 ORGANISM_TAXID: 246200; SOURCE 4 GENE: SPO1084, YP_166335.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 13 HET MSE A 19 13 HET MSE A 21 16 HET MSE A 58 8 HET MSE A 84 8 HET MSE A 94 8 HET MSE B 1 13 HET MSE B 19 13 HET MSE B 21 13 HET MSE B 58 8 HET MSE B 84 13 HET MSE B 94 8 HET MSE C 1 8 HET MSE C 19 13 HET MSE C 21 16 HET MSE C 58 8 HET MSE C 84 13 HET MSE C 94 8 HET MSE D 1 13 HET MSE D 19 13 HET MSE D 21 8 HET MSE D 58 8 HET MSE D 84 16 HET MSE D 94 8 HET UNL A 120 4 HET UNL A 121 4 HET ACT A 122 4 HET ACT A 123 4 HET EDO A 124 4 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET UNL B 120 3 HET UNL B 121 3 HET UNL B 122 3 HET ACT B 123 4 HET EDO B 124 4 HET EDO B 125 4 HET UNL C 120 4 HET UNL C 121 5 HET UNL D 120 6 HET UNL D 121 4 HET EDO D 122 4 SITE 1 AC1 8 TYR A 17 MSE A 21 GLU A 39 ASN A 89 SITE 1 AC2 7 MSE A 21 GLU A 39 PHE A 55 MSE A 58 SITE 1 AC3 9 GLU A 30 ARG A 110 HOH A 145 HOH A 317 SITE 1 AC4 7 ASP A 90 GLY A 93 MSE A 94 ARG A 95 SITE 1 AC5 6 GLY A 35 LYS A 36 TRP B 49 GLU B 60 SITE 1 AC6 8 GLY A 35 LYS A 36 EDO A 126 HOH A 177 SITE 1 AC7 7 GLY A 35 SER A 51 ARG A 52 ASP A 53 SITE 1 AC8 6 ARG A 31 HOH A 158 HOH A 265 HOH A 371 SITE 1 AC9 7 MSE B 21 GLU B 39 ASN B 89 PHE B 96 SITE 1 BC1 8 MSE B 21 GLU B 39 MSE B 58 CYS B 59 SITE 1 BC2 7 GLU B 39 TYR B 43 LEU B 48 ASN B 50 SITE 1 BC3 5 ARG B 110 EDO B 124 HOH B 186 GLY C 35 SITE 1 BC4 6 ARG B 31 SER B 108 TRP B 109 ACT B 123 SITE 1 BC5 4 TRP A 49 GLY B 35 LYS B 36 HOH B 303 SITE 1 BC6 7 TYR C 17 MSE C 21 ASN C 89 PHE C 96 SITE 1 BC7 8 MSE C 21 GLU C 39 TYR C 43 LEU C 48 SITE 1 BC8 10 MSE D 21 GLU D 39 TYR D 43 LEU D 48 SITE 1 BC9 7 TYR D 17 MSE D 21 ASN D 89 PHE D 96 SITE 1 CC1 7 GLY B 107 SER B 108 HOH B 437 TRP D 49 mMETA 1 23.06 47.25 4.05 23.05 47.32 3.05 21.88 46.39 6.22 20.69 46.58 5.91 23.07 47.14 5.56 23.24 48.51 6.29 2 0 15.74-999 ?-999 ?-999 ? O2 EDO A 127 mTHR~A 2 22.25 45.47 7.12 23.24 45.41 7.24 20.67 45.42 9.03 21.06 46.56 9.29 21.29 44.64 7.86 21.99 43.41 8.47 2 0 18.05-999 ?-999 ?-999 ? O4 UNL D 121 mTHR~A 3 19.71 44.81 9.72 19.48 43.90 9.36 20.08 45.75 12.00 20.02 46.83 12.60 19.05 45.41 10.90 17.91 44.49 11.47 2 0 15.53-999 ?-999 ?-999 ? O4 UNL D 121 mSER~A 4 21.04 44.84 12.22 20.96 44.03 11.65 23.00 46.17 12.76 23.38 47.01 13.57 22.10 45.02 13.20 22.94 43.76 13.34 2 0 16.40-999 ?-999 ?-999 ? O4 UNL D 121 mGLU~A 5 23.36 46.16 11.47 23.00 45.39 10.95 23.57 48.60 11.00 24.29 49.55 11.27 24.22 47.20 10.89 24.66 46.84 9.46 2 0 16.65-999 ?-999 ?-999 ? O2 EDO A 127 mHIS~A 6 22.24 48.73 10.84 21.76 47.88 10.59 21.69 50.54 12.46 21.92 51.73 12.68 21.60 50.05 11.01 20.14 50.08 10.56 3 0 14.77-999 ?-999 ?-999 ? O2 EDO A 127 mILE~A 7 21.51 49.64 13.43 21.30 48.72 13.10 23.05 50.53 15.12 23.23 51.57 15.73 21.62 50.02 14.86 21.25 48.89 15.85 3 0 16.80-999 ?-999 ?-999 ? O2 EDO A 127 mALA~A 8 24.05 49.80 14.63 23.75 48.96 14.17 25.74 51.52 14.06 26.48 52.36 14.56 25.47 50.20 14.76 26.41 49.13 14.20 2 0 15.92-999 ?-999 ?-999 ? O2 EDO A 127 mALA~A 9 25.12 51.72 12.90 24.55 50.96 12.59 24.68 54.13 12.92 25.24 55.25 12.93 25.30 52.96 12.16 24.69 52.86 10.79 2 0 12.16-999 ?-999 ?-999 ? O2 EDO A 127 mLEU~A 10 23.55 53.89 13.57 23.20 52.96 13.47 23.69 55.23 15.64 23.79 56.38 16.00 22.88 54.93 14.38 21.43 54.58 14.68 3 0 12.79-999 ?-999 ?-999 ? O2 EDO A 127 mTHR~A 11 24.29 54.21 16.26 24.10 53.32 15.86 26.37 55.24 17.04 26.78 56.16 17.76 25.15 54.36 17.42 25.60 52.97 17.88 2 0 15.16-999 ?-999 ?-999 ? O2 EDO A 127 mALA~A 12 26.94 54.93 15.87 26.49 54.16 15.42 27.73 57.10 15.06 28.53 58.03 15.31 28.11 55.65 15.32 28.61 54.97 14.05 2 0 12.76-999 ?-999 ?-999 ? O2 EDO A 127 mLEU~A 13 26.53 57.30 14.52 26.03 56.46 14.32 25.97 59.48 15.54 26.38 60.65 15.55 26.01 58.64 14.25 24.60 58.56 13.65 3 0 10.32-999 ?-999 ?-999 ? O2 EDO A 127 mVAL~A 14 25.49 58.88 16.64 25.19 57.94 16.50 26.82 60.01 18.40 27.03 61.14 18.84 25.41 59.59 17.93 24.73 58.77 19.02 3 0 10.93-999 ?-999 ?-999 ? O1 UNL A 120 mGLU~A 15 27.77 59.10 18.30 27.47 58.22 17.93 29.71 60.56 17.86 30.35 61.47 18.41 29.16 59.40 18.70 30.02 58.17 18.56 2 0 12.14-999 ?-999 ?-999 ? O1 UNL A 120 mTHR~A 16 29.48 60.50 16.56 28.98 59.68 16.27 29.29 62.87 16.01 29.98 63.90 16.05 29.92 61.56 15.64 29.58 61.20 14.18 2 0 11.53-999 ?-999 ?-999 ? O2 EDO A 127 mTYR~A 17 27.99 62.85 16.28 27.57 61.94 16.18 27.78 64.66 17.98 28.10 65.86 18.00 27.25 64.02 16.69 25.75 63.65 16.83 3 0 -9.18-999 ?-999 ?-999 ? O1 UNL A 120s mVAL~A 18 27.90 63.86 19.03 27.66 62.91 18.85 29.78 64.95 20.21 30.04 66.04 20.72 28.36 64.39 20.32 28.25 63.35 21.47 3 0 7.54-999 ?-999 ?-999 ? O1 UNL A 120 mMETA 19 30.67 64.25 19.52 30.31 63.41 19.13 32.13 65.95 18.47 32.86 66.89 18.79 32.05 64.70 19.36 32.90 63.57 18.77 2 0 10.66-999 ?-999 ?-999 ? O1 UNL A 120 mALA~A 20 31.37 65.96 17.37 30.82 65.13 17.24 30.84 68.35 17.17 31.36 69.45 16.97 31.38 67.11 16.45 30.59 66.81 15.18 2 0 9.90-999 ?-999 ?-999 ? O4 UNL A 121 mMETA 21 29.78 68.18 17.97 29.43 67.24 17.98 30.26 69.85 19.72 30.50 71.06 19.75 29.22 69.28 18.75 28.01 68.87 19.60 2 0 6.30-999 ?-999 ?-999 ? O4 UNL A 121s mTHR~A 22 30.88 68.97 20.50 30.58 68.02 20.35 33.08 70.10 20.83 33.48 71.18 21.30 31.89 69.36 21.47 32.41 68.11 22.20 2 0 8.54-999 ?-999 ?-999 ? O4 UNL A 121 mARG~A 23 33.56 69.54 19.72 33.06 68.72 19.44 34.41 71.24 18.01 35.35 71.86 17.52 34.71 70.08 18.99 35.37 68.94 18.18 2 0 10.90-999 ?-999 ?-999 ? O4 UNL A 121 mGLY~A 24 33.13 71.54 17.76 32.47 71.00 18.28 33.17 72.17 15.41 33.69 73.00 14.65 32.75 72.59 16.82-999.99-999.99-999.99 1 0 9.13-999 ?-999 ?-999 ? O4 UNL A 121 mASP~A 25 32.94 70.90 15.07 32.48 70.37 15.78 32.23 70.60 12.74 31.31 69.78 12.60 33.34 70.35 13.77 33.69 68.85 13.95 2 0 11.38-999 ?-999 ?-999 ? O4 UNL A 121 mARG~A 26 32.32 71.72 12.02 33.13 72.28 12.21 31.16 71.00 9.90 30.02 70.61 9.61 31.30 72.07 11.03 31.49 73.49 10.48 2 0 8.91-999 ?-999 ?-999 ? O ACT A 122 mPRO~A 27 32.26 70.57 9.27 33.12 70.98 9.56 31.32 68.32 8.68 30.41 67.91 7.97 32.12 69.54 8.23 33.56 69.18 7.87 3 0 6.33-999 ?-999 ?-999 ? O ACT A 122 mALA~A 28 31.64 67.77 9.86 32.40 68.23 10.32 29.46 66.89 10.68 28.58 66.12 10.29 30.93 66.61 10.41 31.60 66.14 11.70 2 0 7.53-999 ?-999 ?-999 ? O ACT A 122 mLEU~A 29 29.17 68.03 11.31 29.96 68.60 11.55 26.98 68.60 10.32 25.80 68.22 10.28 27.78 68.38 11.60 27.71 69.61 12.52 3 0 7.83-999 ?-999 ?-999 ? O ACT A 122 mGLU~A 30 27.58 69.18 9.28 28.53 69.45 9.46 26.64 68.02 7.30 25.64 67.87 6.61 26.87 69.37 7.99 27.56 70.40 7.09 2 0 -4.47-999 ?-999 ?-999 ? O ACT A 122s mARG~A 31 27.53 67.05 7.47 28.33 67.30 8.02 26.18 64.97 7.58 25.38 64.32 6.90 27.31 65.73 6.87 28.56 64.86 6.88 2 0 -3.86-999 ?-999 ?-999 ? C2 EDO A 127s mILE~A 32 26.07 65.08 8.91 26.72 65.72 9.33 23.68 64.95 9.89 22.77 64.25 10.31 25.05 64.30 9.65 25.59 63.73 10.99 3 0 5.46-999 ?-999 ?-999 ? O2 EDO A 127 mPHE^A 33 23.56 66.25 9.66 24.43 66.68 9.40 21.85 67.47 8.39 22.65 68.08 7.70 22.29 66.99 9.77 22.39 68.24 10.64 3 0 7.74-999 ?-999 ?-999 ? CH3 ACT A 122 mPHE^A 34 20.60 67.22 8.01 20.07 66.66 8.64 20.15 69.30 6.84 20.05 69.90 7.94 20.08 67.77 6.76 18.65 67.35 6.48 3 0 4.42-999 ?-999 ?-999 ? O1 EDO A 124 mGLY^A 35 20.24 69.94 5.68 20.26 69.35 4.87 19.17 72.11 6.25 19.39 73.15 6.85 20.32 71.37 5.61-999.99-999.99-999.99 1 0 -3.49-999 ?-999 ?-999 ? O1 EDO A 124s mLYS^A 36 17.96 71.55 6.13 17.95 70.70 5.62 16.42 71.67 8.13 15.38 72.04 8.69 16.75 72.16 6.70 15.56 71.97 5.76 2 0 3.70-999 ?-999 ?-999 ? O1 EDO A 124s mALA^A 37 17.31 70.86 8.73 18.11 70.62 8.18 17.08 71.55 11.06 17.75 72.57 10.84 17.09 70.38 10.07 18.17 69.39 10.44 2 0 6.27-999 ?-999 ?-999 ? O1 EDO A 124 mSER^A 38 16.31 71.41 12.11 15.78 70.56 12.11 16.60 71.80 14.51 16.48 70.59 14.69 16.26 72.42 13.16 14.90 73.12 13.20 2 0 8.28-999 ?-999 ?-999 ? C1 EDO A 126 mGLU^A 39 17.10 72.64 15.40 17.21 73.57 15.04 16.52 73.23 17.52 16.66 74.45 17.43 17.45 72.30 16.76 18.88 72.60 17.13 2 0 7.20-999 ?-999 ?-999 ? O2 UNL A 121s mVAL^A 40 15.61 72.65 18.30 15.70 71.65 18.36 14.46 73.05 20.47 14.45 71.89 20.85 14.57 73.39 19.00 13.19 73.09 18.31 3 0 7.97-999 ?-999 ?-999 ? O2 UNL A 121 mGLY^A 41 14.33 74.07 21.30 14.35 74.97 20.85 14.11 75.21 23.45 14.16 76.26 22.82 14.17 73.88 22.73-999.99-999.99-999.99 1 0 7.18-999 ?-999 ?-999 ? O1 UNL A 121 mHIS^A 42 13.96 75.15 24.76 13.86 74.22 25.13 15.29 76.63 26.19 16.01 75.70 26.60 13.93 76.36 25.57 12.88 76.32 26.66 3 0 7.60-999 ?-999 ?-999 ? O1 UNL A 121 mTYR^A 43 15.64 77.91 26.25 14.98 78.54 25.84 16.56 79.61 27.60 16.12 80.57 26.97 16.88 78.32 26.87 17.98 78.50 25.83 3 0 6.24-999 ?-999 ?-999 ? O1 UNL A 121 mGLU.A 44 16.69 79.58 28.93 17.01 78.70 29.28 14.97 81.21 29.58 14.70 82.42 29.52 16.42 80.73 29.78 17.44 81.84 29.51 2 0 9.58-999 ?-999 ?-999 ? O1 UNL A 121 mGLY.A 45 14.05 80.25 29.42 14.42 79.33 29.48 12.23 80.92 27.76 11.02 80.97 27.47 12.64 80.54 29.19-999.99-999.99-999.99 1 0 11.51-999 ?-999 ?-999 ? O1 UNL A 121 mGLU^A 46 13.22 81.18 26.90 14.14 81.09 27.30 13.04 80.37 24.59 13.82 79.46 24.81 12.99 81.57 25.50 13.99 82.63 25.00 2 0 10.47-999 ?-999 ?-999 ? O1 UNL A 121 mLEU^A 47 12.18 80.38 23.57 11.57 81.17 23.55 13.28 79.65 21.63 13.31 80.73 21.04 12.15 79.33 22.58 10.86 79.36 21.77 3 0 7.88-999 ?-999 ?-999 ? C1 EDO B 125 mLEU^A 48 14.23 78.73 21.49 14.12 77.95 22.11 15.01 77.92 19.39 14.88 76.75 19.64 15.32 78.86 20.52 16.67 78.49 21.09 3 0 7.40-999 ?-999 ?-999 ? O1 UNL A 121 mTRP^A 49 14.85 78.44 18.18 14.94 79.43 18.14 15.75 77.88 16.07 15.75 78.87 15.35 14.59 77.63 17.01 13.27 78.03 16.38 3 0 -6.32-999 ?-999 ?-999 ? C2 EDO B 125s mASN^A 50 16.76 77.02 16.13 16.62 76.25 16.76 18.00 76.41 14.06 17.70 75.23 14.07 17.95 77.19 15.33 19.19 76.70 16.10 2 0 7.78-999 ?-999 ?-999 ? O3 UNL A 121 mSER^A 51 18.43 77.07 13.00 18.58 78.04 13.16 19.93 75.63 11.92 20.64 75.80 12.92 18.67 76.43 11.73 18.94 77.47 10.65 2 0 -4.62-999 ?-999 ?-999 ? O1 EDO A 126s mARG~A 52 20.28 74.78 10.96 19.64 74.72 10.19 22.73 74.96 11.17 23.61 74.74 12.00 21.54 74.00 11.10 21.72 72.97 9.99 2 0 -3.85-999 ?-999 ?-999 ? C1 EDO A 126s mASP~A 53 22.72 76.03 10.39 21.91 76.10 9.80 23.97 77.61 11.77 25.09 77.72 12.27 23.81 77.02 10.39 23.58 78.21 9.44 2 0 -3.93-999 ?-999 ?-999 ? O1 EDO A 126s mALA~A 54 22.84 78.02 12.35 22.02 77.87 11.79 23.31 77.70 14.77 24.11 78.10 15.63 22.82 78.65 13.69 21.44 79.12 14.02 2 0 6.61-999 ?-999 ?-999 ? O1 EDO A 126 mPHE~A 55 22.81 76.47 14.74 22.12 76.34 14.03 24.72 75.15 15.59 25.44 75.14 16.62 23.22 75.41 15.67 22.39 74.12 15.42 3 0 -4.72-999 ?-999 ?-999 ? O3 UNL A 121s mILE~A 56 25.21 75.00 14.36 24.54 75.07 13.63 27.49 75.97 14.64 28.52 75.77 15.28 26.65 74.76 14.16 26.96 74.37 12.72 3 0 6.68-999 ?-999 ?-999 ? O4 UNL A 121 mALA~A 57 27.04 77.19 14.36 26.20 77.19 13.81 27.85 78.40 16.35 28.90 78.77 16.87 27.71 78.41 14.81 26.96 79.64 14.35 2 0 7.82-999 ?-999 ?-999 ? O3 UNL A 121 mMETA 58 26.81 77.97 17.05 26.02 77.71 16.50 27.85 76.86 18.99 28.53 77.09 19.98 26.84 77.89 18.52 25.46 77.62 19.11 2 0 -4.87-999 ?-999 ?-999 ? O3 UNL A 121s mCYH~A 59 27.94 75.74 18.27 27.28 75.68 17.52 30.34 75.25 18.37 31.24 75.00 19.19 28.93 74.70 18.58 28.73 73.46 17.73 2 0 -5.25-999 ?-999 ?-999 ? O4 UNL A 121s mGLU~A 60 30.55 75.99 17.28 29.75 76.09 16.69 32.24 77.59 18.09 33.38 77.58 18.56 31.85 76.59 17.01 31.84 77.26 15.63 2 0 9.01-999 ?-999 ?-999 ? O4 UNL A 121 mASP~A 61 31.28 78.40 18.51 30.39 78.25 18.07 31.97 78.81 20.87 32.91 79.31 21.48 31.52 79.41 19.55 30.26 80.25 19.79 2 0 9.28-999 ?-999 ?-999 ? O3 UNL A 121 mALA~A 62 31.33 77.71 21.26 30.64 77.39 20.60 32.58 75.86 22.42 32.82 75.19 23.42 31.59 77.02 22.51 30.26 76.50 23.07 2 0 8.69-999 ?-999 ?-999 ? O3 UNL A 121 mALA~A 63 33.19 75.67 21.25 33.01 76.37 20.56 35.15 74.31 22.08 35.74 75.28 22.60 34.05 74.51 21.03 34.66 74.56 19.62 2 0 9.98-999 ?-999 ?-999 ? O4 UNL A 121 mASP.A 64 35.40 73.04 22.38 34.82 72.40 21.88 37.16 71.50 22.61 36.57 70.48 22.28 36.40 72.60 23.33 35.71 72.09 24.57 2 0 12.58-999 ?-999 ?-999 ? O4 UNL A 121 mALA.A 65 38.44 71.73 22.34 38.76 72.62 22.67 39.87 69.62 22.45 40.34 68.63 21.89 39.31 70.77 21.62 40.48 71.53 21.00 2 0 15.29-999 ?-999 ?-999 ? O4 UNL A 121 mGLU.A 66 39.79 69.72 23.77 39.28 70.51 24.09 39.52 67.85 25.52 39.89 66.71 25.77 40.39 68.74 24.65 41.32 69.50 25.63 2 0 16.28-999 ?-999 ?-999 ? CH3 ACT A 123 mTHR.A 67 38.36 68.33 25.98 38.13 69.25 25.64 36.88 66.30 26.27 36.59 66.28 25.09 37.53 67.54 26.89 36.40 68.39 27.51 2 0 12.76-999 ?-999 ?-999 ? CH3 ACT A 123 mASP.A 68 36.70 65.28 27.10 37.04 65.45 28.03 34.65 64.26 27.29 34.44 64.14 28.50 36.06 64.04 26.75 36.70 62.84 27.43 2 0 12.56-999 ?-999 ?-999 ? CH3 ACT A 123 mPRO.A 69 33.68 64.54 26.43 33.95 64.52 25.47 31.53 63.63 27.37 31.75 62.54 26.86 32.34 64.85 26.92 31.68 65.43 25.68 3 0 9.56-999 ?-999 ?-999 ? CH3 ACT A 123 mPHE.A 70 30.66 63.83 28.36 30.68 64.76 28.75 28.64 62.64 27.86 28.06 63.64 27.42 29.78 62.79 28.84 29.12 63.11 30.19 3 0 8.34-999 ?-999 ?-999 ? CH3 ACT A 123 mTRP^A 71 28.29 61.40 27.54 28.88 60.69 27.91 26.69 59.71 26.88 27.48 58.87 27.29 27.12 61.16 26.71 27.34 61.50 25.23 3 0 9.34-999 ?-999 ?-999 ? O1 UNL A 120 mALA^A 72 25.42 59.46 26.58 24.90 60.27 26.30 23.66 58.03 25.73 22.99 59.03 25.51 24.85 58.12 26.64 24.42 57.76 28.08 2 0 11.37-999 ?-999 ?-999 ? O1 UNL A 120 mILE^A 73 23.44 56.86 25.15 24.15 56.18 25.33 21.26 55.92 25.24 21.54 54.86 25.81 22.28 56.59 24.32 22.61 55.68 23.14 3 0 12.30-999 ?-999 ?-999 ? O1 UNL A 120 mSER^A 74 20.08 56.54 25.41 20.01 57.40 24.91 18.08 55.09 25.41 17.54 54.10 25.95 19.01 55.99 26.25 18.23 57.09 26.92 2 0 13.78-999 ?-999 ?-999 ? O1 UNL A 120 mSER^A 75 17.85 55.46 24.15 18.28 56.32 23.87 17.28 54.91 21.80 17.71 56.01 21.43 17.01 54.65 23.27 15.53 54.87 23.55 2 0 15.40-999 ?-999 ?-999 ? O1 UNL A 120 mVAL^A 76 17.03 53.87 21.00 16.74 53.05 21.49 16.00 53.06 19.03 15.79 51.93 19.50 17.17 53.91 19.56 18.55 53.39 19.06 3 0 16.45-999 ?-999 ?-999 ? O1 UNL A 120 mSER^A 77 15.22 53.65 18.11 15.51 54.58 17.89 14.16 53.15 15.99 14.56 54.23 15.53 14.05 53.00 17.49 12.75 53.62 17.95 2 0 17.01-999 ?-999 ?-999 ? O3 UNL B 120 mVAL^A 78 13.79 52.12 15.24 13.45 51.34 15.77 12.64 51.47 13.16 12.16 50.47 13.66 13.88 52.11 13.79 15.08 51.28 13.33 3 0 15.50-999 ?-999 ?-999 ? O3 UNL B 120 mGLN^A 79 12.09 52.14 12.13 12.51 53.03 11.95 11.42 51.87 9.91 11.46 53.01 9.46 10.98 51.62 11.34 9.65 52.29 11.67 2 0 12.91-999 ?-999 ?-999 ? O3 UNL B 120 mGLY.A 80 11.82 50.82 9.20 11.77 49.94 9.68 13.45 51.93 7.75 14.46 51.74 8.42 12.27 50.98 7.83-999.99-999.99-999.99 1 0 13.73-999 ?-999 ?-999 ? O3 UNL B 120 mASP.A 81 13.27 53.02 7.01 12.35 53.09 6.63 14.24 55.21 7.72 14.89 56.23 7.45 14.33 54.00 6.80 14.40 54.42 5.31 2 0 13.60-999 ?-999 ?-999 ? O3 UNL B 120 mILE^A 82 13.45 55.13 8.80 12.92 54.29 8.88 13.80 55.74 11.15 13.61 54.56 11.48 13.40 56.23 9.75 12.02 56.99 9.78 3 0 11.97-999 ?-999 ?-999 ? O3 UNL B 120 mALA^A 83 14.35 56.65 11.96 14.44 57.55 11.54 14.51 57.48 14.29 14.40 58.63 13.87 14.76 56.34 13.32 16.25 55.96 13.35 2 0 14.21-999 ?-999 ?-999 ? O3 UNL B 120 mMETA 84 14.42 57.12 15.57 14.50 56.13 15.68 15.33 57.70 17.69 15.59 56.52 17.95 14.25 58.01 16.70 12.95 57.75 17.45 2 0 15.11-999 ?-999 ?-999 ? O3 UNL B 120 mLEU^A 85 15.94 58.72 18.28 15.61 59.62 18.01 16.82 59.40 20.45 16.39 60.54 20.29 17.01 58.51 19.25 18.37 58.87 18.62 3 0 12.59-999 ?-999 ?-999 ? O2 UNL A 120 mHIS^A 86 17.09 58.85 21.63 17.28 57.87 21.59 18.58 59.53 23.31 19.10 58.44 23.56 17.12 59.63 22.88 16.14 59.15 23.94 3 0 10.94-999 ?-999 ?-999 ? O1 UNL A 120 mVAL^A 87 19.23 60.70 23.38 18.66 61.49 23.14 20.75 61.81 24.92 20.04 62.84 24.92 20.61 60.82 23.76 21.47 61.32 22.56 3 0 8.38-999 ?-999 ?-999 ? O1 UNL A 120 mGLU^A 88 21.58 61.44 25.90 21.96 60.53 25.77 23.28 62.83 26.77 24.16 62.07 26.39 21.92 62.24 27.07 22.12 61.40 28.33 2 0 7.68-999 ?-999 ?-999 ? O1 UNL A 120 mASN^A 89 23.49 64.12 26.93 22.69 64.66 27.22 25.08 65.94 27.42 24.12 66.65 27.77 24.85 64.64 26.70 25.14 64.78 25.19 2 0 -5.70-999 ?-999 ?-999 ? O1 UNL A 120s mASP^A 90 26.36 66.22 27.67 27.00 65.50 27.38 27.29 68.38 27.20 27.94 67.95 26.24 26.80 67.45 28.29 27.96 67.26 29.26 2 0 -5.23-999 ?-999 ?-999 ? CH3 ACT A 123s mTRP^A 91 26.96 69.66 27.33 26.36 69.85 28.12 27.46 71.99 27.15 26.48 72.36 27.80 27.43 70.67 26.40 26.55 70.79 25.17 3 0 5.29-999 ?-999 ?-999 ? O3 UNL A 120 mALA.A 92 28.59 72.68 27.07 29.29 72.22 26.53 28.42 74.00 29.20 27.85 74.96 29.70 28.79 73.98 27.70 28.02 75.06 26.91 2 0 7.72-999 ?-999 ?-999 ? CH3 ACT A 123 mGLY.A 93 28.72 72.90 29.90 29.15 72.18 29.35 27.02 72.44 31.75 26.73 72.48 32.92 28.45 72.76 31.32-999.99-999.99-999.99 1 0 -4.55-999 ?-999 ?-999 ? CH3 ACT A 123s mMETA 94 26.15 72.13 30.79 26.55 72.13 29.87 24.50 70.37 30.55 25.21 69.92 29.65 24.75 71.79 31.03 23.87 72.79 30.28 2 0 -3.94-999 ?-999 ?-999 ? CH3 ACT A 123s mARG.A 95 23.55 69.67 31.19 23.10 70.15 31.94 21.88 68.39 30.04 20.93 69.02 30.51 23.20 68.31 30.79 23.15 67.36 31.99 2 0 -4.25-999 ?-999 ?-999 ? CH3 ACT A 123s mPHE.A 96 21.84 67.73 28.89 22.68 67.23 28.67 20.11 66.39 27.72 20.83 65.40 27.73 20.69 67.74 28.01 21.13 68.24 26.63 3 0 -5.39-999 ?-999 ?-999 ? O1 UNL A 120s mASP.A 97 18.81 66.37 27.43 18.34 67.23 27.62 17.85 65.67 25.50 17.24 66.72 25.35 18.13 65.21 26.90 16.82 64.87 27.58 2 0 6.86-999 ?-999 ?-999 ? O2 UNL A 120 mASP.A 98 18.35 64.95 24.50 18.92 64.19 24.81 17.23 64.16 22.50 17.51 62.97 22.69 18.11 65.25 23.10 19.38 65.24 22.25 2 0 -5.61-999 ?-999 ?-999 ? O2 UNL A 120s mPHE.A 99 16.18 64.56 21.77 16.03 65.55 21.80 15.63 63.99 19.56 15.39 65.14 19.15 15.34 63.63 21.01 13.84 63.73 21.26 3 0 8.89-999 ?-999 ?-999 ? O2 UNL A 120 mLEU.A 100 16.10 62.99 18.79 16.18 62.12 19.27 15.68 62.23 16.47 15.46 61.07 16.82 16.47 63.15 17.40 17.96 62.80 17.24 3 0 9.96-999 ?-999 ?-999 ? O2 UNL A 120 mTHR.A 101 15.26 62.73 15.30 15.45 63.70 15.19 15.56 61.91 13.12 16.18 62.95 12.82 14.57 61.89 14.30 13.14 62.31 13.93 2 0 13.36-999 ?-999 ?-999 ? C1 EDO A 124 mVAL.A 102 15.68 60.77 12.47 15.03 60.06 12.75 16.07 59.78 10.26 15.17 58.96 10.42 16.66 60.56 11.44 17.81 59.69 12.04 3 0 11.70-999 ?-999 ?-999 ? C1 EDO A 124 mLEU.A 103 16.59 60.06 9.07 17.28 60.78 9.10 17.41 58.82 7.15 18.44 59.49 7.03 16.18 59.38 7.84 15.53 60.37 6.88 3 0 10.57-999 ?-999 ?-999 ? C1 EDO A 124 mLEU.A 104 17.30 57.58 6.69 16.42 57.16 6.92 18.11 57.32 4.51 17.12 56.89 3.91 18.34 56.90 5.94 18.24 55.37 6.08 3 0 9.82-999 ?-999 ?-999 ? O1 EDO A 127 mHIS.A 105 19.02 58.12 3.95 19.79 58.34 4.54 20.17 58.44 1.81 21.23 58.88 2.26 18.89 58.63 2.58 18.50 60.12 2.61 3 0 7.56-999 ?-999 ?-999 ? O1 EDO A 127 mGLU.A 106 20.07 57.78 0.66 19.14 57.49 0.44 22.36 56.89 0.61 23.50 57.35 0.55 21.20 57.50 -0.19 21.60 58.78 -0.95 2 0 6.81-999 ?-999 ?-999 ? O1 EDO A 127 mGLY.A 107 22.02 55.89 1.42 21.05 55.68 1.44 23.56 55.82 3.47 24.40 55.20 4.12 23.01 55.18 2.22-999.99-999.99-999.99 1 0 7.63-999 ?-999 ?-999 ? O1 EDO A 127 mSER^A 108 23.07 57.00 3.86 22.37 57.37 3.25 22.40 58.10 5.96 21.42 58.66 5.46 23.55 57.69 5.07 24.33 58.96 4.72 2 0 5.62-999 ?-999 ?-999 ? O2 EDO A 127 mTRP^A 109 22.51 57.84 7.26 23.33 57.32 7.50 21.78 59.77 8.49 22.89 60.15 8.91 21.52 58.28 8.24 21.60 57.49 9.53 3 0 7.38-999 ?-999 ?-999 ? O2 EDO A 127 mARG^A 110 20.80 60.63 8.20 19.97 60.20 7.84 19.82 62.58 9.27 18.65 62.21 9.10 20.96 62.07 8.40 21.01 62.82 7.07 2 0 -6.63-999 ?-999 ?-999 ? O2 EDO A 127s mILE^A 111 20.17 63.47 10.19 21.14 63.73 10.14 18.27 65.05 10.59 18.70 65.98 9.90 19.22 63.99 11.17 19.96 64.56 12.39 3 0 9.57-999 ?-999 ?-999 ? C1 EDO A 124 mVAL^A 112 16.98 64.84 10.86 16.82 64.02 11.41 15.49 66.75 11.43 15.27 67.91 11.12 15.89 65.71 10.40 14.66 64.85 10.00 3 0 7.97-999 ?-999 ?-999 ? C1 EDO A 124 mSER^A 113 15.41 66.32 12.69 15.66 65.36 12.81 15.64 66.80 15.07 15.88 65.63 15.30 14.99 67.19 13.77 13.45 67.07 13.95 2 0 10.66-999 ?-999 ?-999 ? O1 EDO A 124 mLYS^A 114 15.96 67.83 15.86 15.78 68.73 15.46 15.74 68.60 18.10 15.63 69.79 17.84 16.52 67.67 17.18 17.99 68.06 17.28 2 0 -7.95-999 ?-999 ?-999 ? O2 UNL A 120s mVAL^A 115 15.18 68.04 19.17 15.27 67.05 19.21 15.29 68.45 21.46 15.79 67.34 21.58 14.49 68.82 20.18 12.96 68.61 20.36 3 0 7.69-999 ?-999 ?-999 ? O2 UNL A 120 mTYR^A 116 15.44 69.40 22.37 14.99 70.27 22.15 15.61 69.90 24.76 14.82 70.84 24.61 16.19 69.18 23.57 17.65 69.71 23.41 3 0 -5.47-999 ?-999 ?-999 ? O2 UNL A 120s mARG^A 117 15.99 69.43 25.94 16.52 68.58 25.91 16.91 70.07 28.03 17.69 69.09 27.99 15.64 70.13 27.17 14.40 69.61 27.86 2 0 7.31-999 ?-999 ?-999 ? O2 UNL A 120 mILE^A 118 17.09 71.13 28.79 16.39 71.83 28.68 17.72 70.84 31.09 16.72 71.38 31.61 18.20 71.26 29.71 18.70 72.71 29.76 3 0 7.73-999 ?-999 ?-999 ? O2 UNL A 120 mARG.A 119 18.41 69.87 31.67 19.15 69.49 31.13 18.47 70.46 34.06 17.89 70.50 35.12 18.06 69.42 33.02 18.73 68.10 33.33 2 0 7.30-999 ?-999 ?-999 ? OXT ACT A 123 mGLY.B 0 4.01 71.52 39.55 3.91 71.70 40.53 3.18 70.21 37.59 2.67 69.41 38.41 4.18 71.25 38.09-999.99-999.99-999.99 1 0 17.74-999 ?-999 ?-999 ? O2 EDO B 124 mMETB 1 2.89 70.21 36.28 3.36 70.91 35.75 2.67 67.90 35.63 3.86 67.86 35.34 1.95 69.22 35.73 1.36 69.56 34.37 2 0 15.39-999 ?-999 ?-999 ? O2 EDO B 124 mTHR~B 2 1.93 66.81 35.88 0.97 67.00 36.05 2.79 64.88 34.50 2.19 65.32 33.52 2.54 65.46 35.88 1.66 64.44 36.65 2 0 16.80-999 ?-999 ?-999 ? O4 UNL C 120 mTHR~B 3 3.66 63.88 34.44 4.09 63.64 35.31 2.69 62.50 32.65 2.51 62.42 31.44 3.95 63.21 33.17 5.18 62.24 33.24 2 0 15.71-999 ?-999 ?-999 ? O4 UNL C 120 mSER~B 4 1.82 62.01 33.54 2.10 62.13 34.49 -0.34 62.36 32.41 -0.95 62.03 31.40 0.57 61.36 33.12 -0.17 60.75 34.30 2 0 16.05-999 ?-999 ?-999 ? O4 UNL C 120 mGLU~B 5 -0.43 63.57 32.97 0.09 63.66 33.82 -0.63 65.03 31.04 -1.37 65.26 30.09 -1.22 64.65 32.39 -1.28 65.84 33.35 2 0 14.29-999 ?-999 ?-999 ? O2 EDO B 124 mHIS~B 6 0.69 65.12 30.95 1.19 64.97 31.80 1.06 64.33 28.63 0.81 64.62 27.47 1.33 65.43 29.66 2.83 65.71 29.78 3 0 11.86-999 ?-999 ?-999 ? O2 EDO B 124 mILE~B 7 1.12 63.06 29.05 1.36 62.96 30.02 -0.61 62.00 27.63 -0.87 61.74 26.43 0.84 61.94 28.13 1.24 60.59 28.77 3 0 13.55-999 ?-999 ?-999 ? O2 EDO B 124 mALA~B 8 -1.55 62.35 28.51 -1.21 62.49 29.44 -3.06 63.65 27.05 -3.76 63.53 26.03 -2.95 62.52 28.10 -3.83 62.79 29.32 2 0 13.17-999 ?-999 ?-999 ? O2 EDO B 124 mALA~B 9 -2.33 64.75 27.27 -1.81 64.73 28.12 -1.77 65.49 24.94 -2.30 65.87 23.88 -2.34 65.88 26.31 -1.60 67.08 26.88 2 0 9.33-999 ?-999 ?-999 ? O2 EDO B 124 mLEU~B 10 -0.70 64.70 24.97 -0.39 64.48 25.89 -0.95 63.24 23.01 -1.00 63.25 21.77 -0.03 64.21 23.76 1.34 63.59 24.12 3 0 9.62-999 ?-999 ?-999 ? O2 EDO B 124 mTHR~B 11 -1.69 62.42 23.76 -1.53 62.52 24.74 -3.72 62.26 22.44 -4.09 61.90 21.30 -2.64 61.47 23.18 -3.22 60.53 24.27 2 0 12.33-999 ?-999 ?-999 ? O2 EDO B 124 mALA~B 12 -4.22 63.33 23.08 -3.85 63.45 23.99 -4.65 64.88 21.21 -5.35 65.00 20.20 -5.23 64.22 22.45 -5.69 65.29 23.41 2 0 10.41-999 ?-999 ?-999 ? O2 EDO B 124 mLEU~B 13 -3.40 65.33 21.30 -2.99 65.21 22.20 -2.65 64.99 18.99 -2.90 65.41 17.86 -2.70 65.95 20.17 -1.29 66.40 20.58 3 0 7.86-999 ?-999 ?-999 ? O2 EDO B 124 mVAL~B 14 -2.33 63.72 19.23 -2.14 63.52 20.19 -3.63 62.57 17.48 -3.73 62.54 16.27 -2.26 62.73 18.15 -1.76 61.37 18.63 3 0 11.27-999 ?-999 ?-999 ? O2 EDO B 124 mGLU~B 15 -4.69 62.47 18.29 -4.47 62.48 19.26 -6.39 63.59 16.89 -6.94 63.45 15.80 -6.03 62.36 17.75 -7.06 62.17 18.86 2 0 12.65-999 ?-999 ?-999 ? O1 UNL B 120 mTHR~B 16 -6.05 64.78 17.38 -5.61 64.74 18.28 -5.55 66.00 15.32 -6.09 66.38 14.27 -6.30 66.01 16.65 -5.92 67.24 17.49 2 0 10.10-999 ?-999 ?-999 ? C2 EDO B 124 mTYR~B 17 -4.28 65.60 15.39 -3.97 65.38 16.32 -3.99 64.56 13.15 -4.17 64.97 12.01 -3.43 65.49 14.22 -1.99 65.06 14.64 3 0 9.21-999 ?-999 ?-999 ? O1 UNL B 121 mVAL~B 18 -4.34 63.33 13.53 -4.22 63.17 14.51 -6.16 62.80 11.93 -6.33 62.72 10.70 -4.84 62.35 12.56 -4.95 60.91 13.15 3 0 8.02-999 ?-999 ?-999 ? O1 UNL B 120 mMETB 19 -7.06 63.33 12.75 -6.77 63.37 13.70 -8.20 65.04 11.36 -8.84 65.13 10.32 -8.35 63.81 12.26 -9.27 64.10 13.46 2 0 11.06-999 ?-999 ?-999 ? O1 UNL B 121 mALA~B 20 -7.37 65.99 11.77 -6.91 65.80 12.64 -6.53 66.87 9.64 -6.90 67.44 8.61 -7.16 67.21 10.99 -6.32 68.25 11.77 2 0 9.45-999 ?-999 ?-999 ? O1 UNL B 121 mMETB 21 -5.59 65.93 9.64 -5.37 65.57 10.55 -5.99 64.85 7.49 -6.09 65.21 6.31 -4.96 65.48 8.40 -3.86 64.47 8.65 2 0 6.08-999 ?-999 ?-999 ? O1 UNL B 121s mTHR~B 22 -6.77 63.92 8.04 -6.57 63.75 9.00 -8.85 64.16 6.70 -9.21 64.03 5.54 -7.81 63.21 7.28 -8.50 62.16 8.17 2 0 8.40-999 ?-999 ?-999 ? O2 UNL B 121 mARG~B 23 -9.31 65.11 7.51 -8.88 65.10 8.42 -9.86 67.28 6.30 -10.70 68.00 5.72 -10.35 66.08 7.11 -11.04 66.63 8.36 2 0 10.73-999 ?-999 ?-999 ? O2 UNL B 121 mGLY~B 24 -8.55 67.48 6.22 -8.01 66.78 6.68 -8.34 69.91 6.28 -8.69 70.93 5.67 -7.98 68.63 5.52-999.99-999.99-999.99 1 0 8.91-999 ?-999 ?-999 ? O2 UNL B 121 mASP~B 25 -8.26 69.85 7.60 -7.93 68.97 7.95 -7.40 71.89 8.60 -6.55 71.67 9.47 -8.61 70.98 8.46 -9.11 70.43 9.79 2 0 11.12-999 ?-999 ?-999 ? O1 UNL B 121 mARG~B 26 -7.31 72.90 7.74 -8.07 72.95 7.08 -6.03 74.58 9.12 -4.92 74.59 9.65 -6.19 73.84 7.76 -6.25 74.85 6.59 2 0 11.07-999 ?-999 ?-999 ? O1 UNL B 121 mPRO~B 27 -7.10 75.20 9.65 -7.96 75.15 9.13 -6.38 74.96 12.05 -5.48 75.36 12.78 -6.91 75.88 10.94 -8.31 76.40 11.27 3 0 9.28-999 ?-999 ?-999 ? CH3 ACT B 123 mALA~B 28 -6.85 73.72 12.12 -7.53 73.52 11.42 -4.92 72.41 12.94 -4.13 72.34 13.89 -6.38 72.77 13.15 -7.25 71.50 13.14 2 0 8.70-999 ?-999 ?-999 ? C2 EDO B 124 mLEU~B 29 -4.55 72.17 11.69 -5.29 72.24 11.01 -2.21 72.99 11.63 -1.10 72.76 12.07 -3.16 71.83 11.36 -3.05 71.39 9.90 3 0 9.08-999 ?-999 ?-999 ? C2 EDO B 124 mGLU~B 30 -2.63 74.22 11.33 -3.53 74.28 10.92 -1.66 75.59 13.12 -0.65 76.13 13.56 -1.78 75.38 11.62 -2.28 76.64 10.87 2 0 7.06-999 ?-999 ?-999 ? CH3 ACT B 123 mARG~B 31 -2.66 75.19 13.89 -3.44 74.79 13.40 -1.66 74.31 15.95 -0.85 74.68 16.77 -2.62 75.32 15.34 -4.02 75.15 15.94 2 0 -4.24-999 ?-999 ?-999 ? CH3 ACT B 123s mILE~B 32 -1.75 73.05 15.54 -2.42 72.93 14.81 0.52 71.76 15.66 1.28 71.02 16.32 -0.92 71.97 16.13 -1.71 70.63 16.06 3 0 4.31-999 ?-999 ?-999 ? C2 EDO B 124 mPHE^B 33 0.85 72.36 14.52 0.09 72.85 14.09 2.77 73.74 13.99 2.08 74.71 13.60 2.20 72.33 13.95 2.21 71.89 12.49 3 0 7.00-999 ?-999 ?-999 ? C2 EDO B 124 mPHE^B 34 4.01 73.86 14.45 4.41 73.02 14.83 4.86 75.60 12.98 4.93 74.78 12.05 4.73 75.12 14.42 6.14 74.98 15.01 3 0 4.36-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^B 35 4.93 76.91 12.80 4.84 77.44 13.65 6.26 76.96 10.69 6.13 76.72 9.50 5.10 77.51 11.48-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? O2 EDO B 125s mLYS^B 36 7.38 76.71 11.38 7.30 76.92 12.35 8.72 74.65 10.86 9.81 74.10 10.61 8.60 76.18 10.78 9.83 76.86 11.41 2 0 -3.70-999 ?-999 ?-999 ? O2 EDO B 125s mALA^B 37 7.62 73.95 11.13 6.80 74.50 11.27 7.89 71.89 9.82 7.59 72.50 8.79 7.63 72.50 11.20 6.33 71.96 11.73 2 0 6.23-999 ?-999 ?-999 ? O2 EDO B 125 mSER^B 38 8.44 70.68 9.84 8.64 70.35 10.76 8.06 68.56 8.63 7.78 68.03 9.70 8.73 69.93 8.63 10.24 69.70 8.54 2 0 9.61-999 ?-999 ?-999 ? C2 EDO A 124 mGLU^B 39 7.72 68.06 7.44 7.87 68.70 6.69 8.17 66.12 6.23 8.23 66.60 5.09 7.19 66.70 7.24 5.78 66.64 6.71 2 0 -6.87-999 ?-999 ?-999 ? O1 UNL B 121s mVAL^B 40 8.88 65.06 6.62 8.62 64.71 7.52 9.89 62.97 5.67 9.69 62.27 6.64 9.94 64.49 5.80 11.32 64.85 6.43 3 0 7.34-999 ?-999 ?-999 ? O1 UNL B 122 mGLY^B 41 10.12 62.48 4.47 10.26 63.16 3.75 10.41 60.77 2.80 10.59 61.72 2.02 10.18 61.03 4.25-999.99-999.99-999.99 1 0 7.11-999 ?-999 ?-999 ? O2 UNL B 122 mHIS^B 42 10.48 59.48 2.45 10.44 58.85 3.23 9.20 58.80 0.55 8.39 58.13 1.20 10.61 59.05 1.07 11.49 57.83 0.88 3 0 7.77-999 ?-999 ?-999 ? O2 UNL B 122 mTYR^B 43 8.93 59.33 -0.63 9.69 59.83 -1.05 7.90 59.02 -2.73 8.55 59.87 -3.35 7.63 59.21 -1.25 6.82 60.46 -0.96 3 0 -6.00-999 ?-999 ?-999 ? O2 UNL B 122s mGLU.B 44 7.43 57.89 -3.28 6.94 57.31 -2.62 9.11 57.50 -5.00 9.55 58.03 -6.02 7.61 57.54 -4.68 6.85 58.52 -5.60 2 0 9.07-999 ?-999 ?-999 ? O2 UNL B 122 mGLY.B 45 9.89 56.90 -4.10 9.39 56.55 -3.30 12.22 58.01 -4.05 13.43 57.89 -4.16 11.34 56.77 -4.27-999.99-999.99-999.99 1 0 11.36-999 ?-999 ?-999 ? O2 UNL B 122 mGLU^B 46 11.64 59.17 -3.76 10.64 59.14 -3.69 12.22 61.05 -2.22 11.19 60.88 -1.59 12.44 60.38 -3.56 12.09 61.43 -4.59 2 0 10.44-999 ?-999 ?-999 ? O1 UNL B 122 mLEU^B 47 13.22 61.83 -1.83 14.00 61.85 -2.45 12.19 63.72 -0.79 12.31 64.49 -1.77 13.18 62.59 -0.60 14.55 63.21 -0.30 3 0 7.62-999 ?-999 ?-999 ? C2 EDO A 124 mLEU^B 48 11.20 63.79 0.09 11.20 63.07 0.78 10.31 65.57 1.37 10.05 64.96 2.42 10.21 64.85 0.05 8.81 64.27 -0.18 3 0 -6.58-999 ?-999 ?-999 ? O1 UNL B 122s mTRP^B 49 10.74 66.84 1.34 10.98 67.16 0.42 9.77 68.72 2.41 9.93 69.69 1.64 10.85 67.66 2.53 12.23 68.31 2.63 3 0 -5.27-999 ?-999 ?-999 ? C2 EDO A 124s mASN^B 50 8.70 68.56 3.18 8.74 67.76 3.77 7.49 70.50 4.25 7.58 70.12 5.41 7.57 69.50 3.13 6.25 68.71 3.20 2 0 -7.11-999 ?-999 ?-999 ? O1 UNL B 122s mSER^B 51 7.27 71.77 3.90 7.29 71.94 2.91 5.60 72.61 5.38 4.82 71.85 4.78 7.02 72.82 4.86 7.09 74.18 4.18 2 0 9.75-999 ?-999 ?-999 ? O3 UNL B 121 mARG~B 52 5.20 73.37 6.41 5.89 73.98 6.79 2.85 73.70 5.78 1.82 73.05 5.60 3.83 73.28 6.89 3.63 74.10 8.15 2 0 8.67-999 ?-999 ?-999 ? O1 UNL B 121 mASP~B 53 3.15 74.76 5.03 4.00 75.23 5.28 2.10 74.04 2.92 0.98 73.78 2.47 2.26 75.16 3.94 2.77 76.42 3.21 2 0 10.21-999 ?-999 ?-999 ? O1 UNL B 121 mALA~B 54 3.20 73.38 2.57 4.04 73.68 3.02 2.36 71.11 2.08 1.48 70.61 1.35 3.16 72.29 1.59 4.56 71.85 1.21 2 0 -7.62-999 ?-999 ?-999 ? O3 UNL B 121s mPHE~B 55 2.63 70.63 3.29 3.32 71.10 3.83 0.38 69.77 4.02 -0.47 68.92 3.82 1.85 69.45 3.68 2.56 68.60 4.73 3 0 4.49-999 ?-999 ?-999 ? O3 UNL B 121 mILE~B 56 0.06 70.98 4.49 0.83 71.59 4.67 -2.11 71.31 3.34 -3.20 70.76 3.24 -1.36 71.31 4.71 -1.55 72.62 5.47 3 0 6.45-999 ?-999 ?-999 ? O1 UNL B 121 mALA~B 57 -1.49 71.84 2.30 -0.60 72.26 2.52 -2.26 70.34 0.52 -3.22 70.03 -0.16 -2.07 71.81 0.96 -1.21 72.54 -0.04 2 0 7.95-999 ?-999 ?-999 ? O3 UNL B 121s mMETB 58 -1.33 69.46 0.90 -0.58 69.86 1.42 -2.61 67.40 1.33 -3.31 66.54 0.77 -1.45 68.02 0.57 -0.11 67.30 0.80 2 0 4.89-999 ?-999 ?-999 ? O3 UNL B 121s mCYH~B 59 -2.83 67.81 2.60 -2.16 68.47 2.94 -5.26 67.82 2.78 -6.22 67.07 2.68 -3.95 67.32 3.40 -3.87 67.76 4.85 2 0 -4.82-999 ?-999 ?-999 ? O2 UNL B 121s mGLU~B 60 -5.29 69.08 2.35 -4.46 69.63 2.51 -6.80 68.73 0.44 -7.94 68.31 0.24 -6.49 69.58 1.69 -6.35 71.06 1.31 2 0 -8.54-999 ?-999 ?-999 ? O2 UNL B 121s mASP~B 61 -5.76 68.47 -0.38 -4.88 68.83 -0.08 -6.58 66.37 -1.44 -7.45 66.03 -2.24 -5.91 67.72 -1.61 -4.55 67.52 -2.31 2 0 -8.96-999 ?-999 ?-999 ? O2 UNL B 121s mALA~B 62 -6.19 65.67 -0.39 -5.53 66.14 0.20 -7.79 64.25 0.90 -8.19 63.14 1.28 -6.68 64.32 -0.12 -5.50 63.44 0.37 2 0 -8.08-999 ?-999 ?-999 ? O2 UNL B 121s mALA~B 63 -8.34 65.41 1.31 -7.99 66.22 0.85 -10.58 64.54 2.13 -11.04 64.34 1.00 -9.38 65.44 2.35 -9.84 66.88 2.61 2 0 9.60-999 ?-999 ?-999 ? O2 UNL B 121 mASP.B 64 -11.07 63.98 3.23 -10.58 64.24 4.07 -13.06 63.51 4.42 -12.58 63.49 5.54 -12.21 63.07 3.25 -11.64 61.67 3.41 2 0 12.34-999 ?-999 ?-999 ? O2 UNL B 121 mALA.B 65 -14.30 63.91 4.15 -14.55 63.84 3.18 -15.79 63.37 6.14 -16.20 63.75 7.26 -15.20 64.40 5.19 -16.37 65.16 4.54 2 0 15.19-999 ?-999 ?-999 ? O2 UNL B 121 mGLU.B 66 -15.82 62.10 5.75 -15.37 61.92 4.87 -15.70 59.85 7.00 -16.15 59.18 7.94 -16.48 61.08 6.57 -17.70 60.58 5.79 2 0 16.97-999 ?-999 ?-999 ? O2 UNL B 121 mTHR.B 67 -14.58 59.52 6.37 -14.31 60.16 5.64 -13.31 58.39 8.19 -12.87 59.45 8.65 -13.85 58.32 6.75 -12.68 58.01 5.78 2 0 14.93-999 ?-999 ?-999 ? O1 UNL B 120 mASP.B 68 -13.41 57.26 8.89 -13.84 56.52 8.39 -11.57 56.53 10.08 -11.45 55.32 9.77 -12.95 57.12 10.26 -13.87 56.20 11.06 2 0 14.52-999 ?-999 ?-999 ? O1 UNL B 120 mPRO.B 69 -10.52 57.33 10.26 -10.70 58.27 10.56 -8.62 55.89 11.09 -8.88 56.13 12.26 -9.20 56.77 10.00 -8.34 58.02 9.90 3 0 11.02-999 ?-999 ?-999 ? O1 UNL B 120 mPHE.B 70 -7.88 54.86 10.67 -7.84 54.74 9.68 -5.95 54.70 12.10 -5.24 55.30 11.31 -7.19 53.99 11.59 -6.69 52.69 10.95 3 0 11.07-999 ?-999 ?-999 ? O1 UNL B 120 mTRP^B 71 -5.68 54.61 13.40 -6.40 54.15 13.93 -4.19 54.48 15.33 -5.13 54.00 15.99 -4.44 55.13 13.97 -4.40 56.66 14.12 3 0 9.89-999 ?-999 ?-999 ? O1 UNL B 120 mALA^B 72 -2.92 54.46 15.72 -2.29 54.87 15.07 -1.25 54.56 17.48 -0.44 54.95 16.66 -2.51 53.88 17.00 -2.27 52.39 16.85 2 0 11.99-999 ?-999 ?-999 ? O1 UNL B 120 mILE^B 73 -1.10 54.70 18.79 -1.88 54.38 19.32 0.94 54.05 19.77 0.56 53.29 20.66 0.10 55.26 19.39 -0.19 56.14 20.60 3 0 12.98-999 ?-999 ?-999 ? O1 UNL B 120 mSER^B 74 2.05 53.85 19.06 2.20 54.53 18.34 3.95 53.11 20.42 4.41 52.22 21.10 2.96 52.75 19.31 3.67 52.33 18.03 2 0 14.09-999 ?-999 ?-999 ? O3 UNL B 120 mSER^B 75 4.34 54.38 20.51 4.02 54.99 19.79 5.11 56.29 21.86 4.80 57.06 20.93 5.18 54.79 21.63 6.65 54.37 21.49 2 0 15.41-999 ?-999 ?-999 ? O3 UNL B 120 mVAL^B 76 5.36 56.66 23.11 5.52 55.89 23.74 6.53 58.13 24.57 6.58 57.32 25.50 5.41 58.04 23.54 4.08 58.57 24.10 3 0 16.40-999 ?-999 ?-999 ? O3 UNL B 120 mSER^B 77 7.45 59.09 24.38 7.29 59.64 23.56 8.53 60.78 25.67 8.30 61.63 24.81 8.58 59.31 25.28 9.94 58.97 24.65 2 0 16.78-999 ?-999 ?-999 ? O2 UNL A 120 mVAL^B 78 8.74 61.09 26.95 8.94 60.31 27.54 9.84 62.77 28.36 10.19 61.93 29.21 8.67 62.47 27.43 7.38 62.73 28.23 3 0 15.45-999 ?-999 ?-999 ? O2 UNL A 120 mGLN^B 79 10.49 63.91 28.15 10.17 64.41 27.34 11.30 65.86 29.26 11.48 66.64 28.36 11.57 64.39 29.05 12.96 64.13 28.49 2 0 12.86-999 ?-999 ?-999 ? O2 UNL A 120 mGLY.B 80 10.85 66.25 30.46 10.76 65.51 31.14 9.51 68.21 29.69 8.39 67.70 29.58 10.52 67.66 30.70-999.99-999.99-999.99 1 0 13.66-999 ?-999 ?-999 ? O2 UNL A 120 mASP.B 81 9.92 69.22 28.92 10.88 69.48 29.08 9.20 69.35 26.49 8.73 70.02 25.56 9.05 69.87 27.94 9.18 71.40 28.05 2 0 12.35-999 ?-999 ?-999 ? O2 EDO B 124 mILE^B 82 9.88 68.21 26.31 10.27 67.83 27.14 9.41 66.20 24.96 9.39 65.49 25.98 10.03 67.59 24.98 11.50 67.58 24.44 3 0 11.93-999 ?-999 ?-999 ? O2 UNL A 120 mALA^B 83 8.89 65.82 23.80 8.94 66.52 23.08 8.57 64.00 22.22 8.82 64.79 21.29 8.29 64.50 23.61 6.78 64.51 23.85 2 0 12.87-999 ?-999 ?-999 ? O2 EDO B 124 mMETB 84 8.56 62.68 22.08 8.42 62.17 22.93 7.76 60.90 20.76 7.67 60.14 21.73 8.75 62.06 20.79 10.20 61.67 20.64 2 0 14.69-999 ?-999 ?-999 ? O3 UNL B 120 mLEU^B 85 7.01 60.80 19.67 7.25 61.46 18.95 6.05 59.01 18.25 6.45 59.53 17.21 5.95 59.84 19.51 4.64 60.63 19.39 3 0 12.43-999 ?-999 ?-999 ? O3 UNL B 120 mHIS^B 86 5.66 57.74 18.34 5.40 57.48 19.27 4.11 56.57 17.02 3.47 55.98 17.91 5.61 56.83 17.19 6.41 55.54 17.37 3 0 10.76-999 ?-999 ?-999 ? O3 UNL B 120 mVAL^B 87 3.55 57.02 15.90 4.18 57.49 15.28 2.00 56.07 14.28 2.73 56.33 13.31 2.17 56.85 15.58 1.44 58.24 15.38 3 0 8.80-999 ?-999 ?-999 ? O3 UNL B 120 mGLU^B 88 1.09 55.09 14.28 0.67 54.92 15.17 -0.52 54.95 12.58 -1.40 55.24 13.37 0.77 54.34 13.09 0.60 52.85 13.36 2 0 8.17-999 ?-999 ?-999 ? O1 UNL B 120 mASN^B 89 -0.62 55.17 11.27 0.17 54.93 10.72 -2.06 55.51 9.29 -1.11 55.27 8.58 -1.87 55.76 10.76 -1.97 57.24 11.09 2 0 -6.24-999 ?-999 ?-999 ? O1 UNL B 120s mASP^B 90 -3.32 55.54 8.87 -3.99 55.67 9.59 -3.96 56.77 6.93 -4.54 57.60 7.62 -3.67 55.39 7.48 -4.92 54.54 7.26 2 0 6.68-999 ?-999 ?-999 ? O1 UNL B 120 mTRP^B 91 -3.54 57.00 5.70 -3.02 56.25 5.30 -3.73 57.99 3.52 -2.78 57.38 3.04 -3.81 58.25 5.01 -2.82 59.36 5.40 3 0 -5.68-999 ?-999 ?-999 ? O1 UNL B 120s mALA.B 92 -4.76 58.43 2.79 -5.49 58.85 3.33 -4.52 56.88 0.82 -3.86 56.71 -0.20 -4.79 58.29 1.33 -3.81 59.29 0.71 2 0 8.52-999 ?-999 ?-999 ? O2 UNL B 120 mGLY.B 93 -5.05 55.88 1.52 -5.55 56.17 2.33 -3.58 53.80 1.43 -3.36 52.67 0.97 -4.90 54.48 1.14-999.99-999.99-999.99 1 0 10.33-999 ?-999 ?-999 ? O1 UNL B 120 mMETB 94 -2.72 54.45 2.21 -3.07 55.34 2.53 -1.25 53.93 4.10 -1.85 54.77 4.76 -1.40 53.93 2.58 -0.32 54.82 1.97 2 0 8.28-999 ?-999 ?-999 ? O1 UNL B 120 mARG.B 95 -0.45 53.00 4.62 -0.07 52.38 3.93 1.20 53.50 6.32 2.18 53.13 5.69 -0.15 52.87 6.05 -0.08 51.41 6.49 2 0 7.56-999 ?-999 ?-999 ? O1 UNL B 120 mPHE.B 96 1.26 54.36 7.32 0.40 54.49 7.80 2.91 54.82 9.12 2.06 54.54 9.97 2.48 55.04 7.68 2.24 56.55 7.60 3 0 -5.41-999 ?-999 ?-999 ? O1 UNL B 120s mASP.B 97 4.22 54.94 9.35 4.77 54.98 8.53 5.30 56.44 10.68 6.06 56.82 9.78 4.81 55.00 10.66 5.98 54.08 10.86 2 0 6.78-999 ?-999 ?-999 ? O3 UNL B 120 mASP.B 98 4.84 57.22 11.64 4.17 56.76 12.23 6.03 58.72 13.14 5.62 58.14 14.16 5.24 58.60 11.85 4.04 59.52 12.04 2 0 -5.45-999 ?-999 ?-999 ? O3 UNL B 120s mPHE.B 99 7.17 59.43 13.10 7.43 59.73 12.18 7.85 61.26 14.40 8.35 61.98 13.54 7.97 59.74 14.27 9.42 59.32 14.20 3 0 8.68-999 ?-999 ?-999 ? O3 UNL B 120 mLEU.B 100 7.20 61.70 15.47 6.86 60.99 16.09 7.81 63.65 16.88 7.98 62.94 17.85 6.99 63.14 15.70 5.53 63.48 15.97 3 0 9.62-999 ?-999 ?-999 ? O3 UNL B 120 mTHR.B 101 8.34 64.87 16.76 8.17 65.29 15.87 8.09 66.63 18.24 7.47 67.26 17.36 9.09 65.54 17.84 10.47 66.09 17.47 2 0 12.96-999 ?-999 ?-999 ? O2 EDO B 124 mVAL.B 102 7.93 66.84 19.55 8.55 66.32 20.14 7.51 68.57 21.20 8.35 68.04 21.95 6.91 67.77 20.06 5.68 66.98 20.59 3 0 9.50-999 ?-999 ?-999 ? O2 EDO B 124 mLEU.B 103 7.07 69.82 21.33 6.39 70.08 20.64 6.37 71.30 23.13 5.38 71.71 22.52 7.55 70.72 22.37 8.31 71.88 21.77 3 0 8.70-999 ?-999 ?-999 ? O2 EDO B 124 mLEU.B 104 6.49 71.33 24.45 7.32 70.90 24.79 5.91 73.40 25.33 6.94 73.74 25.91 5.50 71.94 25.32 5.54 71.36 26.73 3 0 7.56-999 ?-999 ?-999 ? O2 EDO B 124 mHIS.B 105 5.09 74.26 24.74 4.24 73.87 24.39 4.22 76.53 24.92 3.14 76.31 24.35 5.44 75.68 24.63 5.99 75.94 23.23 3 0 6.83-999 ?-999 ?-999 ? O1 EDO B 124 mGLU.B 106 4.39 77.50 25.81 5.32 77.57 26.17 2.05 77.60 26.71 0.92 77.93 26.35 3.29 78.39 26.22 2.96 79.36 25.09 2 0 6.86-999 ?-999 ?-999 ? O1 EDO B 124 mGLY.B 107 2.29 76.53 27.46 3.26 76.33 27.59 0.57 74.64 27.20 -0.35 73.95 27.68 1.19 75.74 28.04-999.99-999.99-999.99 1 0 -7.43-999 ?-999 ?-999 ? O1 EDO B 124s mSER^B 108 1.05 74.44 25.98 1.79 75.05 25.69 1.54 72.68 24.26 2.55 73.29 23.89 0.49 73.38 25.15 -0.66 73.92 24.32 2 0 4.15-999 ?-999 ?-999 ? O2 EDO B 124s mTRP^B 109 1.31 71.41 24.00 0.47 71.07 24.43 1.93 70.91 21.71 0.76 70.96 21.28 2.18 70.58 23.16 1.96 69.10 23.45 3 0 -4.49-999 ?-999 ?-999 ? O2 EDO B 124s mARG^B 110 3.00 71.14 20.94 3.88 71.03 21.41 3.97 70.80 18.76 5.10 70.68 19.23 2.87 71.54 19.53 2.94 73.05 19.40 2 0 -4.30-999 ?-999 ?-999 ? O2 EDO B 124s mILE^B 111 3.62 70.34 17.57 2.71 70.61 17.29 5.61 70.29 16.06 5.35 71.25 15.33 4.52 69.50 16.77 3.74 68.65 15.77 3 0 7.83-999 ?-999 ?-999 ? O2 EDO B 124 mVAL^B 112 6.85 69.84 16.27 6.88 69.04 16.87 8.39 69.81 14.35 8.76 70.53 13.41 8.04 70.44 15.70 9.23 70.35 16.69 3 0 7.91-999 ?-999 ?-999 ? C2 EDO B 125 mSER^B 113 8.27 68.49 14.26 7.95 68.03 15.09 7.97 66.43 13.01 7.64 65.86 14.05 8.60 67.80 13.04 10.12 67.62 12.91 2 0 10.41-999 ?-999 ?-999 ? O2 EDO B 125 mLYS^B 114 7.82 65.93 11.79 8.13 66.55 11.07 8.11 63.93 10.47 8.30 64.49 9.41 7.26 64.63 11.52 5.84 64.81 11.00 2 0 7.41-999 ?-999 ?-999 ? O3 UNL B 120s mVAL^B 115 8.65 62.74 10.78 8.50 62.45 11.72 8.46 60.72 9.63 7.80 60.33 10.60 9.39 61.94 9.81 10.81 61.60 10.29 3 0 7.40-999 ?-999 ?-999 ? O3 UNL B 120 mTYR^B 116 8.38 60.18 8.41 8.94 60.62 7.71 8.11 58.08 7.16 9.06 58.40 6.40 7.53 59.05 8.16 6.16 59.53 7.60 3 0 -5.32-999 ?-999 ?-999 ? O3 UNL B 120s mARG^B 117 7.59 56.87 7.18 6.95 56.70 7.94 6.61 55.20 5.82 5.74 55.03 6.68 7.93 55.88 6.17 9.05 54.91 6.57 2 0 7.35-999 ?-999 ?-999 ? O3 UNL B 120 mILE^B 118 6.47 54.83 4.56 7.24 55.06 3.97 5.56 52.66 4.14 6.58 52.20 3.62 5.27 54.15 4.09 4.90 54.56 2.66 3 0 7.85-999 ?-999 ?-999 ? O3 UNL B 120 mARG.B 119 4.65 51.89 4.73 3.87 52.38 5.12 4.46 49.80 3.48 5.02 48.74 3.17 4.82 50.44 4.80 3.97 49.83 5.88 2 0 10.78-999 ?-999 ?-999 ? O3 UNL B 120 mMETC 1 -11.49 48.88 24.47 -11.82 47.94 24.37 -10.35 50.82 23.33 -9.81 50.06 22.51 -10.99 50.28 24.61 -9.97 50.38 25.76 2 0 23.16-999 ?-999 ?-999 ? O1 UNL B 120 mTHR~C 2 -10.39 52.15 23.17 -10.88 52.62 23.90 -8.29 53.03 22.31 -7.85 52.82 23.45 -9.77 52.84 22.03 -10.36 54.23 21.81 2 0 19.57-999 ?-999 ?-999 ? O1 UNL B 120 mTHR~C 3 -7.53 53.42 21.29 -8.03 53.56 20.43 -5.78 54.62 22.58 -4.88 54.38 23.36 -6.09 53.62 21.46 -5.36 54.03 20.13 2 0 17.03-999 ?-999 ?-999 ? O1 UNL B 120 mSER~C 4 -6.55 55.72 22.67 -7.26 55.78 21.97 -6.62 56.15 25.11 -5.89 56.42 26.07 -6.34 56.74 23.72 -7.22 57.96 23.49 2 0 17.86-999 ?-999 ?-999 ? O2 EDO B 124 mGLU~C 5 -7.70 55.38 25.20 -8.21 55.28 24.35 -7.04 53.75 26.93 -6.83 53.65 28.14 -8.08 54.74 26.46 -9.44 54.06 26.32 2 0 20.84-999 ?-999 ?-999 ? O2 EDO B 124 mHIS~C 6 -6.40 53.02 26.01 -6.70 53.16 25.07 -4.14 52.82 27.01 -3.61 52.40 28.04 -5.34 52.08 26.41 -4.86 51.17 25.28 3 0 21.59-999 ?-999 ?-999 ? O4 UNL C 120 mILE~C 7 -3.74 53.93 26.39 -4.27 54.15 25.56 -2.99 55.25 28.30 -2.17 55.17 29.23 -2.62 54.74 26.89 -2.23 55.90 25.95 3 0 19.69-999 ?-999 ?-999 ? O2 EDO B 124 mALA~C 8 -4.22 55.76 28.43 -4.74 55.77 27.58 -4.72 55.12 30.78 -4.35 55.35 31.93 -4.73 56.24 29.73 -6.14 56.78 29.57 2 0 19.45-999 ?-999 ?-999 ? O4 UNL C 120 mALA~C 9 -5.17 53.93 30.40 -5.49 53.89 29.46 -3.78 52.43 31.83 -3.59 52.08 33.00 -5.19 52.79 31.33 -5.86 51.59 30.67 2 0 18.29-999 ?-999 ?-999 ? O4 UNL C 120 mLEU~C 10 -2.80 52.52 30.94 -3.10 52.80 30.03 -0.82 53.31 32.21 -0.13 52.98 33.15 -1.40 52.23 31.28 -0.57 52.06 29.99 3 0 15.38-999 ?-999 ?-999 ? O4 UNL C 120 mTHR~C 11 -1.09 54.60 31.98 -1.65 54.77 31.18 -1.26 55.54 34.26 -0.64 55.77 35.30 -0.55 55.63 32.89 -0.58 57.07 32.32 2 0 14.24-999 ?-999 ?-999 ? O4 UNL C 120 mALA~C 12 -2.54 55.19 34.25 -2.93 55.08 33.33 -2.69 53.79 36.27 -2.61 53.83 37.50 -3.31 54.97 35.49 -4.77 54.70 35.18 2 0 14.87-999 ?-999 ?-999 ? O4 UNL C 120 mLEU~C 13 -2.28 52.74 35.55 -2.46 52.83 34.57 -0.34 51.99 36.88 -0.09 51.50 37.99 -1.63 51.57 36.14 -1.33 50.53 35.06 3 0 12.67-999 ?-999 ?-999 ? O4 UNL C 120 mVAL~C 14 0.45 52.87 36.27 0.13 53.15 35.36 1.35 54.12 38.21 1.97 53.88 39.24 1.68 53.38 36.90 2.49 54.31 35.98 3 0 9.61-999 ?-999 ?-999 ? O4 UNL C 120 mGLU~C 15 0.35 55.00 38.16 -0.07 55.09 37.25 -0.50 54.77 40.46 -0.12 54.94 41.62 -0.09 55.74 39.34 -1.26 56.65 38.97 2 0 10.92-999 ?-999 ?-999 ? O4 UNL C 120 mTHR~C 16 -1.26 53.74 40.09 -1.48 53.72 39.11 -0.55 51.97 41.68 -0.53 51.78 42.90 -1.71 52.75 41.06 -2.68 51.77 40.40 2 0 11.43-999 ?-999 ?-999 ? O4 UNL C 120 mTYR~C 17 0.41 51.55 40.86 0.29 51.81 39.90 2.45 51.63 42.28 2.78 51.18 43.37 1.53 50.75 41.43 2.35 49.85 40.44 3 0 -8.14-999 ?-999 ?-999 ? O4 UNL C 120s mVAL~C 18 2.79 52.86 41.88 2.42 53.10 40.98 3.01 54.01 44.07 3.67 53.87 45.10 3.64 53.75 42.69 3.91 55.11 42.00 3 0 6.43-999 ?-999 ?-999 ? O4 UNL C 120 mMETC 19 1.73 54.36 44.08 1.31 54.43 43.17 0.89 53.37 46.18 1.13 53.42 47.40 1.02 54.62 45.33 -0.38 55.19 45.08 2 0 9.75-999 ?-999 ?-999 ? O4 UNL C 120 mALA~C 20 0.51 52.26 45.55 0.35 52.39 44.57 1.65 50.53 46.89 1.62 49.97 47.99 0.35 50.97 46.23 -0.19 49.87 45.27 2 0 10.22-999 ?-999 ?-999 ? O4 UNL C 120 mMETC 21 2.78 50.77 46.21 2.62 51.20 45.32 4.43 51.25 47.98 4.87 50.69 48.98 4.11 50.44 46.72 5.15 50.69 45.62 2 0 7.35-999 ?-999 ?-999 ? O4 UNL C 120s mTHR~C 22 4.21 52.56 47.90 3.86 52.85 47.01 3.62 53.20 50.24 4.13 53.22 51.35 4.46 53.49 49.00 4.16 54.94 48.55 2 0 8.95-999 ?-999 ?-999 ? O4 UNL C 120 mARG~C 23 2.34 52.89 50.01 2.11 52.88 49.04 1.35 51.13 51.54 0.72 50.84 52.55 1.36 52.58 51.07 -0.05 52.92 50.57 2 0 12.03-999 ?-999 ?-999 ? O4 UNL C 121 mGLY~C 24 2.01 50.23 50.81 2.49 50.61 50.02 0.62 48.22 51.02 0.16 47.46 51.88 2.02 48.80 51.17-999.99-999.99-999.99 1 0 10.02-999 ?-999 ?-999 ? O5 UNL C 121 mASP~C 25 -0.05 48.59 49.92 0.48 49.19 49.32 -1.36 46.83 48.85 -1.25 46.81 47.63 -1.41 48.16 49.61 -2.10 49.28 48.81 2 0 12.77-999 ?-999 ?-999 ? O5 UNL C 121 mARG~C 26 -1.44 45.73 49.59 -1.54 45.91 50.57 -2.54 44.11 47.98 -2.26 43.61 46.89 -1.39 44.38 48.99 -1.26 43.29 50.08 2 0 12.60-999 ?-999 ?-999 ? O5 UNL C 121 mPRO~C 27 -3.81 44.39 48.34 -3.93 44.72 49.28 -4.68 44.88 46.02 -4.85 44.25 44.97 -4.91 44.20 47.37 -6.11 44.81 48.10 3 0 16.07-999 ?-999 ?-999 ? O5 UNL C 121 mALA~C 28 -4.25 46.14 46.04 -4.15 46.52 46.96 -2.84 46.23 44.03 -2.97 46.03 42.83 -3.95 46.90 44.81 -3.58 48.35 45.14 2 0 14.61-999 ?-999 ?-999 ? O4 UNL C 120 mLEU~C 29 -1.75 45.88 44.71 -1.79 46.08 45.69 -0.97 43.86 43.47 -0.49 43.50 42.39 -0.60 45.23 44.05 0.60 45.17 45.00 3 0 11.81-999 ?-999 ?-999 ? O4 UNL C 121 mGLU~C 30 -1.81 43.11 44.17 -2.09 43.51 45.05 -3.18 41.96 42.46 -3.22 41.07 41.62 -2.26 41.80 43.67 -2.90 40.96 44.78 2 0 14.44-999 ?-999 ?-999 ? O4 UNL C 121 mARG~C 31 -3.92 43.07 42.37 -3.83 43.70 43.14 -3.98 43.68 39.97 -4.26 43.18 38.88 -4.79 43.32 41.22 -5.79 44.44 41.55 2 0 16.59-999 ?-999 ?-999 ? O4 UNL C 120 mILE~C 32 -2.99 44.55 40.13 -2.84 44.83 41.08 -1.01 44.18 38.51 -0.54 44.41 37.40 -2.19 45.04 39.00 -1.71 46.51 39.27 3 0 13.79-999 ?-999 ?-999 ? O4 UNL C 120 mPHE^C 33 -0.51 43.28 39.35 -0.94 43.29 40.26 0.02 40.95 38.90 -0.77 40.55 39.75 0.56 42.36 38.99 1.68 42.27 40.04 3 0 13.21-999 ?-999 ?-999 ? O4 UNL C 120 mPHE^C 34 0.43 40.21 37.87 0.98 40.70 37.19 0.73 38.08 38.96 1.81 38.45 39.40 0.07 38.79 37.79 0.57 38.13 36.52 3 0 11.40-999 ?-999 ?-999 ? C1 EDO D 122 mGLY^C 35 0.12 37.01 39.44 -0.74 36.77 38.99 2.07 35.70 40.25 2.92 35.63 41.15 0.70 36.27 40.54-999.99-999.99-999.99 1 0 -10.28-999 ?-999 ?-999 ? C1 EDO D 122s mLYS^C 36 2.30 35.31 38.99 1.51 35.42 38.38 4.57 35.84 38.10 5.66 35.51 37.59 3.57 34.76 38.54 3.35 33.73 37.42 2 0 -7.33-999 ?-999 ?-999 ? C1 EDO D 122s mALA^C 37 4.22 37.13 38.28 3.31 37.26 38.66 6.35 38.21 38.80 6.33 37.70 39.92 5.11 38.22 37.92 4.41 39.57 38.05 2 0 10.22-999 ?-999 ?-999 ? C1 EDO D 122 mSER^C 38 7.43 38.77 38.26 7.27 39.13 37.34 9.18 40.31 39.01 8.83 41.11 38.14 8.72 38.86 38.92 9.77 38.09 38.12 2 0 10.81-999 ?-999 ?-999 ? O1 UNL C 121 mGLU^C 39 9.93 40.64 40.07 10.03 39.89 40.73 12.01 41.58 40.34 12.40 40.91 41.29 10.54 41.96 40.26 10.14 42.70 41.51 2 0 -7.29-999 ?-999 ?-999 ? O3 UNL C 121s mVAL^C 40 12.82 42.07 39.40 12.38 42.71 38.78 15.17 42.87 39.18 14.91 43.79 38.42 14.22 41.69 39.31 14.43 40.81 38.07 3 0 7.70-999 ?-999 ?-999 ? O3 UNL C 121 mGLY^C 41 16.27 42.85 39.92 16.34 42.06 40.52 18.44 43.68 40.78 18.40 42.74 41.58 17.28 43.93 39.84-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O2 UNL C 121 mHIS^C 42 19.50 44.49 40.65 19.44 45.14 39.89 20.36 45.31 42.72 19.94 46.46 42.54 20.64 44.39 41.55 21.96 44.76 40.91 3 0 7.72-999 ?-999 ?-999 ? O2 UNL C 121 mTYR^C 43 20.60 44.80 43.92 20.95 43.87 43.91 21.54 45.23 46.02 21.79 44.06 46.36 20.36 45.54 45.14 19.02 45.10 45.73 3 0 -5.92-999 ?-999 ?-999 ? O2 UNL C 121s mGLU.C 44 22.28 46.28 46.38 21.90 47.13 46.03 24.46 45.08 46.74 24.85 44.20 47.51 23.51 46.22 47.20 23.19 46.27 48.72 2 0 9.04-999 ?-999 ?-999 ? O2 UNL C 121 mGLY.C 45 24.76 45.13 45.44 24.30 45.88 44.97 25.21 42.82 44.37 25.97 42.11 43.72 25.66 44.22 44.76-999.99-999.99-999.99 1 0 11.39-999 ?-999 ?-999 ? O2 UNL C 121 mGLU^C 46 23.99 42.44 44.73 23.46 43.13 45.21 22.24 41.15 43.62 21.51 42.13 43.67 23.50 41.10 44.44 23.21 40.40 45.75 2 0 10.65-999 ?-999 ?-999 ? O2 UNL C 121 mLEU^C 47 21.99 40.06 42.90 22.68 39.35 42.97 19.66 39.55 43.01 19.78 38.58 43.77 20.81 39.94 42.09 20.99 38.86 41.02 3 0 9.77-999 ?-999 ?-999 ? O1 UNL C 121 mLEU^C 48 18.58 40.32 42.98 18.66 41.12 42.38 16.29 39.69 42.77 15.98 40.49 41.90 17.39 40.02 43.77 17.01 41.20 44.66 3 0 -6.82-999 ?-999 ?-999 ? O1 UNL C 121s mTRP^C 49 15.75 38.47 42.86 16.14 37.92 43.60 13.51 37.67 42.90 13.45 36.58 43.49 14.70 38.00 42.00 15.15 36.75 41.22 3 0 8.38-999 ?-999 ?-999 ? O1 UNL C 121 mASN^C 50 12.56 38.60 42.99 12.73 39.40 42.42 10.13 37.99 43.14 9.86 38.43 42.03 11.38 38.46 43.83 10.99 39.82 44.44 2 0 7.49-999 ?-999 ?-999 ? O1 UNL C 121 mSER^C 51 9.34 37.17 43.83 9.70 36.86 44.70 7.17 37.99 43.63 7.60 38.90 44.36 8.06 36.78 43.33 7.52 35.58 44.09 2 0 10.50-999 ?-999 ?-999 ? O1 UNL C 121 mARG~C 52 5.96 38.03 43.08 5.74 37.28 42.47 4.85 39.22 44.91 4.90 40.31 45.48 5.05 39.13 43.40 3.68 38.95 42.73 2 0 10.16-999 ?-999 ?-999 ? O5 UNL C 121 mASP~C 53 4.61 38.07 45.56 4.59 37.26 44.98 5.60 38.62 47.81 5.40 39.37 48.78 4.41 38.05 47.01 4.15 36.63 47.48 2 0 10.42-999 ?-999 ?-999 ? O5 UNL C 121 mALA~C 54 6.81 38.23 47.41 6.80 37.59 46.64 8.19 40.22 47.85 8.59 40.93 48.76 8.04 38.71 48.05 9.25 37.97 47.51 2 0 7.92-999 ?-999 ?-999 ? O5 UNL C 121 mPHE~C 55 7.86 40.69 46.65 7.60 39.98 46.00 6.86 42.88 47.20 7.20 43.88 47.81 7.89 42.13 46.33 7.67 42.33 44.83 3 0 5.24-999 ?-999 ?-999 ? O5 UNL C 121 mILE~C 56 5.63 42.38 47.25 5.51 41.55 46.70 4.99 43.04 49.53 4.81 44.06 50.18 4.57 43.01 48.07 3.20 42.33 47.91 3 0 7.16-999 ?-999 ?-999 ? O5 UNL C 121 mALA~C 57 5.54 41.93 50.03 5.60 41.17 49.38 7.02 42.97 51.77 6.92 43.57 52.86 6.02 41.85 51.42 6.63 40.48 51.70 2 0 7.48-999 ?-999 ?-999 ? O5 UNL C 121 mMETC 58 7.97 43.24 50.87 7.93 42.66 50.06 8.28 45.71 51.08 8.71 46.60 51.82 8.95 44.32 51.07 10.08 44.28 50.03 2 0 -4.24-999 ?-999 ?-999 ? O5 UNL C 121s mCYH~C 59 7.24 45.88 50.26 7.02 45.09 49.69 5.79 47.35 51.58 5.81 48.46 52.12 6.49 47.15 50.24 5.49 47.19 49.09 2 0 5.28-999 ?-999 ?-999 ? O5 UNL C 121 mGLU~C 60 5.17 46.29 52.08 5.22 45.48 51.50 5.47 46.64 54.49 5.17 47.47 55.35 4.49 46.30 53.37 3.82 44.96 53.65 2 0 8.61-999 ?-999 ?-999 ? O5 UNL C 121 mASP~C 61 6.65 46.01 54.46 6.74 45.36 53.70 8.17 47.71 55.48 8.41 48.24 56.56 7.69 46.25 55.46 8.90 45.32 55.24 2 0 8.36-999 ?-999 ?-999 ? O5 UNL C 121 mALA~C 62 8.29 48.33 54.31 8.05 47.75 53.53 7.58 50.75 54.05 7.85 51.94 53.90 8.73 49.73 54.17 9.66 49.86 52.96 2 0 7.71-999 ?-999 ?-999 ? O5 UNL C 121 mALA~C 63 6.33 50.29 54.15 6.30 49.30 54.33 5.15 52.42 54.82 5.66 52.46 55.94 5.11 51.11 54.03 3.89 50.30 54.45 2 0 9.99-999 ?-999 ?-999 ? O5 UNL C 121 mASP.C 64 4.61 53.47 54.21 4.24 53.27 53.30 3.21 55.40 54.39 2.95 55.54 53.21 4.54 54.80 54.81 5.72 55.64 54.30 2 0 12.97-999 ?-999 ?-999 ? O5 UNL C 121 mALA.C 65 2.36 55.74 55.35 2.72 55.59 56.27 0.95 57.78 54.72 -0.10 58.23 54.23 1.02 56.29 55.07 0.11 56.02 56.28 2 0 16.08-999 ?-999 ?-999 ? O5 UNL C 121 mGLU.C 66 2.03 58.54 54.93 2.82 58.04 55.27 2.84 60.54 53.52 2.45 61.58 52.97 2.02 59.99 54.69 2.52 60.70 55.96 2 0 17.08-999 ?-999 ?-999 ? O4 UNL C 120 mTHR.C 67 3.93 59.88 53.12 4.10 59.04 53.63 4.09 60.42 50.66 3.39 59.49 50.28 4.78 60.39 52.03 6.13 59.61 51.91 2 0 14.27-999 ?-999 ?-999 ? O4 UNL C 120 mASP.C 68 4.29 61.51 49.92 4.86 62.20 50.36 4.87 61.27 47.70 5.88 61.98 47.63 3.72 61.69 48.60 3.32 63.13 48.35 2 0 13.51-999 ?-999 ?-999 ? O4 UNL C 120 mPRO.C 69 4.73 60.11 47.00 3.85 59.65 47.11 6.18 60.47 44.94 5.32 61.14 44.38 5.82 59.60 46.15 5.29 58.26 45.66 3 0 9.87-999 ?-999 ?-999 ? O4 UNL C 120 mPHE.C 70 7.47 60.44 44.59 8.02 59.84 45.17 8.25 60.19 42.39 8.98 59.21 42.58 8.05 61.19 43.50 9.40 61.79 43.91 3 0 9.93-999 ?-999 ?-999 ? O4 UNL C 120 mTRP^C 71 7.62 60.43 41.25 7.08 61.27 41.25 7.37 60.25 38.81 6.76 61.32 38.81 7.71 59.55 40.11 6.75 58.37 40.29 3 0 8.48-999 ?-999 ?-999 ? O4 UNL C 120 mALA^C 72 7.78 59.61 37.71 8.25 58.75 37.90 7.61 59.00 35.35 8.38 58.06 35.53 7.55 60.12 36.37 8.61 61.15 36.03 2 0 10.48-999 ?-999 ?-999 ? O4 UNL C 120 mILE^C 73 6.77 59.08 34.32 6.17 59.88 34.37 7.65 58.68 32.15 7.45 59.82 31.71 6.74 58.11 33.23 5.34 57.90 32.67 3 0 11.33-999 ?-999 ?-999 ? O4 UNL C 120 mSER^C 74 8.68 57.92 31.78 8.74 57.06 32.29 9.17 57.82 29.39 9.35 58.54 28.43 9.64 58.30 30.75 11.02 57.74 31.03 2 0 13.12-999 ?-999 ?-999 ? O4 UNL C 120 mSER^C 75 8.62 56.62 29.29 8.58 56.10 30.14 7.10 55.06 28.20 7.08 54.37 29.23 8.13 56.13 28.01 9.27 55.59 27.10 2 0 14.79-999 ?-999 ?-999 ? O4 UNL C 120 mVAL^C 76 6.25 54.92 27.18 6.42 55.59 26.46 5.21 53.43 25.66 5.22 54.24 24.74 5.19 53.93 27.10 3.78 54.52 27.34 3 0 15.71-999 ?-999 ?-999 ? O4 UNL C 120 mSER^C 77 5.28 52.11 25.47 5.32 51.59 26.32 4.20 50.42 24.15 4.07 49.69 25.12 5.29 51.48 24.17 6.63 50.83 23.89 2 0 17.11-999 ?-999 ?-999 ? O2 UNL D 121 mVAL^C 78 3.47 50.33 23.04 3.74 50.96 22.31 2.34 48.69 21.55 2.50 49.34 20.51 2.36 49.38 22.89 0.98 50.10 23.04 3 0 15.61-999 ?-999 ?-999 ? O2 UNL D 121 mGLN^C 79 2.14 47.38 21.56 2.10 46.98 22.47 0.89 45.63 20.64 1.06 44.72 21.44 2.01 46.59 20.33 3.29 45.85 19.95 2 0 12.95-999 ?-999 ?-999 ? O2 UNL D 121 mGLY.C 80 -0.29 45.86 20.07 -0.32 46.65 19.45 -1.73 44.94 21.82 -1.88 45.99 22.48 -1.43 45.00 20.33-999.99-999.99-999.99 1 0 13.66-999 ?-999 ?-999 ? O2 UNL D 121 mASP.C 81 -1.71 43.73 22.36 -1.47 43.00 21.72 -0.80 43.45 24.72 -0.93 42.96 25.83 -2.02 43.51 23.78 -2.96 42.27 23.96 2 0 13.60-999 ?-999 ?-999 ? O2 UNL D 121 mILE^C 82 0.36 43.93 24.26 0.33 44.24 23.31 2.08 45.40 25.15 1.92 46.18 24.19 1.56 43.97 25.11 2.66 42.96 24.68 3 0 12.09-999 ?-999 ?-999 ? O2 UNL D 121 mALA^C 83 2.67 45.74 26.28 2.71 45.00 26.95 4.43 47.04 27.39 4.63 46.12 28.16 3.22 47.05 26.50 2.15 47.96 27.15 2 0 14.41-999 ?-999 ?-999 ? O2 UNL D 121 mMETC 84 5.28 48.04 27.21 5.06 48.65 26.45 6.49 49.67 28.50 6.19 50.56 27.71 6.45 48.20 28.08 7.75 47.64 27.46 2 0 14.63-999 ?-999 ?-999 ? O4 UNL C 120 mLEU^C 85 6.79 49.88 29.79 6.99 49.04 30.30 8.13 51.45 31.09 8.68 50.54 31.72 6.82 51.20 30.40 5.73 51.33 31.48 3 0 11.91-999 ?-999 ?-999 ? O4 UNL C 120 mHIS^C 86 8.61 52.68 30.99 8.08 53.29 30.40 9.28 54.14 32.67 8.80 55.21 32.27 9.81 53.10 31.68 10.91 53.61 30.76 3 0 10.42-999 ?-999 ?-999 ? O4 UNL C 120 mVAL^C 87 9.40 53.82 33.95 9.82 52.92 34.10 10.15 55.02 35.97 10.97 54.14 36.28 8.97 54.68 35.05 7.88 54.01 35.91 3 0 7.65-999 ?-999 ?-999 ? O4 UNL C 120 mGLU^C 88 10.26 56.29 36.32 9.61 56.90 35.87 10.45 56.79 38.58 9.34 57.33 38.58 11.24 56.76 37.29 11.75 58.16 37.03 2 0 7.22-999 ?-999 ?-999 ? O4 UNL C 120 mASN^C 89 11.00 56.26 39.67 11.92 55.89 39.53 11.24 56.26 42.12 12.28 55.58 42.08 10.29 56.25 40.94 9.41 54.99 41.01 2 0 -4.90-999 ?-999 ?-999 ? O4 UNL C 120s mASP^C 90 10.89 57.01 43.17 10.05 57.53 43.04 11.11 56.07 45.40 9.89 55.95 45.51 11.70 57.05 44.39 11.77 58.45 44.97 2 0 5.91-999 ?-999 ?-999 ? O3 UNL C 120 mTRP^C 91 11.97 55.32 46.08 12.93 55.48 45.84 12.64 54.18 48.09 13.78 53.98 47.70 11.52 54.36 47.08 11.13 53.01 46.45 3 0 -5.29-999 ?-999 ?-999 ? O3 UNL C 120s mALA.C 92 12.30 54.28 49.37 11.33 54.48 49.51 14.53 54.96 50.34 15.63 54.46 50.58 13.25 54.12 50.48 13.59 52.64 50.64 2 0 8.28-999 ?-999 ?-999 ? O2 UNL C 120 mGLY.C 93 14.37 56.22 49.92 13.42 56.46 49.74 16.39 56.98 48.54 17.44 57.63 48.47 15.48 57.15 49.76-999.99-999.99-999.99 1 0 10.09-999 ?-999 ?-999 ? O3 UNL C 120 mMETC 94 15.98 56.13 47.59 15.09 55.72 47.79 15.88 56.09 45.15 14.66 55.96 45.22 16.73 55.84 46.38 17.14 54.37 46.41 2 0 8.05-999 ?-999 ?-999 ? O3 UNL C 120 mARG.C 95 16.52 56.43 44.04 17.51 56.49 44.14 16.06 55.50 41.88 17.19 55.09 41.65 15.84 56.69 42.78 16.33 57.94 42.10 2 0 7.09-999 ?-999 ?-999 ? O3 UNL C 120 mPHE.C 96 14.95 54.99 41.35 14.12 55.48 41.60 14.43 54.10 39.09 13.64 54.99 38.89 14.95 53.83 40.49 13.97 52.80 41.04 3 0 -5.06-999 ?-999 ?-999 ? O3 UNL C 120s mASP.C 97 14.91 53.29 38.15 15.68 52.73 38.45 13.76 51.87 36.76 14.45 50.89 37.02 14.38 53.24 36.79 15.43 53.34 35.72 2 0 6.95-999 ?-999 ?-999 ? O1 UNL C 120 mASP.C 98 12.45 51.81 36.52 12.04 52.72 36.40 11.28 50.37 35.00 10.76 51.30 34.37 11.68 50.58 36.43 10.35 50.64 37.21 2 0 -5.81-999 ?-999 ?-999 ? O1 UNL C 120s mPHE.C 99 11.54 49.17 34.48 12.05 48.57 35.10 10.07 47.70 33.41 10.41 46.62 33.90 11.12 48.77 33.14 12.22 48.20 32.26 3 0 9.10-999 ?-999 ?-999 ? O1 UNL C 120 mLEU.C 100 8.81 48.03 33.10 8.71 48.93 32.69 7.18 46.57 32.01 7.10 47.31 31.05 7.68 47.13 33.32 6.48 47.85 33.96 3 0 9.89-999 ?-999 ?-999 ? O4 UNL C 120 mTHR.C 101 6.86 45.28 31.98 7.06 44.79 32.83 4.86 44.31 31.27 4.69 43.82 32.37 6.27 44.65 30.78 7.05 43.46 30.24 2 0 13.55-999 ?-999 ?-999 ? O4 UNL C 120 mVAL.C 102 3.87 44.65 30.45 4.19 45.02 29.58 1.70 43.81 29.66 2.05 43.93 28.49 2.46 44.52 30.76 1.90 45.95 30.94 3 0 15.02-999 ?-999 ?-999 ? O4 UNL C 120 mLEU.C 103 0.66 43.08 30.06 0.52 43.09 31.05 -1.66 42.66 29.36 -2.11 42.70 30.52 -0.19 42.33 29.14 -0.01 40.83 29.35 3 0 14.13-999 ?-999 ?-999 ? O1 UNL D 120 mLEU.C 104 -2.40 42.91 28.27 -1.87 42.90 27.42 -4.47 41.82 28.29 -4.44 41.15 27.26 -3.84 43.18 28.32 -4.30 44.03 27.14 3 0 16.09-999 ?-999 ?-999 ? O1 UNL D 120 mHIS.C 105 -5.03 41.38 29.42 -5.00 42.04 30.18 -7.02 40.23 30.11 -7.19 40.85 31.15 -5.63 40.07 29.55 -4.75 39.19 30.45 3 0 15.38-999 ?-999 ?-999 ? O1 UNL D 120 mGLU.C 106 -8.00 39.70 29.39 -7.69 39.26 28.55 -9.87 41.16 30.19 -10.50 41.36 31.23 -9.40 39.75 29.79 -9.64 38.72 30.91 2 0 17.77-999 ?-999 ?-999 ? O1 EDO D 122 mGLY.C 107 -9.52 42.12 29.34 -8.95 41.81 28.58 -9.15 44.44 30.41 -9.51 45.61 30.47 -9.94 43.51 29.53-999.99-999.99-999.99 1 0 20.50-999 ?-999 ?-999 ? O1 UNL D 120 mSER^C 108 -8.11 43.94 31.10 -7.96 42.97 30.95 -5.80 44.56 31.72 -5.38 43.44 31.42 -7.28 44.75 32.00 -7.51 44.33 33.45 2 0 19.91-999 ?-999 ?-999 ? C1 EDO D 122 mTRP^C 109 -5.03 45.64 31.86 -5.52 46.47 32.09 -3.00 45.20 33.03 -3.29 45.85 34.03 -3.59 45.61 31.69 -3.04 46.96 31.31 3 0 17.75-999 ?-999 ?-999 ? O4 UNL C 120 mARG^C 110 -2.19 44.13 33.05 -2.07 43.70 32.16 -0.10 43.42 34.04 0.30 42.96 32.96 -1.55 43.67 34.28 -2.22 42.42 34.81 2 0 15.67-999 ?-999 ?-999 ? O4 UNL C 120 mILE^C 111 0.70 43.69 35.07 0.21 43.96 35.90 2.68 42.16 35.03 2.36 41.41 35.95 2.15 43.59 34.98 2.80 44.44 36.08 3 0 12.94-999 ?-999 ?-999 ? O4 UNL C 120 mVAL^C 112 3.49 41.83 34.03 3.63 42.58 33.39 5.53 40.53 34.52 5.95 39.53 35.13 4.14 40.53 33.86 4.25 40.15 32.37 3 0 11.93-999 ?-999 ?-999 ? C1 EDO D 122 mSER^C 113 6.25 41.63 34.40 5.81 42.37 33.88 7.93 43.16 35.27 7.43 44.06 34.61 7.56 41.72 35.00 8.64 41.10 34.10 2 0 11.50-999 ?-999 ?-999 ? O1 UNL C 120 mLYS^C 114 8.78 43.35 36.28 9.04 42.50 36.74 10.80 44.46 36.84 11.19 43.69 37.70 9.31 44.65 36.67 8.70 45.12 37.99 2 0 -7.85-999 ?-999 ?-999 ? O1 UNL C 120s mVAL^C 115 11.62 45.09 36.00 11.16 45.61 35.28 13.53 46.41 36.48 12.98 47.38 35.96 13.08 44.99 36.17 13.87 44.35 35.00 3 0 7.72-999 ?-999 ?-999 ? O1 UNL C 120 mTYR^C 116 14.47 46.54 37.40 14.84 45.69 37.77 16.36 48.04 38.03 17.09 47.05 38.17 14.90 47.88 37.81 14.21 48.22 39.16 3 0 -5.65-999 ?-999 ?-999 ? O1 UNL C 120s mARG^C 117 16.79 49.30 38.11 16.09 49.98 37.89 18.05 50.86 39.38 17.16 51.71 39.21 18.15 49.63 38.47 19.10 49.86 37.28 2 0 7.36-999 ?-999 ?-999 ? O1 UNL C 120 mILE^C 118 18.97 50.94 40.32 19.61 50.17 40.31 20.13 52.97 40.76 21.24 52.54 40.43 19.06 52.02 41.28 19.44 51.49 42.67 3 0 7.70-999 ?-999 ?-999 ? O1 UNL C 120 mARG.C 119 19.78 54.24 40.66 18.83 54.44 40.91 21.74 55.58 41.31 21.46 55.41 42.50 20.74 55.26 40.23 20.03 56.54 39.84 2 0 10.68-999 ?-999 ?-999 ? O3 UNL C 120 mMETD 1 32.13 48.97 29.82 32.51 48.74 30.72 30.63 50.54 28.38 29.97 50.95 29.34 31.58 49.30 28.47 30.92 48.05 27.91 2 0 20.35-999 ?-999 ?-999 ? O ACT A 123 mTHR~D 2 30.68 51.18 27.20 31.29 50.75 26.53 28.51 51.94 26.55 28.30 50.74 26.31 29.91 52.40 26.94 30.47 53.22 25.78 2 0 17.81-999 ?-999 ?-999 ? O ACT A 123 mTHR~D 3 27.54 52.86 26.48 27.82 53.79 26.72 26.18 51.91 24.64 25.42 50.99 24.34 26.17 52.47 26.08 25.12 53.61 26.26 2 0 16.89-999 ?-999 ?-999 ? O1 UNL A 120 mSER~D 4 27.05 52.45 23.78 27.58 53.20 24.18 27.64 50.51 22.34 27.10 49.73 21.55 27.20 51.98 22.40 28.22 52.83 21.71 2 0 17.38-999 ?-999 ?-999 ? O1 UNL A 120 mGLU~D 5 28.62 50.18 23.17 28.96 50.94 23.72 28.05 47.90 23.82 27.92 46.76 23.37 29.13 48.81 23.26 30.40 48.77 24.10 2 0 20.92-999 ?-999 ?-999 ? O1 UNL A 120 mHIS~D 6 27.27 48.40 24.79 27.51 49.31 25.11 25.10 47.42 24.27 24.52 46.34 24.20 26.17 47.62 25.33 25.51 48.27 26.54 3 0 21.53-999 ?-999 ?-999 ? O1 UNL A 120 mILE~D 7 24.82 48.46 23.48 25.35 49.29 23.68 24.31 47.30 21.35 23.51 46.53 20.85 23.82 48.34 22.40 23.45 49.70 21.80 3 0 19.49-999 ?-999 ?-999 ? O4 UNL D 121 mALA~D 8 25.61 47.28 21.06 26.14 48.01 21.50 26.01 44.85 20.75 25.68 43.89 20.04 26.18 46.26 20.14 27.62 46.54 19.84 2 0 19.67-999 ?-999 ?-999 ? O4 UNL D 121 mALA~D 9 26.23 44.73 22.06 26.51 45.58 22.50 24.62 42.98 22.76 24.33 41.78 22.67 26.07 43.46 22.78 26.59 43.58 24.23 2 0 18.59-999 ?-999 ?-999 ? O4 UNL D 121 mLEU~D 10 23.69 43.93 22.91 24.07 44.84 23.05 21.82 43.27 21.45 20.95 42.42 21.27 22.26 43.65 22.88 21.47 44.86 23.41 3 0 15.56-999 ?-999 ?-999 ? O4 UNL D 121 mTHR~D 11 22.43 43.90 20.44 23.08 44.59 20.74 22.59 42.16 18.74 21.84 41.40 18.13 22.15 43.61 19.03 22.87 44.63 18.11 2 0 14.78-999 ?-999 ?-999 ? O4 UNL D 121 mALA~D 12 23.78 41.80 19.23 24.26 42.54 19.69 23.42 39.42 19.80 23.22 38.31 19.30 24.32 40.45 19.10 25.74 40.40 19.69 2 0 15.25-999 ?-999 ?-999 ? O4 UNL D 121 mLEU~D 13 22.90 39.80 20.97 23.18 40.71 21.27 20.75 38.61 20.92 20.32 37.46 20.88 22.00 38.96 21.75 21.61 39.70 23.03 3 0 13.01-999 ?-999 ?-999 ? O4 UNL D 121 mVAL~D 14 20.17 39.62 20.25 20.63 40.50 20.37 19.29 38.46 18.25 18.50 37.55 17.97 18.98 39.42 19.42 18.39 40.75 18.88 3 0 9.96-999 ?-999 ?-999 ? O4 UNL D 121 mGLU~D 15 20.42 38.66 17.60 20.96 39.44 17.92 20.94 36.32 17.02 20.46 35.38 16.39 20.80 37.77 16.50 22.06 38.27 15.80 2 0 11.23-999 ?-999 ?-999 ? O4 UNL D 121 mTHR~D 16 21.59 36.16 18.17 21.93 37.01 18.57 20.40 34.18 19.08 20.13 33.05 18.68 21.76 34.83 18.79 22.65 34.92 20.05 2 0 11.75-999 ?-999 ?-999 ? O4 UNL D 121 mTYR~D 17 19.54 34.96 19.73 19.94 35.84 19.98 17.32 34.08 18.90 16.81 32.94 18.91 18.16 34.58 20.07 17.51 35.82 20.72 3 0 -8.34-999 ?-999 ?-999 ? O4 UNL D 121s mVAL~D 18 17.20 34.90 17.86 17.69 35.77 17.96 16.93 33.29 15.97 16.15 32.41 15.58 16.40 34.55 16.68 16.32 35.73 15.69 3 0 6.60-999 ?-999 ?-999 ? O4 UNL D 121 mMETD 19 18.25 33.20 15.82 18.76 33.98 16.19 18.69 30.78 16.03 18.35 29.71 15.51 18.86 32.03 15.17 20.35 32.26 14.89 2 0 9.89-999 ?-999 ?-999 ? O4 UNL D 121 mALA~D 20 18.93 30.93 17.33 19.20 31.85 17.60 17.36 29.29 18.32 17.14 28.09 18.39 18.81 29.80 18.27 19.31 30.17 19.65 2 0 10.29-999 ?-999 ?-999 ? O4 UNL D 121 mMETD 21 16.38 30.19 18.28 16.68 31.15 18.30 14.72 28.93 16.97 14.21 27.81 17.03 14.98 29.75 18.22 14.00 30.92 18.24 2 0 7.14-999 ?-999 ?-999 ? O4 UNL D 120s mTHR~D 22 15.09 29.50 15.82 15.50 30.41 15.92 15.54 27.46 14.47 14.91 26.51 14.02 14.89 28.85 14.55 15.45 29.71 13.42 2 0 8.83-999 ?-999 ?-999 ? O4 UNL D 121 mARG~D 23 16.78 27.36 14.92 17.14 28.23 15.27 17.27 25.15 16.07 17.73 24.00 16.01 17.56 26.12 14.91 19.06 26.45 14.96 2 0 11.28-999 ?-999 ?-999 ? O6 UNL D 120 mGLY~D 24 16.54 25.59 17.09 16.20 26.53 16.98 17.56 24.50 19.04 17.82 23.38 19.48 16.26 24.77 18.27-999.99-999.99-999.99 1 0 9.29-999 ?-999 ?-999 ? O6 UNL D 120 mASP~D 25 18.39 25.55 19.17 18.02 26.39 18.76 19.47 25.73 21.33 19.46 26.89 21.79 19.69 25.49 19.84 20.63 26.53 19.20 2 0 11.90-999 ?-999 ?-999 ? O6 UNL D 120 mARG~D 26 19.31 24.64 22.09 19.38 23.78 21.59 20.17 25.44 24.31 19.87 26.34 25.08 19.04 24.75 23.54 18.67 23.39 24.17 2 0 11.81-999 ?-999 ?-999 ? O6 UNL D 120 mPRO~D 27 21.44 25.01 24.15 21.57 24.24 23.53 22.60 27.19 24.63 22.72 27.95 25.57 22.53 25.69 24.88 23.78 24.99 24.36 3 0 -15.12-999 ?-999 ?-999 ? O6 UNL D 120s mALA~D 28 22.47 27.61 23.39 22.36 26.88 22.71 21.38 29.79 23.78 21.64 30.84 24.35 22.49 29.02 23.05 22.36 29.21 21.53 2 0 14.32-999 ?-999 ?-999 ? O6 UNL D 120 mLEU~D 29 20.17 29.24 23.81 20.11 28.36 23.33 19.24 29.91 26.03 18.88 30.89 26.67 19.05 29.89 24.51 17.71 29.22 24.15 3 0 11.32-999 ?-999 ?-999 ? O4 UNL D 120 mGLU~D 30 19.81 28.84 26.58 20.04 28.10 25.94 21.17 29.76 28.42 21.18 30.17 29.55 20.07 28.78 28.02 20.41 27.37 28.49 2 0 13.78-999 ?-999 ?-999 ? O6 UNL D 120 mARG~D 31 22.08 30.12 27.50 21.99 29.66 26.62 22.57 32.56 27.80 23.14 33.44 28.49 23.11 31.12 27.81 24.30 31.03 26.83 2 0 16.26-999 ?-999 ?-999 ? O4 UNL D 120 mILE~D 32 21.48 32.83 27.08 21.08 32.04 26.61 19.65 34.46 27.77 19.20 35.60 27.80 20.94 34.19 26.99 20.79 34.64 25.49 3 0 13.97-999 ?-999 ?-999 ? O4 UNL D 121 mPHE^D 33 19.01 33.44 28.33 19.43 32.55 28.13 18.11 33.13 30.54 18.73 32.10 30.70 17.81 33.58 29.15 16.68 32.66 28.68 3 0 12.80-999 ?-999 ?-999 ? O4 UNL D 120 mPHE^D 34 17.66 33.87 31.55 17.25 34.74 31.29 16.93 32.16 33.11 15.87 32.02 32.50 17.78 33.41 32.92 17.29 34.44 33.94 3 0 12.93-999 ?-999 ?-999 ? O2 EDO D 122 mGLY^D 35 17.38 31.26 33.97 18.26 31.48 34.37 15.24 30.31 34.86 14.36 29.46 34.72 16.62 30.05 34.28-999.99-999.99-999.99 1 0 10.73-999 ?-999 ?-999 ? O2 EDO D 122 mLYS^D 36 15.04 31.47 35.51 15.86 32.04 35.55 12.89 32.70 35.16 11.75 33.03 35.51 13.75 31.86 36.10 13.99 32.65 37.41 2 0 8.98-999 ?-999 ?-999 ? O2 EDO D 122 mALA^D 37 13.40 33.03 33.97 14.32 32.67 33.81 11.47 33.13 32.42 11.48 31.91 32.35 12.66 33.85 33.01 13.58 34.26 31.86 2 0 8.91-999 ?-999 ?-999 ? O2 EDO D 122 mSER^D 38 10.47 33.90 32.00 10.62 34.87 32.13 8.99 34.00 30.03 9.43 35.12 29.78 9.26 33.35 31.39 8.05 33.62 32.28 2 0 6.74-999 ?-999 ?-999 ? O2 EDO D 122 mGLU^D 39 8.28 33.28 29.17 8.07 32.38 29.54 6.33 33.74 28.03 5.72 32.68 28.24 7.84 33.72 27.84 8.21 32.76 26.73 2 0 -6.66-999 ?-999 ?-999 ? O1 UNL D 120s mVAL^D 40 5.72 34.92 27.91 6.33 35.67 27.65 3.55 35.74 26.99 3.99 36.75 26.49 4.29 35.07 28.16 4.06 35.93 29.42 3 0 6.85-999 ?-999 ?-999 ? O1 UNL D 120 mGLY^D 41 2.43 35.18 26.58 2.18 34.33 27.06 0.40 35.01 25.18 0.23 33.91 25.67 1.64 35.80 25.51-999.99-999.99-999.99 1 0 6.53-999 ?-999 ?-999 ? O1 UNL D 120 mHIS^D 42 -0.48 35.58 24.36 -0.22 36.51 24.07 -1.40 34.10 22.67 -0.81 34.63 21.73 -1.70 34.89 23.94 -2.87 35.84 23.73 3 0 7.67-999 ?-999 ?-999 ? O1 UNL D 120 mTYR^D 43 -1.87 32.86 22.64 -2.39 32.59 23.45 -2.83 31.09 21.42 -3.16 30.37 22.37 -1.63 31.98 21.52 -0.37 31.18 21.80 3 0 -6.11-999 ?-999 ?-999 ? O2 UNL D 120s mGLU.D 44 -3.51 31.19 20.27 -3.11 31.84 19.63 -5.80 30.73 21.02 -6.45 29.81 21.52 -4.72 30.44 19.97 -4.40 28.94 19.88 2 0 9.05-999 ?-999 ?-999 ? O2 UNL D 120 mGLY.D 45 -5.95 32.01 21.40 -5.34 32.64 20.92 -6.49 32.24 23.90 -6.97 32.97 24.79 -6.91 32.44 22.43-999.99-999.99-999.99 1 0 11.46-999 ?-999 ?-999 ? O2 UNL D 120 mGLU^D 46 -5.53 31.33 24.16 -5.17 30.90 23.33 -3.88 31.84 25.96 -3.03 32.18 25.14 -5.07 31.00 25.50 -4.59 29.52 25.53 2 0 9.86-999 ?-999 ?-999 ? O1 UNL D 120 mLEU^D 47 -3.82 32.13 27.26 -4.61 31.84 27.79 -1.65 31.72 28.15 -1.95 30.77 28.91 -2.67 32.81 27.84 -3.00 33.58 29.11 3 0 8.89-999 ?-999 ?-999 ? O1 UNL D 120 mLEU^D 48 -0.50 31.79 27.47 -0.46 32.55 26.82 1.61 31.53 28.58 1.92 32.71 28.39 0.60 30.85 27.68 1.23 30.38 26.37 3 0 -6.00-999 ?-999 ?-999 ? O1 UNL D 120s mTRP^D 49 2.11 30.79 29.57 1.76 29.85 29.60 4.11 30.20 30.56 3.98 29.25 31.32 3.07 31.30 30.51 2.44 31.55 31.88 3 0 -4.53-999 ?-999 ?-999 ? O1 EDO D 122s mASN^D 50 5.12 30.32 29.70 5.11 31.16 29.16 7.40 29.53 30.34 7.90 30.65 30.38 6.14 29.30 29.57 6.58 29.19 28.10 2 0 -4.28-999 ?-999 ?-999 ? O2 EDO D 122s mSER^D 51 7.92 28.46 30.94 7.35 27.64 30.88 10.26 28.57 30.51 9.94 28.35 29.32 9.20 28.52 31.61 9.43 27.28 32.45 2 0 -3.69-999 ?-999 ?-999 ? O2 EDO D 122s mARG~D 52 11.51 28.81 30.87 11.65 28.99 31.84 12.65 27.40 29.25 12.77 27.26 28.03 12.59 28.79 29.88 13.95 29.13 30.50 2 0 7.48-999 ?-999 ?-999 ? O2 EDO D 122 mASP~D 53 12.57 26.37 30.08 12.47 26.62 31.04 11.51 24.68 28.57 11.79 24.09 27.53 12.62 24.99 29.60 12.47 24.00 30.75 2 0 8.07-999 ?-999 ?-999 ? O2 EDO D 122 mALA~D 54 10.29 25.13 28.87 10.25 25.62 29.74 9.28 25.68 26.69 9.06 25.13 25.62 9.11 24.93 28.00 7.83 25.36 28.71 2 0 6.91-999 ?-999 ?-999 ? O2 EDO D 122 mPHE~D 55 9.68 26.94 26.79 9.78 27.23 27.74 10.97 27.14 24.70 10.75 27.01 23.50 9.95 27.80 25.62 10.39 29.19 26.09 3 0 4.74-999 ?-999 ?-999 ? O5 UNL D 120 mILE~D 56 12.08 26.70 25.27 12.13 26.86 26.26 12.60 24.74 23.84 12.81 24.51 22.65 13.13 26.04 24.49 14.36 25.77 25.39 3 0 6.71-999 ?-999 ?-999 ? O6 UNL D 120 mALA~D 57 11.88 23.94 24.62 11.80 24.26 25.56 10.40 22.92 22.87 10.44 22.11 21.93 11.27 22.68 24.12 10.48 21.99 25.23 2 0 7.67-999 ?-999 ?-999 ? O6 UNL D 120 mMETD 58 9.64 24.01 22.87 9.70 24.54 23.72 9.68 24.74 20.52 9.34 24.38 19.38 8.80 24.38 21.72 7.85 25.51 22.07 2 0 -4.68-999 ?-999 ?-999 ? O6 UNL D 120s mCYH~D 59 10.79 25.43 20.76 10.92 25.69 21.71 12.35 24.49 19.09 12.49 24.36 17.87 11.73 25.76 19.68 12.83 26.72 20.16 2 0 4.77-999 ?-999 ?-999 ? O6 UNL D 120 mGLU~D 60 12.72 23.56 19.97 12.55 23.81 20.92 12.32 21.47 18.67 12.72 20.90 17.67 13.30 22.28 19.55 13.73 21.46 20.77 2 0 8.39-999 ?-999 ?-999 ? O6 UNL D 120 mASP~D 61 11.05 21.45 19.07 10.88 21.97 19.91 9.75 21.30 16.94 9.51 20.54 16.00 10.00 20.73 18.33 8.67 20.75 19.09 2 0 8.72-999 ?-999 ?-999 ? O6 UNL D 120 mALA~D 62 9.81 22.62 16.83 10.01 23.08 17.69 10.91 23.67 14.81 10.84 24.35 13.77 9.61 23.33 15.56 8.83 24.61 15.82 2 0 7.77-999 ?-999 ?-999 ? O6 UNL D 120 mALA.D 63 12.06 23.16 15.27 11.93 22.54 16.05 13.52 23.22 13.19 12.95 22.26 12.66 13.39 23.46 14.69 14.49 22.68 15.43 2 0 9.62-999 ?-999 ?-999 ? O6 UNL D 120 mASP.D 64 14.27 24.09 12.52 14.65 24.82 13.10 15.98 24.39 10.90 16.38 25.48 11.29 14.52 24.01 11.09 13.60 24.97 10.35 2 0 12.51-999 ?-999 ?-999 ? O6 UNL D 120 mALA.D 65 16.76 23.48 10.32 16.28 22.65 10.05 18.57 24.53 8.87 19.73 24.93 8.75 18.20 23.70 10.11 18.92 22.35 10.05 2 0 15.44-999 ?-999 ?-999 ? O6 UNL D 120 mGLU.D 66 17.60 24.80 7.98 16.70 24.48 8.26 17.27 26.92 6.56 17.88 27.75 5.86 17.85 25.51 6.72 17.30 24.66 5.57 2 0 17.00-999 ?-999 ?-999 ? O4 UNL D 121 mTHR.D 67 16.11 27.19 7.15 15.73 26.44 7.70 16.25 29.65 7.64 16.80 29.51 8.71 15.47 28.51 7.00 14.01 28.54 7.55 2 0 14.22-999 ?-999 ?-999 ? O4 UNL D 121 mASP.D 68 16.30 30.78 6.94 15.84 30.74 6.06 15.89 32.79 8.09 14.95 33.21 7.39 16.99 31.97 7.44 17.71 32.74 6.33 2 0 13.31-999 ?-999 ?-999 ? O4 UNL D 121 mPRO.D 69 15.96 33.02 9.41 16.75 32.64 9.90 14.85 35.25 9.56 15.89 35.81 9.20 14.87 33.79 10.01 15.18 33.72 11.50 3 0 9.72-999 ?-999 ?-999 ? O4 UNL D 121 mPHE.D 70 13.64 35.81 9.55 12.91 35.18 9.83 13.07 37.86 10.49 12.21 37.41 11.26 13.36 37.17 9.17 12.18 37.23 8.21 3 0 9.94-999 ?-999 ?-999 ? O4 UNL D 121 mTRP^D 71 13.82 38.92 10.78 14.49 39.15 10.08 14.22 41.08 11.92 14.91 41.42 10.96 13.68 39.67 12.02 14.41 38.93 13.15 3 0 8.55-999 ?-999 ?-999 ? O4 UNL D 121 mALA^D 72 13.89 41.89 12.91 13.30 41.46 13.60 14.32 43.76 14.40 13.49 43.32 15.17 14.34 43.27 12.98 13.43 44.15 12.13 2 0 10.60-999 ?-999 ?-999 ? O4 UNL D 121 mILE^D 73 15.26 44.64 14.77 15.93 44.82 14.05 14.58 46.58 15.86 15.09 47.48 15.17 15.31 45.27 16.07 16.73 45.55 16.58 3 0 11.61-999 ?-999 ?-999 ? O4 UNL D 121 mSER^D 74 13.38 46.69 16.42 13.10 45.88 16.94 12.90 48.94 17.31 12.68 50.12 17.03 12.56 47.89 16.28 11.09 47.56 16.38 2 0 13.12-999 ?-999 ?-999 ? O4 UNL D 121 mSER^D 75 13.36 48.52 18.49 13.41 47.52 18.59 14.64 48.83 20.58 14.53 47.63 20.86 13.76 49.47 19.52 12.57 50.17 20.23 2 0 14.82-999 ?-999 ?-999 ? O4 UNL D 121 mVAL^D 76 15.55 49.63 21.14 15.57 50.56 20.77 16.54 50.40 23.16 16.76 51.51 22.73 16.42 49.20 22.21 17.81 48.71 21.72 3 0 15.90-999 ?-999 ?-999 ? O4 UNL D 121 mSER^D 77 16.31 50.15 24.45 16.08 49.20 24.64 17.28 50.63 26.57 17.16 49.44 26.90 16.39 51.19 25.49 15.04 51.54 26.09 2 0 17.37-999 ?-999 ?-999 ? O1 UNL C 120 mVAL^D 78 18.18 51.47 27.09 18.13 52.39 26.71 19.20 52.14 29.25 19.25 53.35 28.97 19.14 51.10 28.13 20.57 50.96 27.56 3 0 15.91-999 ?-999 ?-999 ? O1 UNL C 120 mGLN^D 79 19.18 51.65 30.49 19.07 50.66 30.51 20.23 51.65 32.59 19.82 50.65 33.15 19.32 52.46 31.69 17.99 52.76 32.38 2 0 13.20-999 ?-999 ?-999 ? O1 UNL C 120 mGLY.D 80 21.49 52.05 32.69 21.69 52.86 32.14 22.61 49.89 33.11 22.90 49.62 31.96 22.47 51.35 33.54-999.99-999.99-999.99 1 0 13.84-999 ?-999 ?-999 ? O1 UNL C 120 mASP.D 81 22.32 48.97 34.03 22.02 49.35 34.91 21.10 46.85 33.31 21.02 45.63 33.35 22.42 47.53 33.73 23.09 46.78 34.91 2 0 13.75-999 ?-999 ?-999 ? O1 UNL C 120 mILE^D 82 20.08 47.63 32.92 20.25 48.62 32.98 18.54 47.60 31.04 18.98 48.72 30.69 18.83 47.06 32.44 17.62 47.30 33.41 3 0 12.29-999 ?-999 ?-999 ? O1 UNL C 120 mALA^D 83 17.83 46.79 30.25 17.60 45.92 30.67 16.11 46.57 28.50 15.64 45.58 29.09 17.44 47.16 28.91 18.51 46.69 27.87 2 0 14.63-999 ?-999 ?-999 ? O1 UNL C 120 mMETD 84 15.52 47.23 27.50 16.03 48.04 27.22 14.55 46.68 25.37 15.33 47.44 24.78 14.26 46.86 26.85 13.18 47.94 26.96 2 0 14.98-999 ?-999 ?-999 ? O2 UNL D 121 mLEU^D 85 13.97 45.65 24.77 13.43 45.06 25.37 12.77 45.12 22.72 11.97 44.42 23.34 14.13 45.44 23.36 15.06 44.26 23.08 3 0 12.15-999 ?-999 ?-999 ? O4 UNL D 121 mHIS^D 86 12.54 45.64 21.52 13.26 46.26 21.19 11.95 44.69 19.50 12.69 45.31 18.73 11.36 45.35 20.74 10.49 46.56 20.40 3 0 10.54-999 ?-999 ?-999 ? O4 UNL D 121 mVAL^D 87 11.62 43.41 19.34 11.03 43.03 20.05 10.90 42.14 17.42 9.93 41.65 18.01 12.09 42.63 18.23 12.91 41.42 18.70 3 0 7.74-999 ?-999 ?-999 ? O4 UNL D 121 mGLU^D 88 10.98 42.32 16.10 11.79 42.83 15.80 10.60 40.52 14.69 11.78 40.51 14.34 9.97 41.81 15.17 9.65 42.80 14.04 2 0 7.35-999 ?-999 ?-999 ? O4 UNL D 121 mASN^D 89 9.85 39.41 14.74 8.92 39.54 15.06 9.35 37.16 13.82 8.21 37.20 14.27 10.41 38.12 14.34 11.11 37.48 15.55 2 0 -4.96-999 ?-999 ?-999 ? O4 UNL D 121s mASP^D 90 9.73 36.33 12.85 10.67 36.49 12.54 9.26 33.96 12.90 10.44 33.68 13.10 8.88 35.30 12.28 9.01 35.21 10.76 2 0 6.09-999 ?-999 ?-999 ? O3 UNL D 121 mTRP^D 91 8.27 33.16 13.24 7.36 33.53 13.06 7.25 31.02 13.53 6.14 31.51 13.65 8.49 31.85 13.82 8.75 31.94 15.32 3 0 -5.22-999 ?-999 ?-999 ? O3 UNL D 121s mALA.D 92 7.46 29.78 13.08 8.43 29.55 12.99 5.27 29.44 11.84 4.09 29.15 12.01 6.37 28.85 12.75 5.76 28.27 14.06 2 0 8.19-999 ?-999 ?-999 ? O1 UNL D 121 mGLY.D 93 5.68 30.27 10.87 6.67 30.41 10.86 3.93 32.08 10.39 2.98 32.47 9.69 4.77 30.90 9.92-999.99-999.99-999.99 1 0 9.86-999 ?-999 ?-999 ? O3 UNL D 121 mMETD 94 4.29 32.68 11.53 5.11 32.27 11.94 4.54 34.92 12.43 5.70 34.64 12.67 3.57 33.80 12.13 2.94 33.33 13.43 2 0 7.93-999 ?-999 ?-999 ? O3 UNL D 121 mARG.D 95 4.07 36.17 12.39 3.10 36.22 12.15 4.58 37.79 14.10 3.41 38.00 14.45 4.90 37.33 12.69 4.69 38.47 11.70 2 0 7.24-999 ?-999 ?-999 ? O3 UNL D 121 mPHE.D 96 5.64 37.97 14.89 6.51 37.81 14.43 6.24 39.65 16.58 7.16 40.05 15.88 5.54 38.36 16.26 6.27 37.34 17.15 3 0 -5.25-999 ?-999 ?-999 ? O3 UNL D 121s mASP.D 97 5.78 40.28 17.66 4.93 39.88 18.01 6.78 40.85 19.63 5.89 40.39 20.33 6.40 41.42 18.27 5.47 42.59 18.45 2 0 6.72-999 ?-999 ?-999 ? O2 UNL D 121 mASP.D 98 8.07 40.83 19.93 8.65 41.17 19.19 9.08 41.58 21.98 9.82 42.39 21.45 8.60 40.36 21.19 9.78 39.41 20.97 2 0 -5.42-999 ?-999 ?-999 ? O2 UNL D 121s mPHE.D 99 8.64 41.69 23.21 7.98 40.99 23.46 9.93 42.03 25.16 9.41 41.26 26.02 9.08 42.75 24.12 7.97 43.53 24.79 3 0 8.76-999 ?-999 ?-999 ? O2 UNL D 121 mLEU.D 100 11.24 42.28 25.11 11.51 42.94 24.42 12.80 42.56 27.01 13.14 43.68 26.62 12.17 41.62 26.01 13.34 41.05 25.20 3 0 9.81-999 ?-999 ?-999 ? O2 UNL D 121 mTHR.D 101 12.88 42.16 28.27 12.43 41.29 28.46 14.84 42.15 29.62 14.78 40.92 29.76 13.60 42.99 29.29 12.77 43.46 30.51 2 0 13.42-999 ?-999 ?-999 ? O2 UNL D 121 mVAL.D 102 15.98 42.84 29.70 15.87 43.83 29.63 18.06 42.86 31.01 17.89 44.03 31.29 17.25 42.22 29.87 18.00 42.39 28.50 3 0 15.31-999 ?-999 ?-999 ? O2 UNL D 121 mLEU.D 103 18.91 42.07 31.65 18.93 41.13 31.30 21.20 42.17 32.48 21.45 41.03 32.08 19.74 42.55 32.74 19.32 41.92 34.06 3 0 14.24-999 ?-999 ?-999 ? O1 UNL C 120 mLEU.D 104 22.12 43.12 32.68 21.74 44.02 32.92 23.96 42.27 33.91 23.97 42.98 34.90 23.55 42.86 32.57 24.32 44.13 32.26 3 0 16.39-999 ?-999 ?-999 ? O2 UNL C 121 mHIS.D 105 24.32 40.98 33.94 24.31 40.52 33.05 25.93 39.49 34.97 25.96 38.65 34.07 24.68 40.31 35.18 23.54 39.40 35.66 3 0 15.97-999 ?-999 ?-999 ? O2 UNL C 121 mGLU.D 106 26.95 39.78 35.78 26.76 40.53 36.42 28.84 39.07 34.32 29.18 38.01 33.77 28.22 39.04 35.72 28.02 37.57 36.18 2 0 18.60-999 ?-999 ?-999 ? O2 UNL C 121 mGLY.D 107 28.94 40.27 33.75 28.58 41.01 34.31 28.70 40.31 31.17 29.17 40.77 30.12 29.51 40.46 32.43-999.99-999.99-999.99 1 0 20.95-999 ?-999 ?-999 ? O2 UNL C 121 mSER^D 108 27.52 39.68 31.22 27.25 39.35 32.12 25.24 39.78 30.19 24.70 39.64 31.28 26.73 39.51 29.99 26.90 38.10 29.42 2 0 20.83-999 ?-999 ?-999 ? O4 UNL D 121 mTRP^D 109 24.62 40.20 29.10 25.21 40.29 28.30 22.38 39.20 28.99 22.67 38.34 28.15 23.20 40.49 29.07 22.88 41.40 27.88 3 0 17.81-999 ?-999 ?-999 ? O4 UNL D 121 mARG^D 110 21.42 39.05 29.91 21.38 39.82 30.54 19.08 38.38 30.02 18.75 39.31 30.75 20.52 37.91 29.99 20.72 37.10 31.28 2 0 15.93-999 ?-999 ?-999 ? O4 UNL D 121 mILE^D 111 18.21 37.69 29.28 18.62 36.93 28.78 16.10 37.60 30.51 16.23 36.45 30.97 16.80 38.02 29.22 16.14 37.34 27.99 3 0 13.10-999 ?-999 ?-999 ? O2 UNL D 121 mVAL^D 112 15.41 38.56 31.13 15.47 39.44 30.67 13.19 37.97 32.04 12.59 37.12 32.71 14.63 38.34 32.35 14.66 39.63 33.22 3 0 13.60-999 ?-999 ?-999 ? O2 EDO D 122 mSER^D 113 12.62 38.63 31.03 13.23 39.26 30.55 11.05 38.63 29.17 11.69 39.49 28.55 11.24 38.45 30.64 10.38 39.49 31.40 2 0 11.64-999 ?-999 ?-999 ? O2 UNL D 121 mLYS^D 114 10.19 37.79 28.61 9.83 37.09 29.23 8.29 37.87 27.16 7.67 36.97 27.73 9.81 37.88 27.23 10.33 36.72 26.41 2 0 7.98-999 ?-999 ?-999 ? O2 UNL D 121s mVAL^D 115 7.70 38.90 26.56 8.31 39.63 26.27 6.11 39.13 24.86 6.91 39.85 24.27 6.27 38.95 26.37 5.61 40.06 27.22 3 0 7.65-999 ?-999 ?-999 ? O2 UNL D 121 mTYR^D 116 5.13 38.47 24.24 4.56 37.91 24.84 3.48 38.72 22.40 2.58 38.46 23.19 4.93 38.58 22.81 5.45 37.31 22.10 3 0 -5.42-999 ?-999 ?-999 ? O2 UNL D 121s mARG^D 117 3.27 39.13 21.15 4.09 39.41 20.66 2.10 38.73 19.11 3.12 39.04 18.48 1.93 39.15 20.58 1.20 40.49 20.76 2 0 7.30-999 ?-999 ?-999 ? O2 UNL D 121 mILE^D 118 1.10 38.03 18.61 0.36 37.85 19.26 0.27 38.56 16.42 -0.86 38.90 16.79 1.09 37.58 17.23 0.49 36.17 17.11 3 0 7.82-999 ?-999 ?-999 ? O2 UNL D 121 mARG.D 119 0.83 39.04 15.32 1.76 38.72 15.14 -0.90 39.23 13.60 -1.86 39.81 13.12 0.11 39.97 14.46 1.07 40.71 13.56 2 0 10.71-999 ?-999 ?-999 ? O3 UNL D 121