HEADER UNKNOWN FUNCTION 19-DEC-06 2OBN COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ANABAENA VARIABILIS; SOURCE 3 ORGANISM_TAXID: 240292; SOURCE 4 STRAIN: ATCC 29413; SOURCE 5 GENE: YP_324013.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 103 8 HET MSE A 161 8 HET MSE A 166 8 HET MSE A 194 8 HET MSE A 217 8 HET MSE A 219 8 HET MSE A 346 8 HET MSE B 103 8 HET MSE B 161 8 HET MSE B 166 8 HET MSE B 194 8 HET MSE B 217 8 HET MSE B 219 8 HET MSE B 346 8 HET MSE C 103 8 HET MSE C 161 8 HET MSE C 166 8 HET MSE C 194 8 HET MSE C 217 8 HET MSE C 219 8 HET MSE C 346 8 HET MSE D 103 8 HET MSE D 161 8 HET MSE D 166 8 HET MSE D 194 8 HET MSE D 217 8 HET MSE D 219 8 HET MSE D 346 8 HET PO4 A 349 5 HET PO4 C 349 5 HET PO4 B 349 5 HET PO4 D 349 5 HET PG4 A 350 13 HET PG4 C 350 13 HET PG4 B 350 13 HET PG4 D 350 13 SITE 1 AC1 8 ALA A 162 ILE A 163 GLY A 164 LYS A 165 SITE 1 AC2 9 ALA C 162 ILE C 163 GLY C 164 LYS C 165 SITE 1 AC3 9 ALA B 162 ILE B 163 GLY B 164 LYS B 165 SITE 1 AC4 8 ALA D 162 ILE D 163 GLY D 164 LYS D 165 SITE 1 AC5 7 GLU A 135 PRO A 136 ASN A 138 LEU A 139 SITE 1 AC6 4 GLU C 135 PRO C 136 LEU C 139 ARG C 206 SITE 1 AC7 7 THR A 111 GLU B 135 PRO B 136 ASN B 138 SITE 1 AC8 8 THR C 111 GLU D 135 PRO D 136 ALA D 137 mASN.A 6 -20.09 55.18 44.22 -19.79 55.28 43.27 -19.44 54.60 46.63 -19.62 54.74 47.85 -20.54 55.03 45.65 -21.75 54.08 45.77 2 0 24.93-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN.A 7 -18.32 54.08 46.13 -18.33 53.99 45.13 -16.14 54.76 46.97 -15.94 55.43 45.96 -17.19 53.66 46.98 -16.58 52.35 46.48 2 0 25.04-999 ?-999 ?-999 ? O1 PO4 A 349 mARG.A 8 -15.46 54.94 48.10 -15.74 54.35 48.85 -13.15 55.45 47.49 -12.69 54.34 47.75 -14.42 55.96 48.18 -14.16 56.37 49.63 2 0 24.76-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL^A 9 -12.60 56.28 46.61 -13.04 57.18 46.57 -10.15 56.60 46.15 -10.10 57.80 46.40 -11.47 55.92 45.78 -11.78 56.27 44.29 3 0 21.80-999 ?-999 ?-999 ? O2 PO4 A 349 mALA^A 10 -9.09 55.78 46.17 -9.34 54.82 46.09 -7.07 55.82 44.99 -7.25 54.68 44.53 -7.72 56.24 46.31 -7.04 55.58 47.47 2 0 21.82-999 ?-999 ?-999 ? O2 PO4 A 349 mILE^A 11 -6.32 56.74 44.38 -6.25 57.61 44.87 -4.15 56.36 43.25 -3.48 57.29 43.70 -5.65 56.49 43.10 -5.91 57.63 42.08 3 0 18.72-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU^A 12 -3.62 55.20 42.87 -4.29 54.52 42.57 -1.62 55.78 41.70 -1.91 55.48 40.54 -2.18 54.97 42.88 -1.87 53.48 42.74 3 0 19.03-999 ?-999 ?-999 ? O3 PG4 B 350 mLEU.A 13 -0.85 56.82 41.98 -0.61 56.93 42.95 1.05 58.15 41.04 1.43 59.24 40.62 -0.42 57.72 40.92 -1.38 58.92 40.89 3 0 17.50-999 ?-999 ?-999 ? O3 PO4 A 349 mHIS.A 14 1.88 57.25 41.59 1.43 56.39 41.85 3.97 57.90 40.51 3.96 57.14 39.55 3.31 57.51 41.79 4.04 56.28 42.35 3 0 19.43-999 ?-999 ?-999 ? C3 PG4 B 350 mGLU.A 15 4.54 59.11 40.51 4.43 59.58 41.38 4.35 60.16 38.20 4.86 60.65 37.20 5.25 59.71 39.37 6.34 58.76 38.82 2 0 18.75-999 ?-999 ?-999 ? O3 PO4 A 349 mGLY.A 16 3.03 60.02 38.35 2.76 59.69 39.26 1.22 61.58 37.44 0.51 61.96 36.50 2.07 60.33 37.29-999.99-999.99-999.99 1 0 15.23-999 ?-999 ?-999 ? O3 PO4 A 349 mTHR.A 17 1.25 62.23 38.61 1.84 61.80 39.29 1.02 64.58 37.95 0.24 65.31 37.33 0.48 63.45 38.83 0.48 63.88 40.32 2 0 15.75-999 ?-999 ?-999 ? O2 PO4 A 349 mTHR.A 18 2.35 64.72 37.90 2.84 64.08 38.48 4.00 65.14 36.04 4.63 65.89 35.29 3.00 65.73 37.06 3.74 66.77 37.91 2 0 16.15-999 ?-999 ?-999 ? O2 PO4 A 349 mGLY.A 19 4.16 63.81 36.04 3.63 63.34 36.75 4.18 62.70 33.90 3.14 63.31 33.64 5.02 63.13 35.09-999.99-999.99-999.99 1 0 15.80-999 ?-999 ?-999 ? O3 PO4 A 349 mTHR.A 20 4.58 61.62 33.22 5.39 61.18 33.62 3.14 59.82 32.10 2.29 59.53 31.26 3.89 61.16 32.01 4.89 61.06 30.82 2 0 12.64-999 ?-999 ?-999 ? O3 PO4 A 349 mILE.A 21 3.44 59.01 33.11 4.12 59.38 33.75 1.38 57.65 33.87 0.75 56.59 33.87 2.80 57.69 33.24 3.71 56.69 34.01 3 0 12.67-999 ?-999 ?-999 ? O3 PO4 A 349 mGLY~A 22 0.87 58.78 34.37 1.45 59.58 34.24 -1.65 59.34 34.30 -2.53 59.96 34.92 -0.44 58.79 35.05-999.99-999.99-999.99 1 0 12.04-999 ?-999 ?-999 ? O3 PO4 A 349 mLYS~A 23 -1.71 59.12 32.99 -0.93 58.60 32.64 -4.19 59.11 32.68 -5.17 59.87 32.68 -2.83 59.60 32.16 -2.63 59.19 30.70 2 0 8.36-999 ?-999 ?-999 ? O3 PO4 A 349 mTHR~A 24 -4.24 57.85 33.13 -3.36 57.38 33.09 -6.00 57.90 34.90 -7.15 58.31 34.93 -5.47 57.24 33.63 -5.28 55.71 33.86 2 0 9.46-999 ?-999 ?-999 ? O3 PO4 A 349 mGLY~A 25 -5.16 58.00 35.93 -4.26 57.61 35.77 -6.01 60.10 37.01 -7.00 60.53 37.61 -5.57 58.65 37.18-999.99-999.99-999.99 1 0 12.48-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU~A 26 -5.28 60.85 36.19 -4.50 60.38 35.78 -6.97 62.41 35.24 -7.70 63.37 35.48 -5.62 62.26 35.94 -4.53 62.95 35.12 3 0 10.86-999 ?-999 ?-999 ? O2 PO4 A 349 mALA~A 27 -7.30 61.44 34.37 -6.60 60.75 34.25 -9.73 61.08 34.63 -10.83 61.63 34.52 -8.59 61.44 33.66 -8.54 60.49 32.47 2 0 8.57-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU~A 28 -9.46 60.18 35.57 -8.55 59.77 35.51 -10.69 61.04 37.50 -11.83 61.37 37.81 -10.44 59.84 36.60 -9.98 58.65 37.45 3 0 12.00-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU~A 29 -9.61 61.69 37.92 -8.74 61.27 37.67 -10.56 63.99 37.95 -11.36 64.70 38.54 -9.73 62.93 38.70 -8.33 63.50 39.00 3 0 13.76-999 ?-999 ?-999 ? O2 PO4 A 349 mARG~A 30 -10.36 64.07 36.64 -9.71 63.41 36.28 -12.53 64.69 35.53 -13.36 65.58 35.39 -11.07 65.06 35.82 -10.30 65.25 34.50 2 0 11.74-999 ?-999 ?-999 ? O2 PO4 A 349 mTYR~A 31 -12.83 63.39 35.44 -12.08 62.78 35.68 -14.98 62.00 35.96 -16.20 61.92 35.79 -14.17 62.92 35.03 -14.07 62.21 33.68 3 0 12.08-999 ?-999 ?-999 ? O2 PO4 A 349 mSER~A 32 -14.35 61.31 36.89 -13.37 61.49 36.98 -16.11 61.01 38.65 -15.78 61.92 39.40 -15.10 60.37 37.70 -14.18 59.49 38.53 2 0 14.83-999 ?-999 ?-999 ? O2 PO4 A 349 mGLU.A 33 -17.34 60.50 38.62 -17.47 59.78 37.94 -18.22 60.29 40.91 -18.92 60.65 41.85 -18.39 60.96 39.52 -19.77 60.70 38.93 2 0 18.09-999 ?-999 ?-999 ? O1 PO4 A 349 mALA.A 34 -17.31 59.32 41.03 -16.83 59.08 40.19 -16.33 59.64 43.29 -15.59 60.52 42.85 -17.06 58.68 42.33 -16.23 57.41 42.15 2 0 19.93-999 ?-999 ?-999 ? O1 PO4 A 349 mPRO.A 35 -16.58 59.48 44.61 -17.26 58.79 44.84 -14.41 59.88 45.75 -14.11 58.88 46.40 -15.88 60.30 45.61 -16.65 60.03 46.90 3 0 22.20-999 ?-999 ?-999 ? O2 PO4 A 349 mILE^A 36 -13.50 60.64 45.13 -13.90 61.41 44.64 -11.50 61.04 46.39 -11.50 62.26 46.44 -12.07 60.34 45.17 -11.35 60.80 43.89 3 0 20.59-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL^A 37 -11.02 60.26 47.35 -11.02 59.29 47.11 -9.03 60.93 48.79 -8.56 61.53 49.76 -10.54 60.80 48.63 -11.12 59.99 49.83 3 0 23.68-999 ?-999 ?-999 ? O2 PO4 A 349 mALA^A 38 -8.27 60.36 47.86 -8.77 59.89 47.13 -6.10 60.12 46.65 -6.48 59.21 45.91 -6.82 60.44 47.96 -6.30 59.52 49.08 2 0 22.79-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL^A 39 -5.05 60.90 46.39 -4.93 61.65 47.05 -2.87 60.26 45.91 -2.37 60.92 46.81 -4.17 60.70 45.26 -3.98 61.99 44.44 3 0 20.31-999 ?-999 ?-999 ? O2 PO4 A 349 mILE^A 40 -2.35 59.12 45.49 -2.86 58.68 44.75 0.02 58.82 45.10 0.04 58.28 43.99 -1.14 58.58 46.06 -1.30 57.07 46.35 3 0 21.96-999 ?-999 ?-999 ? O2 PO4 A 349 mASP.A 41 0.96 59.66 45.52 0.80 60.03 46.43 3.22 60.56 45.60 3.06 61.65 46.18 2.13 59.98 44.70 1.74 60.96 43.57 2 0 21.70-999 ?-999 ?-999 ? O2 PO4 A 349 mARG~A 42 4.33 59.82 45.71 4.30 58.98 45.17 6.05 61.54 46.12 6.39 62.37 46.96 5.48 60.20 46.53 6.61 59.18 46.38 2 0 24.76-999 ?-999 ?-999 ? C3 PG4 B 350 mASN~A 43 6.15 61.74 44.81 5.80 60.97 44.27 5.91 64.24 44.50 6.46 65.33 44.35 6.70 62.95 44.23 6.86 62.77 42.72 2 0 23.62-999 ?-999 ?-999 ? O2 PO4 A 349 mCYH~A 44 4.64 64.12 44.89 4.34 63.18 45.01 3.00 65.30 46.41 2.04 66.06 46.52 3.79 65.29 45.10 2.79 65.39 43.94 2 0 23.01-999 ?-999 ?-999 ? O2 PO4 A 349 mALA~A 45 3.39 64.48 47.39 4.19 63.93 47.18 2.58 65.83 49.32 3.57 66.56 49.37 2.66 64.44 48.67 3.31 63.44 49.63 2 0 25.61-999 ?-999 ?-999 ? O2 PO4 A 349 mGLY.A 46 1.38 66.19 49.78 0.67 65.50 49.64 0.96 68.68 49.51 0.64 69.78 49.97 1.13 67.48 50.43-999.99-999.99-999.99 1 0 27.18-999 ?-999 ?-999 ? O2 PO4 A 349 mGLN.A 47 1.16 68.48 48.21 1.37 67.54 47.96 -0.36 69.78 46.76 -1.21 68.90 46.92 1.08 69.57 47.24 2.03 69.30 46.08 2 0 24.81-999 ?-999 ?-999 ? O2 PO4 A 349 mSER~A 48 -0.62 70.95 46.18 0.17 71.56 46.12 -2.19 70.65 44.31 -1.45 70.93 43.37 -1.95 71.28 45.67 -2.11 72.79 45.55 2 0 23.17-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU~A 49 -3.21 69.81 44.21 -3.72 69.67 45.06 -3.88 70.19 41.84 -3.49 70.00 40.68 -3.56 69.16 42.94 -4.75 68.22 43.14 3 0 19.56-999 ?-999 ?-999 ? O2 PO4 A 349 mARG~A 50 -4.57 71.26 42.21 -4.81 71.29 43.18 -3.70 73.02 40.76 -3.53 73.17 39.56 -4.94 72.31 41.25 -5.94 73.30 41.88 2 0 19.33-999 ?-999 ?-999 ? O2 PO4 A 349 mGLU~A 51 -2.83 73.43 41.68 -3.09 73.19 42.62 -0.64 73.38 40.44 -0.04 73.95 39.53 -1.62 74.17 41.33 -0.89 74.68 42.58 2 0 21.09-999 ?-999 ?-999 ? O2 PO4 A 349 mILE~A 52 -0.51 72.07 40.69 -1.09 71.72 41.43 -0.16 70.56 38.69 0.59 70.02 37.88 0.44 71.24 39.92 1.16 70.20 40.82 3 0 19.10-999 ?-999 ?-999 ? O2 PO4 A 349 mTHR~A 53 -1.49 70.56 38.55 -1.97 71.02 39.30 -3.21 70.78 36.68 -3.51 70.53 35.51 -2.16 69.93 37.40 -2.88 68.63 37.81 2 0 15.52-999 ?-999 ?-999 ? O2 PO4 A 349 mGLY~A 54 -3.80 71.75 37.37 -3.44 71.86 38.30 -6.25 72.06 37.16 -7.20 72.85 37.20 -4.86 72.57 36.81-999.99-999.99-999.99 1 0 16.02-999 ?-999 ?-999 ? O2 PO4 A 349 mILE.A 55 -6.38 70.76 37.43 -5.51 70.26 37.39 -8.28 70.75 39.00 -7.61 70.93 40.02 -7.66 70.12 37.75 -7.50 68.60 37.99 3 0 15.07-999 ?-999 ?-999 ? O2 PO4 A 349 mTYR.A 56 -9.58 71.05 38.93 -10.03 70.75 38.09 -10.73 71.01 41.27 -10.81 71.63 42.33 -10.26 71.75 40.02 -11.41 72.62 39.46 3 0 18.11-999 ?-999 ?-999 ? O2 PO4 A 349 mARG.A 57 -11.03 69.72 41.20 -10.93 69.29 40.30 -10.39 68.97 43.49 -9.21 68.79 43.17 -11.49 69.05 42.43 -12.11 67.65 42.19 2 0 19.17-999 ?-999 ?-999 ? O2 PO4 A 349 mTYR.A 58 -10.77 69.14 44.76 -11.74 69.34 44.89 -9.65 67.57 46.28 -10.64 66.88 46.55 -9.81 69.04 45.85 -10.19 69.89 47.07 3 0 22.03-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL.A 59 -8.41 67.10 46.31 -7.72 67.74 45.98 -6.70 65.83 47.41 -5.79 66.39 46.79 -8.09 65.75 46.79 -8.06 64.66 45.68 3 0 21.96-999 ?-999 ?-999 ? O2 PO4 A 349 mPRO.A 60 -6.54 65.32 48.63 -7.35 64.94 49.09 -4.27 64.37 48.51 -4.68 63.28 48.13 -5.21 65.35 49.21 -5.44 64.93 50.67 3 0 24.35-999 ?-999 ?-999 ? O2 PO4 A 349 mILE^A 61 -3.03 64.81 48.33 -2.87 65.74 48.64 -1.16 63.44 48.89 -0.57 64.22 49.64 -2.00 63.98 47.72 -1.11 64.78 46.73 3 0 23.22-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL^A 62 -1.14 62.12 49.04 -1.67 61.62 48.36 0.74 60.64 49.59 0.77 60.31 48.40 -0.40 61.48 50.13 -1.33 60.64 51.06 3 0 25.85-999 ?-999 ?-999 ? O2 PO4 A 349 mLYS.A 63 1.68 60.31 50.48 1.48 60.61 51.41 2.69 58.12 49.74 3.44 57.60 48.91 2.90 59.58 50.12 3.92 59.65 51.26 2 0 26.94-999 ?-999 ?-999 ? C4 PG4 B 350 mSER~A 64 1.70 57.46 50.33 1.14 58.02 50.96 0.03 55.61 50.36 -0.77 56.39 50.88 1.46 56.04 50.07 2.41 55.20 50.94 2 0 24.76-999 ?-999 ?-999 ? O3 PG4 B 350 mVAL~A 65 -0.26 54.35 50.04 0.48 53.87 49.57 -1.81 53.83 51.83 -2.89 54.21 52.25 -1.56 53.74 50.33 -1.63 52.24 49.88 3 0 23.93-999 ?-999 ?-999 ? C5 PG4 B 350 mGLU~A 66 -0.80 53.50 52.63 0.04 53.22 52.15 -1.30 54.93 54.58 -2.17 55.05 55.43 -0.92 53.55 54.08 0.35 53.04 54.76 2 0 26.92-999 ?-999 ?-999 ? C5 PG4 B 350 mALA~A 67 -0.68 55.97 54.02 0.03 55.73 53.36 -2.43 57.74 53.86 -3.06 58.67 54.37 -1.03 57.36 54.37 0.02 58.32 53.82 2 0 29.18-999 ?-999 ?-999 ? O3 PG4 B 350 mALA~A 68 -2.91 57.04 52.84 -2.28 56.37 52.46 -5.34 56.68 53.26 -6.45 57.20 53.30 -4.26 57.28 52.34 -4.41 56.76 50.92 2 0 27.66-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU~A 69 -5.01 55.64 54.04 -4.05 55.38 53.97 -6.80 55.90 55.83 -7.97 55.66 56.10 -6.00 54.96 54.92 -5.35 53.86 55.77 3 0 29.24-999 ?-999 ?-999 ? C5 PG4 B 350 mGLU~A 70 -6.14 56.96 56.28 -5.18 56.95 56.01 -8.01 58.60 56.44 -8.89 59.07 57.15 -6.74 58.03 57.07 -5.70 59.15 57.20 2 0 32.08-999 ?-999 ?-999 ? O2 PO4 A 349 mTYR~A 71 -8.10 58.57 55.11 -7.30 58.18 54.65 -10.33 57.99 54.08 -11.28 58.23 53.32 -9.28 59.07 54.40 -8.84 59.82 53.14 3 0 29.39-999 ?-999 ?-999 ? O2 PO4 A 349 mLYS~A 72 -10.15 56.80 54.68 -9.32 56.76 55.23 -11.41 55.30 53.11 -12.58 55.18 52.75 -11.08 55.68 54.56 -12.39 55.98 55.33 2 0 30.22-999 ?-999 ?-999 ? O2 PO4 A 349 mPRO.A 73 -10.39 55.12 52.26 -9.47 55.26 52.63 -11.14 53.26 50.85 -10.64 52.44 51.60 -10.68 54.72 50.89 -9.33 54.90 50.19 3 0 26.86-999 ?-999 ?-999 ? O2 PO4 A 349 mGLN.A 74 -12.10 52.96 49.98 -12.42 53.74 49.45 -12.10 50.87 48.59 -12.14 49.63 48.53 -12.63 51.60 49.83 -14.15 51.67 49.79 2 0 26.25-999 ?-999 ?-999 ? C6 PG4 B 350 mVAL^A 75 -11.63 51.62 47.60 -11.64 52.60 47.78 -9.82 51.69 45.94 -9.73 52.92 45.95 -11.12 51.04 46.35 -12.12 51.23 45.18 3 0 22.73-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU^A 76 -8.81 50.87 45.64 -9.01 49.90 45.79 -7.57 51.19 43.63 -7.73 50.07 43.15 -7.54 51.37 45.14 -6.33 50.62 45.71 3 0 20.29-999 ?-999 ?-999 ? C5 PG4 B 350 mVAL^A 77 -7.41 52.30 42.90 -7.33 53.13 43.45 -5.94 52.58 41.00 -5.33 53.57 41.43 -7.36 52.28 41.44 -8.30 53.33 40.79 3 0 18.15-999 ?-999 ?-999 ? O3 PG4 B 350 mILE^A 78 -5.43 51.72 40.14 -6.04 50.96 39.91 -4.24 52.90 38.45 -4.82 52.60 37.41 -4.09 51.88 39.58 -3.53 50.51 39.07 3 0 15.26-999 ?-999 ?-999 ? O3 PG4 B 350 mGLY.A 79 -3.74 54.12 38.69 -3.30 54.21 39.58 -2.59 55.46 36.92 -2.53 56.42 36.12 -3.85 55.21 37.72-999.99-999.99-999.99 1 0 14.13-999 ?-999 ?-999 ? O3 PO4 A 349 mILE.A 80 -1.59 54.60 37.11 -1.82 53.88 37.77 0.00 53.40 35.68 -0.50 52.33 36.01 -0.30 54.69 36.43 0.88 54.97 37.41 3 0 14.19-999 ?-999 ?-999 ? O3 PO4 A 349 mALA.A 81 0.84 53.54 34.66 1.14 54.48 34.49 2.75 52.63 33.48 3.07 53.66 32.90 1.29 52.42 33.85 0.45 52.31 32.60 2 0 10.82-999 ?-999 ?-999 ? C3 PG4 B 350 mPRO.A 82 3.63 51.67 33.81 3.28 50.89 34.33 5.18 51.66 31.88 4.29 51.05 31.26 5.03 51.86 33.40 5.77 50.76 34.16 3 0 10.10-999 ?-999 ?-999 ? C3 PG4 B 350 mLYS.A 83 6.27 52.16 31.30 6.89 52.61 31.94 6.91 50.62 29.45 7.22 49.78 30.29 6.51 52.04 29.85 7.58 53.04 29.40 2 0 9.51-999 ?-999 ?-999 ? O2 PG4 B 350 mGLY.A 85 7.03 47.30 30.26 6.95 47.64 29.32 5.82 46.25 32.13 4.75 46.67 31.67 7.14 46.81 31.62-999.99-999.99-999.99 1 0 5.88-999 ?-999 ?-999 ? O2 PG4 B 350 mGLY.A 86 5.90 45.30 33.06 6.84 45.07 33.32 4.34 45.32 34.94 3.79 46.43 34.95 4.72 44.66 33.63-999.99-999.99-999.99 1 0 5.00-999 ?-999 ?-999 ? C4 PG4 B 350 mILE.A 87 4.63 44.64 36.05 5.06 43.75 35.88 5.67 45.53 38.05 6.45 44.64 38.41 4.34 45.16 37.38 3.61 44.15 38.28 3 0 8.34-999 ?-999 ?-999 ? C4 PG4 B 350 mPRO~A 88 5.94 46.83 38.21 5.27 47.48 37.86 7.24 46.65 40.29 6.21 46.39 40.90 7.18 47.21 38.88 7.10 48.74 38.90 3 0 11.28-999 ?-999 ?-999 ? C4 PG4 B 350 mASP~A 89 8.46 46.46 40.79 9.20 46.74 40.18 8.06 46.76 43.24 7.56 46.22 44.23 8.67 45.89 42.12 10.16 45.65 42.38 2 0 14.09-999 ?-999 ?-999 ? C4 PG4 B 350 mASP~A 90 8.07 48.08 43.07 8.48 48.36 42.20 6.01 49.08 44.17 5.49 49.81 45.02 7.54 49.02 44.07 8.08 50.44 43.84 2 0 16.56-999 ?-999 ?-999 ? C4 PG4 B 350 mTYR~A 91 5.30 48.34 43.31 5.86 47.84 42.65 3.31 47.29 44.38 2.27 47.52 44.98 3.84 48.30 43.35 3.26 47.93 41.98 3 0 15.00-999 ?-999 ?-999 ? C4 PG4 B 350 mTRP~A 92 4.02 46.18 44.58 4.89 46.17 44.09 3.13 45.46 46.88 2.08 45.02 47.37 3.54 45.08 45.45 4.53 43.90 45.46 3 0 15.55-999 ?-999 ?-999 ? C5 PG4 B 350 mILE~A 93 3.94 46.29 47.54 4.75 46.58 47.02 2.31 47.51 48.92 1.44 47.28 49.76 3.62 46.72 48.90 4.76 47.56 49.54 3 0 19.34-999 ?-999 ?-999 ? C5 PG4 B 350 mGLU~A 94 2.15 48.40 47.94 2.92 48.44 47.30 -0.32 48.39 47.63 -1.36 48.67 48.25 0.95 49.22 47.83 1.11 50.23 46.67 2 0 19.25-999 ?-999 ?-999 ? C5 PG4 B 350 mLEU~A 95 -0.23 47.36 46.81 0.68 47.23 46.41 -1.77 45.67 47.74 -2.94 45.64 48.11 -1.37 46.50 46.52 -1.08 45.57 45.33 3 0 17.17-999 ?-999 ?-999 ? C5 PG4 B 350 mLYS~A 96 -0.80 44.98 48.34 0.10 45.10 47.92 -1.61 44.96 50.69 -2.49 44.50 51.41 -1.05 44.14 49.51 0.24 43.42 49.94 2 0 19.30-999 ?-999 ?-999 ? C5 PG4 B 350 mTHR~A 97 -1.06 46.16 50.88 -0.34 46.38 50.22 -2.97 47.44 51.79 -3.69 47.51 52.78 -1.49 47.08 51.94 -0.59 48.36 51.95 2 0 22.43-999 ?-999 ?-999 ? C5 PG4 B 350 mALA~A 98 -3.41 47.66 50.54 -2.71 47.56 49.84 -5.73 46.81 50.48 -6.83 46.97 51.02 -4.80 48.00 50.25 -4.93 48.51 48.79 2 0 21.89-999 ?-999 ?-999 ? C5 PG4 B 350 mLEU~A 99 -5.29 45.63 50.06 -4.39 45.65 49.63 -6.27 44.03 51.67 -7.38 43.62 52.05 -6.09 44.41 50.22 -5.45 43.25 49.46 3 0 21.29-999 ?-999 ?-999 ? C5 PG4 B 350 mGLN~A 100 -5.19 44.13 52.46 -4.37 44.42 51.97 -6.16 44.79 54.62 -6.84 44.40 55.56 -5.21 43.84 53.90 -3.81 43.94 54.51 2 0 24.35-999 ?-999 ?-999 ? C5 PG4 B 350 mALA~A 101 -6.20 46.04 54.14 -5.56 46.20 53.39 -8.55 46.93 54.15 -9.34 47.86 54.32 -7.09 47.06 54.67 -6.54 48.43 54.36 2 0 26.29-999 ?-999 ?-999 ? C5 PG4 B 350 mGLY.A 102 -8.89 45.80 53.53 -8.13 45.16 53.41 -10.75 46.22 51.82 -11.96 46.27 51.57 -10.25 45.52 53.08-999.99-999.99-999.99 1 0 25.71-999 ?-999 ?-999 ? C6 PG4 B 350 mMETA 103 -9.83 46.75 51.02 -8.88 46.63 51.32 -10.26 46.51 48.59 -9.75 45.38 48.62 -10.20 47.44 49.79 -9.17 48.53 49.48 2 0 23.41-999 ?-999 ?-999 ? C6 PG4 B 350 mSER^A 104 -10.92 46.99 47.55 -11.40 47.84 47.73 -9.82 46.95 45.42 -9.38 48.06 45.72 -10.93 46.30 46.26 -12.28 46.46 45.54 2 0 20.56-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU^A 105 -9.39 46.25 44.37 -9.81 45.35 44.29 -8.96 46.83 42.04 -9.56 45.87 41.56 -8.38 46.76 43.43 -7.16 45.83 43.35 3 0 17.22-999 ?-999 ?-999 ? C6 PG4 B 350 mVAL^A 106 -8.76 47.97 41.38 -8.28 48.67 41.91 -7.91 48.30 39.21 -7.22 49.32 39.28 -9.20 48.16 40.00 -10.10 49.38 39.85 3 0 16.01-999 ?-999 ?-999 ? C6 PG4 B 350 mASN^A 107 -7.58 47.22 38.48 -8.27 46.50 38.50 -6.45 47.37 36.24 -7.11 46.63 35.51 -6.33 47.10 37.74 -5.73 45.70 37.96 2 0 12.42-999 ?-999 ?-999 ? C6 PG4 B 350 mGLY.A 108 -5.81 48.44 35.79 -5.33 48.96 36.50 -4.53 48.41 33.65 -4.37 48.76 32.48 -5.80 48.81 34.39-999.99-999.99-999.99 1 0 11.36-999 ?-999 ?-999 ? O3 PG4 B 350 mLEU.A 109 -3.64 47.69 34.31 -3.88 47.49 35.26 -2.71 46.08 32.76 -3.77 45.45 32.86 -2.41 47.24 33.69 -1.41 46.73 34.74 3 0 7.96-999 ?-999 ?-999 ? O3 PG4 B 350 mHIS.A 110 -1.77 45.79 31.87 -1.00 46.42 31.88 -1.70 43.33 31.73 -2.23 42.30 31.31 -1.88 44.64 30.98 -0.85 44.69 29.87 3 0 4.88-999 ?-999 ?-999 ? O3 PG4 B 350 mTHR.A 111 -0.94 43.36 32.82 -0.54 44.25 33.02 -1.91 42.01 34.56 -2.19 42.92 35.35 -0.72 42.17 33.63 0.56 42.26 34.48 2 0 -4.10-999 ?-999 ?-999 ? C5 PG4 B 350s mPRO.A 112 -2.63 40.86 34.45 -2.31 40.21 33.76 -3.34 40.24 36.71 -2.40 39.46 36.85 -3.78 40.63 35.31 -4.49 39.45 34.63 3 0 6.46-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU.A 113 -4.04 40.79 37.71 -4.78 41.38 37.39 -4.76 39.68 39.92 -4.48 39.28 41.05 -3.75 40.55 39.14 -3.65 41.90 39.87 3 0 9.68-999 ?-999 ?-999 ? C6 PG4 B 350 mALA.A 114 -5.94 39.41 39.34 -6.01 39.74 38.40 -6.71 37.21 40.38 -7.30 36.66 41.30 -7.01 38.67 40.06 -8.35 38.78 39.31 2 0 12.14-999 ?-999 ?-999 ? C6 PG4 B 350 mASN.A 115 -5.81 36.57 39.63 -5.39 37.14 38.92 -4.10 34.93 40.43 -3.53 33.86 40.25 -5.50 35.16 39.87 -5.76 34.35 38.60 2 0 11.94-999 ?-999 ?-999 ? C6 PG4 B 350 mILE~A 116 -3.57 35.94 41.11 -4.13 36.76 41.13 -2.57 35.40 43.22 -3.24 36.13 43.95 -2.28 35.83 41.78 -1.51 37.16 41.72 3 0 12.24-999 ?-999 ?-999 ? C6 PG4 B 350 mPRO~A 117 -2.11 34.19 43.62 -1.61 33.70 42.90 -2.13 34.60 46.14 -3.02 34.71 46.98 -2.32 33.64 44.96 -1.27 32.52 45.03 3 0 15.93-999 ?-999 ?-999 ? C6 PG4 B 350 mASP~A 118 -0.98 35.29 46.17 -0.38 35.09 45.39 -1.67 37.37 47.38 -2.00 37.75 48.49 -0.65 36.23 47.24 0.76 36.83 47.04 2 0 17.10-999 ?-999 ?-999 ? C5 PG4 B 350 mLEU~A 119 -2.16 37.91 46.27 -1.82 37.53 45.42 -4.53 38.44 46.71 -5.24 39.00 47.55 -3.15 38.99 46.36 -3.22 39.77 45.05 3 0 16.33-999 ?-999 ?-999 ? C5 PG4 B 350 mASN~A 120 -4.89 37.34 46.08 -4.19 36.97 45.46 -6.44 36.28 47.71 -7.56 36.37 48.22 -6.21 36.72 46.27 -6.35 35.53 45.32 2 0 17.38-999 ?-999 ?-999 ? C6 PG4 B 350 mALA~A 121 -5.38 35.80 48.36 -4.55 35.73 47.81 -5.79 36.59 50.67 -6.48 36.42 51.68 -5.43 35.40 49.76 -4.09 34.80 50.17 2 0 20.61-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU~A 122 -5.30 37.78 50.35 -4.73 37.77 49.52 -6.97 39.57 50.88 -7.42 40.47 51.60 -5.58 38.98 51.14 -4.53 40.07 50.86 3 0 21.56-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU~A 123 -7.66 39.08 49.85 -7.20 38.33 49.36 -10.05 39.19 50.49 -10.15 38.02 50.86 -8.98 39.60 49.48 -9.36 39.14 48.07 3 0 21.21-999 ?-999 ?-999 ? C6 PG4 B 350 mGLN.A 124 -10.84 40.16 50.94 -10.64 41.06 50.53 -13.28 39.82 51.30 -13.50 40.31 50.19 -11.89 39.93 51.92 -11.87 41.06 52.95 2 0 24.73-999 ?-999 ?-999 ? C6 PG4 B 350 mPRO.A 125 -14.23 39.19 52.04 -13.94 38.86 52.93 -16.23 40.34 51.11 -16.17 41.34 51.84 -15.58 39.02 51.52 -16.33 38.38 52.70 3 0 26.42-999 ?-999 ?-999 ? C6 PG4 B 350 mGLY.A 126 -16.83 40.33 49.93 -16.81 39.45 49.46 -16.53 42.43 48.58 -16.94 43.50 48.14 -17.46 41.52 49.37-999.99-999.99-999.99 1 0 26.05-999 ?-999 ?-999 ? C6 PG4 B 350 mGLN.A 127 -15.27 42.03 48.42 -15.05 41.16 48.85 -13.80 42.01 46.49 -13.86 40.78 46.48 -14.31 42.83 47.67 -13.17 43.28 48.56 2 0 22.84-999 ?-999 ?-999 ? C6 PG4 B 350 mLEU.A 128 -13.30 42.72 45.48 -13.26 43.70 45.62 -11.59 42.70 43.72 -11.15 43.77 44.18 -12.84 42.07 44.28 -13.97 42.09 43.24 3 0 19.27-999 ?-999 ?-999 ? C6 PG4 B 350 mILE^A 129 -10.96 41.98 42.80 -11.35 41.07 42.67 -10.31 42.47 40.61 -10.61 41.42 40.06 -9.82 42.46 42.06 -8.59 41.56 42.21 3 0 15.70-999 ?-999 ?-999 ? C6 PG4 B 350 mTRP^A 130 -10.45 43.66 40.03 -10.16 44.43 40.61 -9.85 44.13 37.70 -9.18 45.16 37.80 -10.97 43.82 38.68 -12.07 44.90 38.65 3 0 14.61-999 ?-999 ?-999 ? C6 PG4 B 350 mASP^A 131 -9.64 43.20 36.77 -10.22 42.40 36.88 -9.43 43.92 34.53 -10.12 43.21 33.79 -8.66 43.33 35.70 -8.03 41.96 35.37 2 0 11.06-999 ?-999 ?-999 ? C6 PG4 B 350 mVAL.A 132 -9.30 45.24 34.37 -8.65 45.66 35.00 -9.71 45.58 31.92 -10.56 45.57 31.03 -10.07 45.98 33.36 -9.90 47.52 33.54 3 0 12.54-999 ?-999 ?-999 ? C6 PG4 B 350 mARG.A 133 -8.44 45.23 31.70 -7.87 45.28 32.52 -8.17 43.37 29.97 -7.59 42.93 29.00 -7.95 44.83 30.39 -6.45 45.18 30.27 2 0 9.78-999 ?-999 ?-999 ? C6 PG4 B 350 mLYS.A 134 -8.99 42.63 30.68 -9.40 43.09 31.46 -10.08 41.27 29.01 -11.04 42.03 28.88 -9.27 41.25 30.32 -10.04 40.57 31.47 2 0 9.24-999 ?-999 ?-999 ? O1 PG4 A 350 mGLU.A 135 -9.64 40.50 28.02 -8.79 40.01 28.22 -11.72 39.74 27.03 -11.80 38.76 27.77 -10.35 40.40 26.76 -9.54 39.54 25.80 2 0 -5.90-999 ?-999 ?-999 ? O1 PG4 A 350s mPRO.A 136 -12.81 40.30 26.45 -12.65 41.12 25.90 -14.21 38.25 26.12 -13.54 37.88 25.17 -14.12 39.68 26.66 -15.08 40.59 25.87 3 0 -5.16-999 ?-999 ?-999 ? O1 PG4 A 350s mALA.A 137 -15.06 37.45 26.75 -15.55 37.89 27.51 -16.02 35.92 25.06 -16.77 36.81 24.68 -15.24 36.07 26.36 -15.96 35.31 27.49 2 0 4.09-999 ?-999 ?-999 ? O1 PG4 A 350 mASN.A 138 -15.81 34.79 24.40 -15.13 34.21 24.83 -16.61 35.47 22.07 -17.70 35.81 21.62 -16.50 34.43 23.16 -17.89 33.84 23.48 2 0 -4.12-999 ?-999 ?-999 ? C1 PG4 A 350s mLEU.A 139 -15.46 35.96 21.64 -14.65 35.64 22.14 -15.38 36.13 19.22 -14.88 35.00 19.15 -15.42 36.89 20.53 -14.21 37.82 20.63 3 0 -4.13-999 ?-999 ?-999 ? C2 PG4 A 350s mASP.A 140 -15.93 36.76 18.19 -16.36 37.63 18.45 -15.13 37.26 16.00 -14.78 38.34 16.47 -15.91 36.27 16.83 -17.33 36.17 16.29 2 0 6.24-999 ?-999 ?-999 ? C2 PG4 A 350 mVAL.A 141 -14.83 36.88 14.76 -15.08 35.94 14.54 -15.35 38.65 13.31 -16.45 38.13 13.03 -14.19 37.79 13.83 -13.47 37.03 12.70 3 0 8.63-999 ?-999 ?-999 ? C2 PG4 A 350 mALA.A 142 -15.15 39.97 13.26 -14.23 40.26 13.54 -16.60 40.62 11.36 -15.79 40.13 10.56 -16.20 40.87 12.81 -15.80 42.33 13.02 2 0 11.54-999 ?-999 ?-999 ? C2 PG4 A 350 mSER.A 143 -17.84 40.98 11.04 -18.33 41.42 11.79 -19.22 41.94 9.18 -20.08 41.78 8.29 -18.44 40.75 9.72 -19.42 39.59 9.86 2 0 14.76-999 ?-999 ?-999 ? C2 PG4 A 350 mGLY~A 144 -18.92 43.13 9.69 -18.20 43.11 10.37 -21.07 44.40 9.67 -21.85 45.08 9.03 -19.62 44.35 9.26-999.99-999.99-999.99 1 0 17.41-999 ?-999 ?-999 ? C2 PG4 A 350 mALA~A 145 -21.43 43.71 10.75 -20.67 43.25 11.20 -23.36 45.00 11.71 -24.56 45.28 11.62 -22.82 43.66 11.21 -22.96 42.60 12.30 2 0 17.42-999 ?-999 ?-999 ? C2 PG4 A 350 mALA~A 146 -22.47 45.84 12.22 -21.53 45.50 12.23 -23.54 48.05 11.67 -24.31 48.94 12.02 -22.88 47.15 12.73 -21.69 47.85 13.32 2 0 18.55-999 ?-999 ?-999 ? O1 PG4 A 350 mARG~A 147 -23.24 47.81 10.39 -22.61 47.05 10.25 -25.34 48.51 9.23 -25.99 49.40 8.68 -23.81 48.61 9.30 -23.22 48.18 7.96 2 0 21.98-999 ?-999 ?-999 ? O1 PG4 A 350 mTHR~A 148 -25.89 47.42 9.76 -25.23 46.79 10.16 -28.08 47.93 10.87 -29.32 47.94 10.85 -27.32 47.19 9.76 -27.62 45.69 9.91 2 0 22.99-999 ?-999 ?-999 ? C2 PG4 A 350 mLEU~A 149 -27.38 48.56 11.81 -26.39 48.51 11.69 -28.65 50.58 12.48 -28.04 51.30 11.70 -28.06 49.25 12.93 -27.09 49.45 14.10 3 0 22.92-999 ?-999 ?-999 ? O1 PG4 A 350 mPRO.A 150 -29.86 50.91 12.97 -30.23 50.24 13.61 -30.00 53.42 13.24 -30.36 54.52 12.81 -30.55 52.15 12.59 -31.97 51.91 13.07 3 0 26.03-999 ?-999 ?-999 ? O1 PO4 A 349 mCYH.A 151 -29.16 53.29 14.25 -28.96 52.34 14.49 -27.35 55.03 14.25 -26.72 54.41 13.38 -28.58 54.43 14.94 -28.14 53.97 16.33 2 0 22.70-999 ?-999 ?-999 ? O1 PO4 A 349 mARG^A 152 -27.02 56.25 14.65 -27.68 56.69 15.27 -24.67 56.31 15.08 -24.84 56.05 16.28 -25.80 56.88 14.22 -25.84 58.39 14.38 2 0 20.12-999 ?-999 ?-999 ? O1 PO4 A 349 mARG^A 153 -23.51 56.13 14.46 -23.51 56.38 13.50 -21.21 56.58 14.89 -20.62 56.59 13.80 -22.34 55.61 15.16 -22.05 54.19 14.68 2 0 17.03-999 ?-999 ?-999 ? O1 PO4 A 349 mVAL^A 154 -20.94 57.42 15.88 -21.49 57.27 16.70 -18.64 58.06 16.50 -18.64 57.80 17.70 -19.92 58.46 15.79 -20.45 59.79 16.36 3 0 14.20-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU^A 155 -17.56 58.01 15.75 -17.73 58.25 14.79 -15.33 58.86 16.24 -15.23 59.52 15.21 -16.25 57.65 16.27 -15.63 56.55 15.39 3 0 11.30-999 ?-999 ?-999 ? O1 PO4 A 349 mTHR^A 156 -14.68 59.14 17.36 -14.94 58.58 18.14 -12.34 59.58 16.94 -12.01 58.44 17.29 -13.66 60.18 17.41 -13.49 60.79 18.81 2 0 8.52-999 ?-999 ?-999 ? O1 PO4 A 349 mVAL^A 157 -11.61 60.32 16.11 -12.05 61.18 15.86 -9.30 61.06 15.87 -9.71 62.17 16.18 -10.29 59.91 15.62 -10.33 59.47 14.13 3 0 7.98-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY^A 158 -8.01 60.81 15.75 -7.76 59.88 15.46 -5.74 61.84 15.32 -5.37 60.84 14.67 -7.06 61.86 16.04-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR.A 159 -5.06 62.97 15.44 -5.54 63.66 15.98 -2.62 62.69 15.78 -1.44 62.66 15.39 -3.74 63.20 14.86 -3.53 64.70 14.62 2 0 8.88-999 ?-999 ?-999 ? O4 PO4 A 349 mASP.A 160 -2.98 62.32 17.00 -3.95 62.46 17.21 -2.90 61.11 19.06 -4.14 61.11 19.00 -2.06 61.76 17.95 -1.16 62.88 18.52 2 0 7.05-999 ?-999 ?-999 ? O4 PO4 A 349 mMETA 161 -2.21 60.53 20.03 -1.22 60.55 19.88 -2.74 60.96 22.35 -1.96 61.89 22.28 -2.80 59.94 21.22 -2.01 58.70 21.59 2 0 4.72-999 ?-999 ?-999 ? O3 PO4 A 349 mALA.A 162 -3.58 60.76 23.38 -4.17 59.96 23.27 -3.92 63.10 24.20 -3.27 64.00 24.72 -3.64 61.64 24.55 -2.33 61.53 25.34 2 0 -3.23-999 ?-999 ?-999 ? O3 PO4 A 349s mILE.A 163 -4.92 63.34 23.35 -5.40 62.51 23.06 -6.69 65.16 23.17 -7.00 66.33 22.89 -5.25 64.69 22.91 -4.92 64.88 21.39 3 0 -3.96-999 ?-999 ?-999 ? O4 PO4 A 349s mGLY~A 164 -7.54 64.29 23.69 -7.13 63.39 23.89 -9.98 63.87 23.15 -11.10 64.39 23.01 -8.93 64.61 23.96-999.99-999.99-999.99 1 0 -3.53-999 ?-999 ?-999 ? O2 PO4 A 349s mLYS~A 165 -9.66 62.70 22.59 -8.71 62.42 22.71 -11.83 61.50 22.82 -13.00 61.66 22.49 -10.69 61.92 21.86 -10.11 60.70 21.15 2 0 -3.71-999 ?-999 ?-999 ? O1 PO4 A 349s mMETA 166 -11.48 60.97 23.99 -10.49 60.89 24.13 -13.31 61.75 25.44 -14.53 61.66 25.57 -12.48 60.55 24.97 -11.83 59.84 26.16 2 0 -3.92-999 ?-999 ?-999 ? O1 PO4 A 349s mSER~A 167 -12.64 62.88 25.72 -11.65 62.82 25.62 -14.33 64.53 25.08 -15.45 64.91 25.40 -13.33 64.08 26.14 -12.34 65.21 26.40 2 0 6.47-999 ?-999 ?-999 ? O1 PO4 A 349 mTHR~A 168 -13.91 64.49 23.83 -12.97 64.18 23.69 -16.01 63.98 22.70 -17.14 64.48 22.65 -14.79 64.88 22.75 -14.06 64.85 21.40 2 0 7.99-999 ?-999 ?-999 ? O1 PO4 A 349 mSER~A 169 -15.80 62.66 22.71 -14.83 62.40 22.71 -17.85 61.95 23.89 -19.07 61.93 23.71 -16.90 61.69 22.73 -16.39 60.24 22.78 2 0 8.56-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU~A 170 -17.30 62.22 25.08 -16.30 62.23 25.08 -19.00 63.73 26.11 -20.19 63.69 26.41 -18.14 62.49 26.25 -17.30 62.59 27.53 3 0 10.00-999 ?-999 ?-999 ? O1 PO4 A 349 mGLU~A 171 -18.41 64.81 25.64 -17.44 64.69 25.41 -20.24 65.99 24.46 -21.28 66.61 24.64 -19.13 66.07 25.49 -18.18 67.19 25.08 2 0 12.16-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU~A 172 -20.00 65.28 23.37 -19.07 64.91 23.32 -22.12 64.21 22.93 -23.30 64.45 22.69 -21.01 65.07 22.35 -20.38 64.41 21.11 3 0 13.49-999 ?-999 ?-999 ? O1 PO4 A 349 mHIS~A 173 -21.74 63.21 23.72 -20.75 63.08 23.79 -23.55 63.22 25.36 -24.77 63.15 25.33 -22.72 62.38 24.40 -22.05 61.21 25.13 3 0 14.26-999 ?-999 ?-999 ? O1 PO4 A 349 mTRP~A 174 -22.89 64.03 26.18 -21.90 64.00 26.07 -24.46 65.93 26.51 -25.52 66.29 27.04 -23.59 64.86 27.16 -22.61 65.51 28.15 3 0 15.96-999 ?-999 ?-999 ? O1 PO4 A 349 mALA~A 175 -24.01 66.44 25.36 -23.12 66.11 25.07 -26.04 66.70 24.05 -27.13 67.25 24.08 -24.81 67.41 24.63 -24.01 68.06 23.54 2 0 17.78-999 ?-999 ?-999 ? O1 PO4 A 349 mALA~A 176 -25.87 65.46 23.56 -24.93 65.12 23.62 -28.04 64.41 24.08 -29.24 64.59 23.84 -27.00 64.71 23.01 -26.51 63.43 22.36 2 0 18.97-999 ?-999 ?-999 ? O1 PO4 A 349 mLYS~A 177 -27.59 63.93 25.24 -26.60 63.80 25.28 -29.29 64.86 26.79 -30.47 64.74 27.10 -28.50 63.65 26.35 -27.77 63.07 27.57 2 0 20.27-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU~A 178 -28.64 66.01 26.84 -27.67 65.93 26.61 -30.46 67.61 26.23 -31.55 68.01 26.67 -29.31 67.28 27.19 -28.30 68.43 27.18 3 0 22.08-999 ?-999 ?-999 ? O1 PO4 A 349 mARG~A 179 -30.21 67.39 24.94 -29.30 67.03 24.76 -32.34 66.64 23.90 -33.29 66.79 23.14 -31.19 67.65 23.88 -30.50 67.66 22.50 2 0 23.80-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY.A 180 -32.27 65.62 24.75 -31.42 65.59 25.27 -33.20 63.37 24.07 -34.10 62.53 24.06 -33.34 64.64 24.90-999.99-999.99-999.99 1 0 25.12-999 ?-999 ?-999 ? O1 PO4 A 349 mTRP.A 181 -32.06 63.19 23.41 -31.36 63.90 23.56 -31.39 60.83 23.30 -30.76 60.94 24.34 -31.90 62.04 22.55 -31.03 62.36 21.33 3 0 23.39-999 ?-999 ?-999 ? O1 PO4 A 349 mARG.A 182 -31.71 59.67 22.75 -32.27 59.74 21.92 -29.84 58.26 22.85 -29.58 57.93 21.70 -31.28 58.42 23.32 -32.20 57.30 22.86 2 0 22.69-999 ?-999 ?-999 ? O1 PO4 A 349 mSER^A 183 -28.93 58.57 23.75 -29.31 58.80 24.65 -26.79 57.61 24.41 -27.16 57.48 25.57 -27.51 58.57 23.48 -26.96 59.99 23.67 2 0 18.92-999 ?-999 ?-999 ? O1 PO4 A 349 mLYS^A 184 -25.74 56.97 23.90 -25.56 57.21 22.95 -23.43 56.21 24.37 -23.01 56.31 23.20 -24.93 56.02 24.66 -25.33 54.59 24.29 2 0 16.75-999 ?-999 ?-999 ? O1 PO4 A 349 mPHE^A 185 -22.63 56.26 25.43 -23.11 56.21 26.31 -20.62 54.96 25.42 -21.04 54.21 26.29 -21.18 56.37 25.29 -20.59 57.32 26.33 3 0 13.07-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU^A 186 -19.70 54.62 24.54 -19.48 55.36 23.90 -17.54 53.46 24.70 -16.81 54.05 23.87 -19.06 53.32 24.50 -19.38 52.62 23.18 3 0 12.36-999 ?-999 ?-999 ? O1 PO4 A 349 mALA.A 187 -17.10 52.96 25.86 -17.82 52.55 26.42 -14.92 51.92 25.49 -15.39 50.78 25.30 -15.70 52.98 26.26 -15.60 52.72 27.75 2 0 10.13-999 ?-999 ?-999 ? O1 PO4 A 349 mTHR.A 188 -13.73 52.31 25.05 -13.48 53.24 25.32 -11.44 51.32 24.80 -10.56 50.78 24.13 -12.86 51.47 24.24 -12.82 52.01 22.80 2 0 9.50-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY~A 189 -11.24 51.76 26.05 -12.06 52.15 26.47 -10.19 51.59 28.25 -11.31 51.76 28.73 -9.96 51.69 26.75-999.99-999.99-999.99 1 0 8.76-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN~A 190 -9.13 51.29 28.99 -8.29 51.20 28.45 -9.83 52.31 31.19 -10.64 52.10 32.10 -9.20 51.13 30.45 -7.81 50.87 31.05 2 0 10.80-999 ?-999 ?-999 ? O1 PO4 A 349 mTHR~A 191 -9.48 53.53 30.80 -8.87 53.55 30.01 -11.47 54.91 31.31 -12.19 55.16 32.28 -9.97 54.73 31.48 -9.24 55.98 30.98 2 0 9.00-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY~A 192 -11.93 54.78 30.08 -11.23 54.59 29.39 -14.16 53.81 30.41 -15.32 54.04 30.75 -13.34 54.92 29.80-999.99-999.99-999.99 1 0 8.82-999 ?-999 ?-999 ? O1 PO4 A 349 mVAL~A 193 -13.60 52.60 30.48 -12.68 52.56 30.09 -14.44 51.69 32.58 -15.46 51.36 33.15 -14.28 51.46 31.09 -13.54 50.11 30.81 3 0 12.27-999 ?-999 ?-999 ? O1 PO4 A 349 mMETA 194 -13.41 52.24 33.22 -12.61 52.40 32.66 -14.56 53.64 34.88 -15.34 53.56 35.82 -13.51 52.56 34.65 -12.15 53.01 35.19 2 0 13.63-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU~A 195 -14.59 54.64 34.01 -13.90 54.58 33.28 -16.99 55.31 33.89 -17.91 55.86 34.50 -15.55 55.74 34.14 -15.20 56.88 33.18 3 0 12.74-999 ?-999 ?-999 ? O1 PO4 A 349 mGLU~A 196 -17.17 54.32 33.02 -16.31 53.97 32.63 -18.87 52.47 33.30 -20.04 52.08 33.24 -18.48 53.79 32.66 -18.54 53.61 31.16 2 0 14.31-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY~A 197 -17.90 51.74 33.85 -16.99 52.16 33.80 -18.30 49.28 33.48 -18.27 48.11 33.92 -18.17 50.44 34.47-999.99-999.99-999.99 1 0 16.88-999 ?-999 ?-999 ? O1 PO4 A 349 mASP.A 198 -18.47 49.58 32.18 -18.53 50.57 32.01 -17.86 49.13 29.85 -17.37 50.27 29.87 -18.56 48.58 31.10 -20.04 48.14 30.81 2 0 15.92-999 ?-999 ?-999 ? O1 PG4 A 350 mGLY.A 199 -17.81 48.32 28.79 -18.25 47.44 28.94 -16.10 47.67 27.19 -16.23 46.53 27.62 -17.17 48.70 27.51-999.99-999.99-999.99 1 0 14.09-999 ?-999 ?-999 ? O1 PG4 A 350 mVAL.A 200 -15.04 48.06 26.48 -15.06 49.01 26.18 -12.61 47.78 26.13 -12.49 48.87 25.58 -13.96 47.11 26.19 -14.23 46.33 24.87 3 0 11.48-999 ?-999 ?-999 ? O1 PG4 A 350 mALA~A 201 -11.60 47.16 26.73 -11.86 46.32 27.21 -9.62 47.09 25.41 -8.96 46.06 25.45 -10.23 47.67 26.68 -9.44 47.25 27.90 2 0 12.26-999 ?-999 ?-999 ? O1 PG4 A 350 mLEU~A 202 -9.82 47.79 24.30 -10.27 48.67 24.45 -7.96 46.90 22.80 -7.68 45.92 22.13 -9.41 47.29 22.98 -9.78 48.31 21.89 3 0 11.63-999 ?-999 ?-999 ? O1 PG4 A 350 mASP~A 203 -7.05 47.67 23.40 -7.41 48.41 23.96 -5.14 46.09 23.82 -4.04 45.65 23.51 -5.64 47.41 23.22 -4.78 48.60 23.67 2 0 11.38-999 ?-999 ?-999 ? C3 PG4 B 350 mALA~A 204 -5.95 45.48 24.68 -6.78 45.99 24.88 -6.28 43.02 24.51 -6.14 41.86 24.89 -5.64 44.18 25.28 -6.10 44.17 26.72 2 0 8.42-999 ?-999 ?-999 ? C8 PG4 B 350 mVAL~A 205 -7.01 43.31 23.43 -7.06 44.28 23.20 -6.70 41.76 21.61 -5.97 42.57 21.03 -7.66 42.26 22.67 -8.95 42.76 22.00 3 0 7.86-999 ?-999 ?-999 ? O1 PG4 A 350 mARG~A 206 -6.69 40.45 21.36 -7.27 39.92 21.98 -6.29 40.46 18.91 -7.49 40.67 18.65 -5.89 39.87 20.27 -6.05 38.35 20.22 2 0 -7.42-999 ?-999 ?-999 ? O5 PG4 A 350s mVAL~A 207 -5.30 40.75 18.07 -4.40 40.50 18.44 -6.65 40.72 15.93 -7.51 41.43 15.36 -5.50 41.37 16.73 -4.16 41.35 15.91 3 0 10.80-999 ?-999 ?-999 ? C2 PG4 A 350 mASP~A 208 -6.68 39.39 15.90 -5.95 38.96 16.44 -9.14 39.00 15.57 -10.03 39.03 14.71 -7.69 38.66 15.16 -7.49 37.13 15.29 2 0 8.90-999 ?-999 ?-999 ? C2 PG4 A 350 mPHE~A 209 -9.34 39.29 16.86 -8.51 39.32 17.42 -11.04 40.99 17.78 -12.15 41.25 18.23 -10.69 39.54 17.40 -10.94 38.60 18.58 3 0 -6.75-999 ?-999 ?-999 ? C2 PG4 A 350s mALA~A 210 -10.10 41.90 17.56 -9.27 41.52 17.16 -11.47 43.96 17.19 -12.22 44.67 17.84 -10.24 43.30 17.86 -8.96 44.01 17.47 2 0 9.34-999 ?-999 ?-999 ? O1 PG4 A 350 mALA~A 211 -11.66 43.73 15.89 -10.96 43.18 15.45 -14.12 43.69 15.83 -15.10 44.41 16.06 -12.84 44.27 15.22 -12.77 44.00 13.74 2 0 11.56-999 ?-999 ?-999 ? O1 PG4 A 350 mGLY~A 212 -14.08 42.37 16.09 -13.23 41.93 15.81 -15.49 42.11 18.14 -16.64 42.08 18.53 -15.16 41.65 16.73-999.99-999.99-999.99 1 0 9.07-999 ?-999 ?-999 ? O1 PG4 A 350 mALA~A 213 -14.49 42.51 18.91 -13.58 42.38 18.51 -15.51 44.40 20.10 -16.42 44.68 20.89 -14.74 43.07 20.23 -13.44 43.27 20.98 2 0 7.99-999 ?-999 ?-999 ? O1 PG4 A 350 mVAL~A 214 -15.19 45.21 19.09 -14.45 44.87 18.51 -17.29 46.19 18.34 -18.28 46.73 18.81 -15.88 46.48 18.88 -15.08 47.43 17.96 3 0 11.83-999 ?-999 ?-999 ? O1 PG4 A 350 mGLU~A 215 -17.37 45.29 17.37 -16.49 44.92 17.07 -19.65 44.39 17.89 -20.79 44.84 17.93 -18.66 44.88 16.82 -18.45 43.78 15.79 2 0 12.59-999 ?-999 ?-999 ? O1 PG4 A 350 mGLN~A 216 -19.18 43.49 18.75 -18.21 43.28 18.63 -20.63 43.90 20.69 -21.76 43.74 21.12 -20.00 42.88 19.77 -19.15 41.91 20.59 2 0 10.77-999 ?-999 ?-999 ? O1 PG4 A 350 mMETA 217 -19.87 44.93 21.04 -18.96 44.92 20.63 -21.33 46.88 21.21 -22.35 47.26 21.79 -20.33 45.97 21.92 -19.13 46.78 22.40 2 0 12.72-999 ?-999 ?-999 ? O1 PG4 A 350 mVAL~A 218 -21.03 47.23 19.98 -20.17 46.87 19.62 -23.28 47.39 18.99 -24.33 48.03 19.04 -21.92 48.09 19.23 -21.27 48.56 17.90 3 0 15.84-999 ?-999 ?-999 ? O1 PG4 A 350 mMETA 219 -23.25 46.09 18.76 -22.33 45.69 18.75 -25.29 45.22 19.81 -26.51 45.21 19.74 -24.47 45.33 18.53 -24.14 43.95 17.94 2 0 15.90-999 ?-999 ?-999 ? O1 PG4 A 350 mARG~A 220 -24.65 45.13 20.98 -23.66 45.08 20.90 -26.31 46.32 22.45 -27.46 46.18 22.83 -25.39 45.12 22.25 -24.45 45.14 23.46 2 0 15.81-999 ?-999 ?-999 ? O1 PG4 A 350 mTYR~A 221 -25.78 47.51 22.20 -24.86 47.49 21.80 -27.12 49.45 21.28 -27.94 50.33 21.46 -26.52 48.73 22.49 -25.60 49.66 23.28 3 0 18.93-999 ?-999 ?-999 ? O1 PG4 A 350 mGLY~A 222 -26.77 49.03 20.07 -26.17 48.23 20.08 -28.71 49.76 18.50 -29.13 50.68 17.79 -27.23 49.69 18.85-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? O1 PG4 A 350 mLYS.A 223 -29.50 48.78 18.95 -29.03 48.08 19.49 -31.75 49.54 19.72 -32.94 49.76 19.53 -30.94 48.78 18.67 -31.49 47.35 18.54 2 0 22.90-999 ?-999 ?-999 ? O1 PG4 A 350 mASN.A 224 -31.11 49.94 20.82 -30.13 49.73 20.82 -31.51 52.14 22.05 -32.10 52.82 22.90 -31.79 50.63 21.92 -31.46 49.91 23.23 2 0 24.23-999 ?-999 ?-999 ? O1 PG4 A 350 mTYR.A 225 -30.63 52.65 21.19 -30.23 51.97 20.56 -30.37 54.68 19.77 -30.37 53.97 18.77 -30.28 54.08 21.17 -28.89 54.30 21.76 3 0 22.63-999 ?-999 ?-999 ? O1 PO4 A 349 mASP.A 226 -30.47 56.00 19.73 -30.53 56.43 20.63 -29.08 57.07 18.01 -28.84 57.23 16.81 -30.50 56.75 18.47 -31.23 58.08 18.66 2 0 22.83-999 ?-999 ?-999 ? O1 PO4 A 349 mILE^A 227 -28.17 57.18 18.97 -28.50 57.02 19.90 -25.82 56.93 19.66 -26.03 56.98 20.85 -26.79 57.52 18.66 -26.60 59.06 18.56 3 0 19.15-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU^A 228 -24.75 56.35 19.13 -24.76 56.34 18.13 -22.42 56.63 19.72 -22.10 57.00 18.58 -23.67 55.78 19.93 -23.36 54.36 19.49 3 0 16.19-999 ?-999 ?-999 ? O1 PO4 A 349 mHIS^A 229 -21.72 56.93 20.81 -22.11 56.58 21.66 -19.33 56.73 21.07 -19.08 56.42 22.24 -20.48 57.69 20.75 -20.53 58.85 21.73 3 0 12.55-999 ?-999 ?-999 ? O1 PO4 A 349 mILE^A 230 -18.66 56.23 20.03 -18.97 56.54 19.13 -16.29 56.09 20.56 -15.86 56.91 19.77 -17.56 55.30 20.24 -17.29 54.35 19.05 3 0 10.85-999 ?-999 ?-999 ? O1 PO4 A 349 mGLU.A 231 -15.71 55.84 21.74 -16.20 55.18 22.30 -13.34 56.08 21.22 -13.15 54.88 20.93 -14.47 56.49 22.16 -14.11 56.06 23.59 2 0 7.11-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY.A 232 -12.60 57.08 20.74 -12.89 57.99 21.03 -10.26 56.36 20.61 -10.11 56.60 21.81 -11.48 56.85 19.86-999.99-999.99-999.99 1 0 6.13-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN.A 233 -9.38 55.68 19.87 -9.67 55.54 18.93 -7.06 55.33 19.31 -7.36 55.21 18.11 -8.10 55.20 20.40 -8.14 53.72 20.83 2 0 6.21-999 ?-999 ?-999 ? O1 PO4 A 349 mGLY.A 234 -5.84 55.58 19.73 -5.75 55.73 20.72 -4.75 56.76 17.83 -5.38 57.79 18.04 -4.72 55.63 18.83-999.99-999.99-999.99 1 0 7.10-999 ?-999 ?-999 ? O3 PO4 A 349 mSER.A 235 -4.03 56.54 16.75 -3.52 55.67 16.76 -3.27 56.80 14.49 -2.25 56.15 14.69 -3.96 57.47 15.64 -3.18 58.73 16.02 2 0 8.68-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU.A 236 -3.80 56.97 13.29 -4.66 57.48 13.28 -1.81 57.16 11.79 -1.04 56.68 10.99 -3.14 56.45 12.09 -4.08 56.51 10.90 3 0 12.39-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU.A 237 -1.55 58.29 12.44 -2.29 58.58 13.05 0.77 58.61 13.30 1.93 59.03 13.19 -0.30 59.04 12.28 -0.58 60.53 12.48 3 0 12.74-999 ?-999 ?-999 ? O4 PO4 A 349 mHIS.A 238 0.39 57.81 14.29 -0.58 57.54 14.26 1.93 56.04 14.83 1.18 55.10 14.54 1.32 57.36 15.31 0.59 57.14 16.63 3 0 11.93-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO.A 239 3.27 55.96 14.77 3.76 56.75 15.13 3.77 53.45 14.95 4.09 52.42 14.38 3.94 54.78 14.22 5.41 55.19 14.25 3 0 15.22-999 ?-999 ?-999 ? O3 PO4 A 349 mGLY.A 240 3.33 53.47 16.20 3.17 54.40 16.55 1.63 51.88 17.20 1.31 50.88 17.85 3.09 52.24 16.98-999.99-999.99-999.99 1 0 13.94-999 ?-999 ?-999 ? C2 PG4 B 350 mSER.A 241 0.73 52.67 16.62 1.11 53.36 16.01 -1.44 51.61 15.89 -1.28 51.74 14.67 -0.69 52.51 16.88 -1.34 53.90 16.93 2 0 11.79-999 ?-999 ?-999 ? O3 PO4 A 349 mTHR.A 242 -2.26 50.72 16.46 -2.23 50.76 17.46 -4.62 49.99 15.92 -5.41 49.81 14.99 -3.11 49.78 15.72 -2.76 48.35 16.16 2 0 13.57-999 ?-999 ?-999 ? O3 PO4 A 349 mALA~A 243 -5.01 50.39 17.13 -4.24 50.63 17.72 -7.42 51.18 16.67 -8.59 50.78 16.64 -6.41 50.46 17.54 -6.52 50.99 18.96 2 0 11.53-999 ?-999 ?-999 ? O3 PO4 A 349 mTHR~A 244 -7.01 52.21 15.94 -6.03 52.41 15.97 -8.73 52.12 14.12 -9.92 52.34 13.88 -8.00 52.96 15.18 -7.40 54.24 14.56 2 0 11.27-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU~A 245 -8.03 51.15 13.52 -7.09 51.06 13.86 -9.73 49.42 12.94 -10.82 49.40 12.32 -8.60 50.32 12.46 -7.51 49.49 11.77 3 0 15.10-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO~A 246 -9.46 48.58 13.96 -8.52 48.54 14.31 -11.74 48.64 14.96 -12.88 48.19 14.83 -10.57 47.79 14.48 -9.95 46.97 15.61 3 0 14.82-999 ?-999 ?-999 ? O1 PG4 A 350 mLEU~A 247 -11.50 49.85 15.47 -10.53 50.08 15.56 -13.48 51.07 14.65 -14.70 50.99 14.70 -12.62 50.72 15.86 -12.15 52.00 16.56 3 0 13.15-999 ?-999 ?-999 ? O1 PO4 A 349 mILE~A 248 -12.82 51.46 13.57 -11.83 51.51 13.67 -14.22 50.53 11.78 -15.42 50.53 11.50 -13.53 51.79 12.34 -12.55 52.43 11.29 3 0 15.30-999 ?-999 ?-999 ? O1 PO4 A 349 mARG~A 249 -13.49 49.44 11.67 -12.55 49.53 12.01 -15.23 47.65 11.87 -16.25 47.31 11.25 -14.07 48.23 11.10 -12.99 47.16 10.87 2 0 17.34-999 ?-999 ?-999 ? O1 PG4 A 350 mGLY~A 250 -15.09 47.52 13.19 -14.20 47.85 13.53 -17.38 47.79 14.24 -18.49 47.26 14.38 -16.12 46.96 14.05-999.99-999.99-999.99 1 0 14.78-999 ?-999 ?-999 ? O1 PG4 A 350 mSER~A 251 -17.23 49.11 14.28 -16.29 49.43 14.14 -19.07 50.44 13.22 -20.19 50.93 13.30 -18.37 49.97 14.50 -17.97 51.18 15.33 2 0 17.05-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN~A 252 -18.42 50.31 12.05 -17.51 49.90 12.12 -19.62 52.14 10.96 -20.80 52.35 10.73 -19.02 50.73 10.78 -20.10 49.73 10.37 2 0 19.39-999 ?-999 ?-999 ? O1 PO4 A 349 mPRO.A 253 -18.78 53.11 11.35 -17.81 52.86 11.35 -20.02 55.17 10.63 -19.75 54.98 9.45 -19.28 54.42 11.73 -18.01 55.17 12.14 3 0 17.38-999 ?-999 ?-999 ? O1 PO4 A 349 mTHR.A 254 -20.96 56.00 11.06 -21.09 56.00 12.05 -21.06 58.22 9.99 -21.15 58.85 8.93 -21.73 56.84 10.14 -23.16 56.95 10.63 2 0 19.52-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN^A 255 -20.41 58.69 11.05 -20.45 58.11 11.86 -18.45 59.84 11.85 -18.41 59.08 12.80 -19.71 59.95 11.02 -20.55 61.09 11.59 2 0 17.28-999 ?-999 ?-999 ? O1 PO4 A 349 mLEU^A 256 -17.42 60.59 11.45 -17.59 61.08 10.59 -16.03 62.15 12.64 -16.48 63.07 11.96 -16.17 60.70 12.19 -14.95 60.34 11.34 3 0 13.97-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL^A 257 -15.42 62.33 13.81 -15.21 61.48 14.29 -13.60 63.61 14.57 -13.13 62.82 15.37 -15.09 63.65 14.33 -15.84 63.96 15.64 3 0 11.91-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU^A 258 -12.85 64.45 13.88 -13.35 65.06 13.26 -10.93 65.36 15.17 -11.33 66.52 15.27 -11.39 64.46 14.02 -10.72 64.89 12.70 3 0 10.31-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL^A 259 -10.07 64.81 16.03 -9.84 63.86 15.84 -8.06 65.94 16.85 -7.30 65.13 16.33 -9.53 65.57 17.14 -9.63 64.79 18.47 3 0 7.56-999 ?-999 ?-999 ? O4 PO4 A 349 mHIS^A 260 -7.68 67.16 17.22 -8.39 67.69 17.67 -5.97 68.73 17.97 -6.78 69.60 18.28 -6.34 67.66 16.97 -6.28 68.25 15.56 3 0 8.75-999 ?-999 ?-999 ? O4 PO4 A 349 mARG^A 261 -4.75 68.66 18.51 -4.23 67.85 18.24 -3.72 70.84 18.57 -2.88 70.63 17.69 -4.25 69.70 19.42 -3.16 69.18 20.34 2 0 9.60-999 ?-999 ?-999 ? O4 PO4 A 349 mALA.A 262 -4.21 72.05 18.83 -4.87 72.07 19.58 -2.30 73.47 18.13 -1.69 73.43 19.20 -3.81 73.23 18.07 -4.57 74.45 18.58 2 0 13.35-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY.A 263 -1.69 73.70 16.97 -2.29 73.65 16.17 0.66 72.77 16.89 1.87 72.93 16.74 -0.26 73.98 16.89-999.99-999.99-999.99 1 0 15.67-999 ?-999 ?-999 ? O4 PO4 A 349 mGLN.A 264 0.12 71.56 17.05 -0.88 71.55 17.15 1.33 70.00 15.64 0.46 69.75 14.81 0.97 70.38 17.08 0.30 69.20 17.81 2 0 13.52-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR.A 265 2.63 69.98 15.36 3.21 70.18 16.15 3.72 68.28 13.91 3.79 67.76 12.79 3.16 69.70 14.04 4.30 70.69 13.69 2 0 15.97-999 ?-999 ?-999 ? O4 PO4 A 349 mHIS.A 266 4.14 67.68 15.02 4.01 68.22 15.85 4.15 65.47 16.10 3.53 65.98 17.04 4.72 66.34 15.00 6.24 66.43 15.18 3 0 15.09-999 ?-999 ?-999 ? O4 PO4 A 349 mASN.A 267 4.36 64.16 15.96 4.82 63.94 15.10 4.65 63.39 18.27 5.81 63.76 18.30 3.95 63.14 16.93 4.37 61.77 16.42 2 0 12.69-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY.A 268 3.93 63.17 19.37 3.01 62.83 19.18 5.56 62.43 21.14 6.64 62.85 21.54 4.47 63.40 20.71-999.99-999.99-999.99 1 0 11.90-999 ?-999 ?-999 ? O3 PO4 A 349 mASN.A 269 5.27 61.14 21.07 4.34 60.95 20.75 7.41 59.98 20.45 8.51 59.60 20.85 6.24 60.10 21.42 5.56 58.73 21.48 2 0 12.80-999 ?-999 ?-999 ? O3 PO4 A 349 mASN.A 270 7.18 60.31 19.18 6.26 60.65 19.02 8.29 61.46 17.32 7.75 61.55 16.21 8.19 60.17 18.13 7.80 59.00 17.23 2 0 15.73-999 ?-999 ?-999 ? O3 PO4 A 349 mPRO.A 271 8.98 62.48 17.87 9.40 62.23 18.74 9.55 63.87 15.79 9.30 64.89 15.13 9.14 63.82 17.27 10.23 64.46 18.14 3 0 17.37-999 ?-999 ?-999 ? O4 PO4 A 349 mHIS.A 272 10.21 62.83 15.29 10.40 62.10 15.95 9.37 62.62 12.96 9.44 63.01 11.79 10.59 62.78 13.89 11.64 61.67 13.64 3 0 19.90-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL.A 273 8.26 62.09 13.47 8.31 61.90 14.44 6.14 63.05 12.62 5.58 63.40 13.65 7.08 61.83 12.64 6.30 60.60 13.16 3 0 17.48-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO.A 274 5.97 63.69 11.45 6.47 63.32 10.67 3.60 64.57 11.23 3.21 63.48 10.80 5.10 64.86 11.37 5.59 65.58 10.10 3 0 17.14-999 ?-999 ?-999 ? O4 PO4 A 349 mILE.A 275 2.80 65.56 11.61 3.29 66.35 12.00 1.05 66.31 10.19 1.29 67.50 10.15 1.36 65.53 11.48 0.65 66.15 12.70 3 0 14.81-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO.A 276 0.54 65.63 9.14 0.36 64.65 9.29 -0.87 67.38 7.98 -1.59 67.42 9.00 0.27 66.35 7.89 -0.11 65.22 6.91 3 0 17.44-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO~A 277 -1.02 68.22 6.94 -0.37 68.13 6.19 -3.43 68.45 7.18 -3.59 67.31 6.70 -2.12 69.19 6.96 -2.06 69.84 5.57 3 0 18.45-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU~A 278 -4.35 69.06 7.92 -4.12 69.99 8.20 -6.41 67.83 7.12 -6.94 66.74 7.25 -5.59 68.39 8.28 -6.46 69.26 9.19 3 0 16.30-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO~A 279 -6.50 68.55 5.99 -6.08 69.46 5.98 -6.58 66.59 4.42 -7.30 65.70 3.97 -7.21 67.93 4.86 -7.11 68.99 3.76 3 0 19.18-999 ?-999 ?-999 ? O4 PO4 A 349 mGLU~A 280 -5.26 66.44 4.56 -4.78 67.26 4.89 -4.95 64.11 5.30 -5.12 62.93 4.95 -4.61 65.18 4.25 -3.09 65.34 4.10 2 0 19.16-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL~A 281 -5.08 64.53 6.56 -4.92 65.50 6.70 -6.88 63.12 7.45 -7.20 61.92 7.64 -5.43 63.60 7.64 -5.25 64.23 9.03 3 0 15.46-999 ?-999 ?-999 ? O4 PO4 A 349 mILE~A 282 -7.74 64.04 7.04 -7.34 64.96 6.96 -9.24 62.72 5.62 -10.02 61.78 5.69 -9.13 63.75 6.75 -9.90 65.04 6.38 3 0 16.40-999 ?-999 ?-999 ? O4 PO4 A 349 mARG~A 283 -8.45 62.90 4.57 -7.83 63.69 4.65 -8.06 60.60 3.83 -8.64 59.59 3.41 -8.49 62.01 3.41 -7.56 62.52 2.32 2 0 19.47-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU~A 284 -7.01 60.55 4.64 -6.60 61.44 4.85 -7.62 58.57 5.91 -7.93 57.42 5.60 -6.51 59.30 5.17 -5.32 59.56 6.11 3 0 17.77-999 ?-999 ?-999 ? O4 PO4 A 349 mTYR~A 285 -8.23 59.25 6.88 -7.90 60.18 7.01 -10.49 58.23 6.84 -11.04 57.15 7.05 -9.29 58.63 7.66 -9.71 59.48 8.87 3 0 15.53-999 ?-999 ?-999 ? O4 PO4 A 349 mGLU~A 286 -10.90 59.09 5.91 -10.37 59.93 5.86 -11.77 57.63 4.13 -12.65 56.81 3.85 -12.05 58.79 5.07 -12.48 60.05 4.30 2 0 18.58-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR~A 287 -10.53 57.54 3.66 -9.91 58.26 3.97 -10.15 55.16 3.51 -10.72 54.17 3.03 -10.13 56.48 2.76 -8.72 56.73 2.16 2 0 20.83-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL~A 288 -9.55 55.14 4.70 -9.13 56.01 4.96 -10.96 53.52 5.87 -11.29 52.34 5.77 -9.54 53.93 5.52 -8.69 54.08 6.79 3 0 18.93-999 ?-999 ?-999 ? O4 PO4 A 349 mALA~A 289 -11.81 54.48 6.23 -11.42 55.40 6.24 -14.02 53.60 5.43 -14.82 52.68 5.66 -13.20 54.19 6.57 -13.87 55.41 7.14 2 0 18.71-999 ?-999 ?-999 ? O4 PO4 A 349 mSER~A 290 -13.86 54.12 4.21 -13.22 54.89 4.18 -13.93 52.32 2.48 -14.56 51.63 1.67 -14.58 53.59 3.05 -14.61 54.60 1.92 2 0 21.80-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY~A 291 -12.67 52.05 2.84 -12.29 52.68 3.51 -11.75 51.02 0.76 -11.56 50.01 0.08 -11.93 50.92 2.28-999.99-999.99-999.99 1 0 18.10-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY.A 292 -11.77 52.24 0.25 -11.87 52.97 0.93 -12.89 52.08 -1.93 -12.82 51.92 -3.14 -11.67 52.51 -1.16-999.99-999.99-999.99 1 0 19.56-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY.A 293 -14.02 51.89 -1.23 -13.94 52.10 -0.25 -15.81 50.15 -1.27 -16.92 49.76 -1.63 -15.25 51.43 -1.86-999.99-999.99-999.99 1 0 20.64-999 ?-999 ?-999 ? O4 PO4 B 349 mALA.A 294 -15.08 49.48 -0.40 -14.19 49.89 -0.19 -16.71 48.51 1.23 -17.59 47.66 1.46 -15.59 48.24 0.20 -14.45 47.45 0.82 2 0 18.22-999 ?-999 ?-999 ? O4 PO4 B 349 mPHE.A 295 -16.66 49.69 1.84 -15.89 50.27 1.55 -18.18 51.45 2.44 -17.63 52.16 1.59 -17.61 50.11 2.84 -16.92 50.21 4.19 3 0 20.96-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY.A 296 -19.29 51.82 3.04 -19.64 51.18 3.71 -18.99 54.26 3.04 -18.06 54.15 3.85 -19.90 53.09 2.71-999.99-999.99-999.99 1 0 24.68-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR.A 297 -19.26 55.37 2.37 -20.00 55.26 1.70 -18.90 57.10 3.98 -20.07 57.14 4.38 -18.58 56.61 2.58 -19.11 57.64 1.56 2 0 23.71-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL.A 298 -17.84 57.40 4.74 -16.96 57.25 4.29 -17.19 59.25 6.14 -15.97 59.28 5.95 -17.96 57.92 6.10 -17.37 56.95 7.14 3 0 20.20-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO.A 299 -17.91 60.36 6.33 -18.90 60.24 6.43 -16.70 62.08 7.75 -17.22 61.70 8.78 -17.24 61.65 6.38 -18.37 62.60 6.01 3 0 19.31-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL^A 300 -15.63 62.85 7.73 -15.17 62.89 6.84 -16.05 64.81 8.80 -15.88 65.59 7.87 -15.17 63.56 8.91 -13.69 63.94 8.86 3 0 16.24-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL^A 301 -17.01 64.95 9.71 -17.00 64.25 10.42 -17.58 67.32 10.39 -18.15 68.38 10.16 -18.00 66.05 9.67 -19.39 65.61 10.23 3 0 17.75-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY^A 302 -16.60 67.21 11.28 -16.24 66.29 11.39 -14.82 68.08 12.71 -14.38 66.92 12.79 -16.13 68.37 12.01-999.99-999.99-999.99 1 0 15.79-999 ?-999 ?-999 ? O4 PO4 A 349 mILE^A 303 -14.21 69.15 13.23 -14.71 70.01 13.10 -13.01 69.61 15.36 -13.35 70.77 15.60 -12.93 69.09 13.92 -11.83 69.84 13.13 3 0 13.24-999 ?-999 ?-999 ? O4 PO4 A 349 mALA^A 304 -12.70 68.73 16.31 -12.50 67.81 15.96 -11.22 69.52 18.01 -10.31 68.70 18.07 -12.65 69.09 17.72 -13.05 67.93 18.59 2 0 10.91-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU^A 305 -11.03 70.82 18.20 -11.85 71.38 18.19 -9.38 71.47 19.89 -10.15 72.06 20.64 -9.69 71.34 18.41 -9.58 72.71 17.73 3 0 11.36-999 ?-999 ?-999 ? O4 PO4 A 349 mASN^A 306 -8.26 70.90 20.32 -7.77 70.37 19.63 -6.96 72.32 21.78 -5.79 72.32 21.40 -7.81 71.05 21.70 -7.02 69.82 22.14 2 0 9.93-999 ?-999 ?-999 ? O2 PO4 A 349 mTHR.A 307 -7.57 73.40 22.29 -8.52 73.23 22.56 -6.52 75.02 23.86 -6.11 76.15 24.14 -6.91 74.69 22.42 -7.83 75.81 21.93 2 0 13.21-999 ?-999 ?-999 ? O2 PO4 A 349 mALA.A 308 -6.63 74.04 24.76 -6.91 73.18 24.35 -5.14 75.07 26.54 -5.24 76.04 27.28 -6.36 74.21 26.20 -6.22 72.82 26.84 2 0 12.50-999 ?-999 ?-999 ? O2 PO4 A 349 mHIS.A 309 -3.99 74.70 25.98 -4.09 73.90 25.38 -2.64 76.87 25.75 -1.67 77.54 26.06 -2.72 75.40 26.20 -1.59 74.61 25.52 3 0 14.39-999 ?-999 ?-999 ? O2 PO4 A 349 mLEU.A 310 -3.66 77.35 25.04 -4.39 76.69 24.89 -4.67 79.61 25.27 -5.59 79.11 25.91 -3.69 78.73 24.53 -4.14 78.70 23.07 3 0 17.33-999 ?-999 ?-999 ? O2 PO4 A 349 mASP~A 311 -4.49 80.94 25.18 -3.66 81.21 24.69 -6.68 81.91 24.86 -6.63 81.41 23.75 -5.44 81.89 25.77 -4.84 83.29 26.02 2 0 20.19-999 ?-999 ?-999 ? O2 PO4 A 349 mGLU~A 312 -7.78 82.49 25.33 -7.66 82.92 26.23 -8.92 83.12 23.18 -9.47 82.59 22.21 -9.03 82.48 24.57 -10.17 83.14 25.35 2 0 20.79-999 ?-999 ?-999 ? O2 PO4 A 349 mTYR~A 313 -8.22 84.24 23.08 -7.83 84.56 23.94 -7.34 84.05 20.78 -7.74 83.97 19.62 -8.06 84.92 21.80 -7.29 86.23 21.98 3 0 23.41-999 ?-999 ?-999 ? O2 PO4 A 349 mALA~A 314 -6.26 83.40 21.21 -6.04 83.56 22.17 -6.24 81.25 20.00 -6.01 80.67 18.94 -5.48 82.54 20.34 -4.13 82.23 20.99 2 0 21.39-999 ?-999 ?-999 ? O2 PO4 A 349 mALA~A 315 -7.11 80.80 20.90 -7.15 81.35 21.73 -9.00 79.91 19.63 -9.21 79.10 18.73 -7.94 79.62 20.68 -8.62 79.20 21.97 2 0 18.42-999 ?-999 ?-999 ? O2 PO4 A 349 mLYS~A 316 -9.67 81.05 19.75 -9.40 81.60 20.53 -10.12 81.60 17.39 -10.72 81.17 16.40 -10.70 81.44 18.79 -11.40 82.74 19.21 2 0 20.95-999 ?-999 ?-999 ? O4 PO4 A 349 mGLU~A 317 -8.93 82.18 17.33 -8.57 82.46 18.22 -7.71 81.08 15.48 -7.77 80.88 14.27 -8.22 82.40 16.08 -7.07 83.36 16.34 2 0 22.28-999 ?-999 ?-999 ? O4 PO4 A 349 mALA~A 318 -7.21 80.19 16.34 -7.18 80.51 17.29 -7.94 78.09 15.30 -7.79 77.42 14.28 -6.76 78.87 15.90 -6.16 78.10 17.06 2 0 18.99-999 ?-999 ?-999 ? O4 PO4 A 349 mILE~A 319 -9.10 78.19 15.95 -9.04 78.71 16.80 -10.67 78.13 14.06 -10.97 77.35 13.15 -10.34 77.59 15.46 -11.53 77.85 16.45 3 0 18.26-999 ?-999 ?-999 ? O4 PO4 A 349 mALA~A 320 -10.60 79.44 13.91 -10.35 79.93 14.74 -9.92 79.69 11.51 -10.34 79.57 10.35 -10.88 80.11 12.63 -10.83 81.63 12.81 2 0 21.82-999 ?-999 ?-999 ? O4 PO4 A 349 mHIS~A 321 -8.65 79.49 11.85 -8.45 79.68 12.81 -7.95 77.61 10.40 -7.72 77.29 9.23 -7.65 79.02 10.88 -6.24 79.01 11.47 3 0 21.46-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR~A 322 -8.43 76.77 11.31 -8.53 77.17 12.22 -9.98 75.35 10.06 -10.04 74.49 9.15 -8.78 75.40 11.01 -9.07 74.60 12.30 2 0 18.55-999 ?-999 ?-999 ? O4 PO4 A 349 mILE~A 323 -10.93 76.25 10.29 -10.75 76.84 11.07 -11.71 76.83 8.07 -12.12 76.25 7.07 -12.13 76.36 9.46 -13.16 77.33 10.10 3 0 20.82-999 ?-999 ?-999 ? O4 PO4 A 349 mALA~A 324 -10.89 77.88 8.01 -10.66 78.28 8.90 -9.62 77.32 5.96 -9.78 77.22 4.74 -10.38 78.38 6.74 -9.48 79.59 6.97 2 0 23.76-999 ?-999 ?-999 ? O4 PO4 A 349 mGLU~A 325 -8.81 76.52 6.67 -8.82 76.70 7.65 -8.77 74.22 5.63 -8.41 73.57 4.64 -8.00 75.49 6.04 -6.84 75.11 6.98 2 0 22.06-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR~A 326 -9.80 73.84 6.39 -10.00 74.46 7.15 -11.97 72.83 5.53 -12.50 71.96 4.83 -10.57 72.62 6.10 -10.71 71.74 7.37 2 0 20.54-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY~A 327 -12.59 73.96 5.84 -12.04 74.59 6.40 -15.00 73.47 6.20 -16.17 73.45 5.81 -13.96 74.24 5.41-999.99-999.99-999.99 1 0 22.81-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU.A 328 -14.60 72.84 7.30 -13.62 72.95 7.50 -15.86 72.81 9.42 -15.10 73.68 9.86 -15.50 72.06 8.13 -14.85 70.74 8.53 3 0 20.10-999 ?-999 ?-999 ? O4 PO4 A 349 mPRO.A 329 -17.03 72.49 10.01 -17.62 71.87 9.48 -16.27 72.65 12.34 -15.75 71.52 12.31 -17.37 73.03 11.33 -18.67 72.31 11.70 3 0 19.42-999 ?-999 ?-999 ? O4 PO4 A 349 mCYH^A 330 -15.93 73.59 13.21 -16.45 74.45 13.14 -15.02 74.23 15.42 -15.43 75.38 15.34 -14.88 73.36 14.18 -13.52 73.60 13.53 2 0 16.82-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR^A 331 -14.67 73.64 16.56 -14.45 72.67 16.48 -13.84 73.50 18.78 -13.37 72.43 18.42 -14.62 74.37 17.81 -16.03 74.70 18.39 2 0 15.96-999 ?-999 ?-999 ? O4 PO4 A 349 mASP~A 332 -13.65 74.01 20.00 -13.94 74.96 20.07 -14.37 72.96 21.92 -15.02 73.88 22.41 -13.10 73.26 21.11 -12.09 74.10 21.91 2 0 13.52-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL~A 333 -14.73 71.69 22.00 -14.09 71.06 21.55 -15.88 71.34 24.20 -16.85 71.64 24.87 -15.97 71.26 22.68 -16.41 69.81 22.23 3 0 13.13-999 ?-999 ?-999 ? O2 PO4 A 349 mVAL~A 334 -14.69 71.08 24.75 -13.99 70.85 24.07 -14.42 72.60 26.66 -14.57 72.87 27.85 -14.44 71.14 26.18 -13.06 70.49 26.53 3 0 11.85-999 ?-999 ?-999 ? O2 PO4 A 349 mARG~A 335 -14.25 73.54 25.72 -14.23 73.18 24.79 -15.25 75.85 25.57 -15.49 76.88 26.19 -14.12 74.94 26.05 -12.79 75.41 25.45 2 0 14.88-999 ?-999 ?-999 ? O2 PO4 A 349 mPHE~A 336 -15.92 75.51 24.47 -15.63 74.64 24.07 -18.31 75.64 23.65 -19.19 76.20 22.97 -16.99 76.37 23.93 -16.51 77.06 22.65 3 0 17.59-999 ?-999 ?-999 ? O2 PO4 A 349 mGLY~A 337 -18.47 74.42 24.16 -17.68 74.10 24.68 -19.55 72.70 22.78 -18.82 72.99 21.83 -19.69 73.64 23.95-999.99-999.99-999.99 1 0 17.24-999 ?-999 ?-999 ? O2 PO4 A 349 mALA~A 338 -20.25 71.57 22.84 -20.84 71.51 23.65 -21.23 70.69 20.72 -21.21 69.96 19.74 -20.17 70.54 21.81 -20.31 69.17 22.47 2 0 15.81-999 ?-999 ?-999 ? O1 PO4 A 349 mASP~A 339 -22.12 71.65 20.90 -21.94 72.22 21.70 -22.86 72.07 18.52 -23.55 71.58 17.63 -23.26 71.86 19.99 -24.08 73.03 20.51 2 0 19.30-999 ?-999 ?-999 ? O1 PO4 A 349 mVAL~A 340 -21.78 72.81 18.29 -21.36 73.19 19.12 -21.11 71.70 16.23 -21.75 71.48 15.20 -21.26 73.04 16.94 -19.89 73.79 16.96 3 0 19.36-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU~A 341 -20.31 70.80 16.82 -19.91 71.13 17.68 -21.22 68.48 16.31 -21.36 67.64 15.41 -20.04 69.46 16.25 -18.78 68.84 16.87 3 0 16.69-999 ?-999 ?-999 ? O4 PO4 A 349 mLEU~A 342 -22.06 68.55 17.34 -21.81 69.23 18.03 -24.18 68.03 16.24 -24.80 67.15 15.65 -23.24 67.69 17.40 -23.99 67.83 18.73 3 0 17.87-999 ?-999 ?-999 ? O1 PO4 A 349 mASP~A 343 -24.29 69.31 15.92 -23.80 69.94 16.52 -24.49 69.22 13.47 -25.21 68.75 12.60 -25.10 69.71 14.78 -25.30 71.23 14.76 2 0 21.34-999 ?-999 ?-999 ? O1 PO4 A 349 mALA~A 344 -23.17 69.32 13.34 -22.71 69.77 14.11 -22.75 67.29 12.01 -22.92 66.79 10.90 -22.48 68.79 12.16 -20.98 69.05 12.26 2 0 20.18-999 ?-999 ?-999 ? O4 PO4 A 349 mVAL~A 345 -22.79 66.56 13.12 -22.59 67.08 13.96 -24.55 64.90 12.66 -24.82 64.12 11.74 -23.10 65.13 13.09 -22.92 64.48 14.47 3 0 18.99-999 ?-999 ?-999 ? O1 PO4 A 349 mMETA 346 -25.47 65.57 13.35 -25.10 66.20 14.04 -27.43 65.83 11.73 -28.47 65.33 11.30 -26.89 65.39 13.10 -27.75 66.02 14.21 2 0 22.07-999 ?-999 ?-999 ? O1 PO4 A 349 mGLN~A 347 -26.75 66.73 11.03 -25.91 67.07 11.46 -26.65 66.33 8.56 -27.07 66.48 7.42 -27.25 67.14 9.72 -27.18 68.67 9.53 2 0 24.69-999 ?-999 ?-999 ? O1 PO4 A 349 mASN.A 348 -25.70 65.45 8.87 -25.44 65.43 9.84 -26.03 63.40 7.53 -26.47 63.22 6.39 -25.11 64.58 7.86 -23.78 64.03 8.33 2 0 23.65-999 ?-999 ?-999 ? O4 PO4 A 349 mASN.B 6 13.91 18.24 12.10 13.58 19.18 12.22 13.42 15.74 12.31 13.58 14.59 11.89 14.42 16.84 11.91 15.75 16.65 12.66 2 0 25.01-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN.B 7 12.40 16.08 13.10 12.37 17.06 13.31 10.38 14.69 12.54 9.90 15.53 11.77 11.41 15.10 13.59 10.70 15.63 14.85 2 0 25.28-999 ?-999 ?-999 ? O2 PO4 B 349 mARG.B 8 10.04 13.41 12.52 10.49 12.85 13.22 7.72 13.42 11.94 7.34 13.34 13.11 9.07 12.89 11.56 9.04 11.38 11.53 2 0 25.12-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL^B 9 7.00 13.93 10.95 7.42 13.83 10.05 4.52 13.85 10.60 4.55 13.32 9.49 5.72 14.59 11.17 5.73 15.99 10.52 3 0 22.19-999 ?-999 ?-999 ? O3 PO4 B 349 mALA^B 10 3.45 13.84 11.40 3.63 14.18 12.32 1.29 14.64 11.05 1.35 15.36 12.04 2.16 13.37 10.97 1.64 12.29 11.89 2 0 22.11-999 ?-999 ?-999 ? O3 PO4 B 349 mILE^B 11 0.53 14.93 9.99 0.61 14.28 9.24 -1.78 15.69 10.19 -2.30 14.87 9.42 -0.33 16.11 9.98 -0.22 16.88 8.66 3 0 18.85-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU^B 12 -2.41 16.22 11.24 -1.83 16.80 11.82 -4.53 16.81 10.45 -4.40 18.03 10.46 -3.82 15.96 11.50 -4.23 16.40 12.91 3 0 19.37-999 ?-999 ?-999 ? C5 PG4 A 350 mLEU.B 13 -5.24 16.17 9.53 -5.31 15.18 9.66 -7.22 16.35 8.02 -7.57 16.39 6.84 -5.84 16.89 8.42 -4.86 16.87 7.22 3 0 17.68-999 ?-999 ?-999 ? O3 PO4 B 349 mHIS.B 14 -8.00 15.89 9.01 -7.59 15.94 9.91 -10.25 16.37 8.09 -10.46 17.45 8.64 -9.35 15.35 8.75 -10.07 14.89 10.03 3 0 20.13-999 ?-999 ?-999 ? O3 PO4 B 349 mGLU.B 15 -10.79 16.01 6.92 -10.53 15.09 6.63 -11.00 18.10 5.47 -11.65 18.83 4.74 -11.68 16.89 6.12 -12.88 17.37 6.94 2 0 18.98-999 ?-999 ?-999 ? O3 PO4 B 349 mGLY.B 16 -9.70 18.31 5.71 -9.27 17.63 6.31 -8.13 19.15 3.91 -7.65 20.11 3.31 -8.99 19.43 5.14-999.99-999.99-999.99 1 0 15.34-999 ?-999 ?-999 ? O3 PO4 B 349 mTHR.B 17 -7.90 17.89 3.55 -8.34 17.19 4.11 -7.71 18.14 1.11 -7.06 18.81 0.32 -7.05 17.62 2.38 -6.68 16.13 2.21 2 0 15.92-999 ?-999 ?-999 ? O3 PO4 B 349 mTHR.B 18 -8.98 17.80 0.91 -9.35 17.21 1.63 -10.90 19.22 0.13 -11.62 19.69 -0.75 -9.76 18.26 -0.25 -10.37 17.08 -1.04 2 0 16.40-999 ?-999 ?-999 ? O3 PO4 B 349 mGLY.B 19 -11.06 19.50 1.42 -10.40 19.04 2.02 -11.57 21.81 2.00 -10.62 22.17 1.29 -12.10 20.39 1.89-999.99-999.99-999.99 1 0 15.74-999 ?-999 ?-999 ? O3 PO4 B 349 mTHR.B 20 -12.19 22.59 2.88 -12.91 22.13 3.39 -11.10 24.33 4.42 -10.52 25.40 4.53 -11.82 24.00 3.10 -13.10 24.88 3.04 2 0 12.97-999 ?-999 ?-999 ? O3 PO4 B 349 mILE.B 21 -11.13 23.43 5.40 -11.59 22.58 5.15 -9.04 23.33 6.95 -8.48 23.62 8.02 -10.53 23.69 6.74 -11.35 23.00 7.86 3 0 12.92-999 ?-999 ?-999 ? O1 PO4 B 349 mGLY~B 22 -8.40 22.73 5.93 -8.96 22.59 5.12 -5.92 23.25 5.46 -4.84 22.78 5.10 -6.99 22.32 6.03-999.99-999.99-999.99 1 0 12.30-999 ?-999 ?-999 ? O3 PO4 B 349 mLYS~B 23 -6.20 24.56 5.38 -7.10 24.81 5.74 -3.83 25.39 5.38 -2.86 25.46 4.65 -5.24 25.51 4.80 -5.72 26.96 4.96 2 0 8.48-999 ?-999 ?-999 ? O3 PO4 B 349 mTHR~B 24 -3.74 25.21 6.68 -4.62 25.17 7.15 -1.75 23.80 6.94 -0.62 23.84 6.50 -2.45 25.09 7.36 -2.64 25.16 8.91 2 0 9.63-999 ?-999 ?-999 ? O1 PO4 B 349 mGLY~B 25 -2.46 22.68 7.03 -3.38 22.81 7.39 -1.43 21.34 5.21 -0.34 20.85 4.93 -1.91 21.39 6.65-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU~B 26 -2.22 21.86 4.28 -3.09 22.23 4.63 -0.63 22.81 2.64 0.19 22.57 1.76 -1.81 21.88 2.87 -2.97 22.29 1.98 3 0 11.06-999 ?-999 ?-999 ? O3 PO4 B 349 mALA~B 27 -0.56 23.90 3.39 -1.31 24.03 4.04 1.85 24.09 3.69 2.87 24.17 3.01 0.57 24.81 3.25 0.35 26.08 4.04 2 0 8.75-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU~B 28 1.78 23.38 4.81 0.89 23.43 5.27 3.33 21.53 4.27 4.51 21.34 3.99 2.92 22.60 5.29 2.61 21.96 6.65 3 0 12.15-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU~B 29 2.35 20.81 3.73 1.44 21.02 4.08 3.26 20.44 1.46 4.08 19.82 0.80 2.63 19.81 2.70 1.35 19.07 2.30 3 0 14.04-999 ?-999 ?-999 ? O3 PO4 B 349 mARG~B 30 2.87 21.67 1.14 2.20 22.07 1.76 4.81 22.93 0.22 5.62 22.97 -0.70 3.41 22.36 -0.03 2.43 23.45 -0.51 2 0 12.12-999 ?-999 ?-999 ? O3 PO4 B 349 mTYR~B 31 5.10 23.37 1.44 4.41 23.21 2.14 7.35 23.46 2.71 8.53 23.77 2.65 6.37 24.04 1.68 6.08 25.50 2.02 3 0 12.47-999 ?-999 ?-999 ? O3 PO4 B 349 mSER~B 32 6.91 22.63 3.65 5.94 22.38 3.56 8.90 21.18 4.24 8.61 20.18 3.58 7.81 22.14 4.70 7.00 21.47 5.80 2 0 15.13-999 ?-999 ?-999 ? O2 PO4 B 349 mGLU.B 33 10.15 21.47 4.61 10.23 22.34 5.10 11.39 19.47 5.34 12.27 18.63 5.24 11.28 20.60 4.31 12.61 21.39 4.29 2 0 18.46-999 ?-999 ?-999 ? O2 PO4 B 349 mALA.B 34 10.51 19.46 6.34 9.86 20.22 6.33 10.13 17.08 6.76 9.43 17.05 5.76 10.52 18.42 7.36 9.55 18.78 8.48 2 0 20.14-999 ?-999 ?-999 ? O2 PO4 B 349 mPRO.B 35 10.60 15.98 7.35 11.22 16.11 8.13 8.76 14.33 7.27 8.53 13.80 8.36 10.20 14.67 6.84 11.23 13.72 7.45 3 0 22.77-999 ?-999 ?-999 ? O3 PO4 B 349 mILE^B 36 7.80 14.66 6.41 8.12 15.11 5.58 6.09 12.95 6.25 6.09 12.66 5.05 6.39 14.38 6.70 5.47 15.40 6.01 3 0 21.10-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL^B 37 5.86 12.07 7.23 5.84 12.49 8.14 4.18 10.19 6.89 3.90 9.05 6.52 5.64 10.63 7.00 6.36 9.77 8.09 3 0 24.26-999 ?-999 ?-999 ? O3 PO4 B 349 mALA^B 38 3.25 11.06 7.25 3.60 11.92 7.61 0.94 11.97 7.14 1.27 12.96 7.79 1.83 10.74 7.10 1.38 9.74 8.17 2 0 23.19-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL^B 39 -0.15 11.88 6.40 -0.17 11.04 5.85 -2.43 12.08 6.90 -2.76 11.01 6.40 -1.23 12.85 6.36 -1.52 13.34 4.94 3 0 20.59-999 ?-999 ?-999 ? O3 PO4 B 349 mILE^B 40 -3.07 12.63 7.93 -2.71 13.52 8.21 -5.49 12.60 8.15 -5.79 13.74 8.53 -4.18 11.96 8.58 -4.02 12.01 10.12 3 0 22.09-999 ?-999 ?-999 ? O3 PO4 B 349 mASP.B 41 -6.26 11.87 7.34 -5.86 10.99 7.09 -8.43 11.12 6.51 -8.18 10.45 5.51 -7.56 12.34 6.87 -7.40 13.29 5.68 2 0 21.79-999 ?-999 ?-999 ? O3 PO4 B 349 mARG.B 42 -9.44 10.86 7.34 -9.49 11.51 8.10 -11.18 9.78 5.85 -11.61 8.74 5.37 -10.39 9.75 7.17 -11.34 9.67 8.36 2 0 25.05-999 ?-999 ?-999 ? O3 PO4 B 349 mASN.B 43 -11.39 10.97 5.30 -11.05 11.74 5.85 -11.17 10.79 2.81 -11.69 10.56 1.72 -12.05 11.14 4.02 -12.52 12.59 3.86 2 0 23.86-999 ?-999 ?-999 ? O3 PO4 B 349 mCYH.B 44 -9.85 10.74 2.99 -9.58 10.87 3.95 -7.93 9.35 2.06 -6.98 9.23 1.28 -8.90 10.53 1.89 -8.10 11.82 1.70 2 0 23.23-999 ?-999 ?-999 ? O3 PO4 B 349 mALA.B 45 -8.17 8.49 3.03 -9.01 8.67 3.54 -6.97 6.54 2.05 -7.88 6.11 1.35 -7.26 7.38 3.30 -7.82 6.50 4.42 2 0 25.97-999 ?-999 ?-999 ? O3 PO4 B 349 mGLY.B 46 -5.68 6.32 1.77 -5.05 6.75 2.43 -5.18 6.28 -0.72 -4.73 5.71 -1.71 -5.25 5.55 0.62-999.99-999.99-999.99 1 0 27.45-999 ?-999 ?-999 ? O3 PO4 B 349 mGLN.B 47 -5.60 7.55 -0.76 -5.93 7.90 0.11 -4.22 9.00 -2.27 -3.35 9.08 -1.38 -5.58 8.32 -2.01 -6.72 9.33 -2.03 2 0 24.98-999 ?-999 ?-999 ? O3 PO4 B 349 mSER~B 48 -4.04 9.45 -3.51 -4.82 9.28 -4.11 -2.88 11.62 -3.57 -3.79 12.34 -4.00 -2.83 10.14 -3.94 -2.66 10.01 -5.45 2 0 23.36-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU~B 49 -1.92 12.07 -2.77 -1.27 11.38 -2.47 -1.80 14.40 -3.61 -2.53 15.38 -3.68 -1.86 13.48 -2.38 -0.63 13.71 -1.48 3 0 19.77-999 ?-999 ?-999 ? O3 PO4 B 349 mARG~B 50 -0.94 14.06 -4.57 -0.42 13.22 -4.37 -2.08 14.99 -6.59 -2.45 16.10 -6.98 -0.78 14.85 -5.80 0.29 14.23 -6.72 2 0 19.51-999 ?-999 ?-999 ? O3 PO4 B 349 mGLU~B 51 -2.77 13.88 -6.83 -2.39 13.05 -6.43 -5.11 14.75 -7.01 -5.75 15.52 -7.71 -3.99 13.93 -7.63 -4.50 12.52 -7.96 2 0 21.09-999 ?-999 ?-999 ? O3 PO4 B 349 mILE~B 52 -5.29 14.64 -5.70 -4.62 14.05 -5.24 -6.10 16.77 -4.54 -7.03 17.54 -4.34 -6.39 15.33 -5.02 -6.97 14.44 -3.89 3 0 19.12-999 ?-999 ?-999 ? O3 PO4 B 349 mTHR~B 53 -4.81 17.12 -4.39 -4.17 16.38 -4.59 -3.63 19.27 -5.06 -3.71 20.49 -5.08 -4.39 18.47 -3.98 -3.43 18.41 -2.78 2 0 15.52-999 ?-999 ?-999 ? O3 PO4 B 349 mGLY~B 54 -2.88 18.58 -5.91 -2.94 17.59 -5.81 -0.65 19.60 -6.37 0.12 20.28 -7.04 -2.04 19.25 -6.91-999.99-999.99-999.99 1 0 16.02-999 ?-999 ?-999 ? O3 PO4 B 349 mILE.B 55 -0.33 19.16 -5.15 -1.07 18.65 -4.70 1.90 18.25 -5.00 1.54 17.07 -4.88 0.98 19.38 -4.54 0.89 19.37 -2.99 3 0 15.18-999 ?-999 ?-999 ? O3 PO4 B 349 mTYR.B 56 3.09 18.59 -5.49 3.28 19.57 -5.48 4.89 16.97 -4.92 6.07 17.29 -4.75 4.03 17.58 -6.01 4.88 18.15 -7.13 3 0 18.24-999 ?-999 ?-999 ? O3 PO4 B 349 mARG.B 57 4.26 16.06 -4.19 3.32 15.87 -4.47 4.11 14.16 -2.74 2.88 14.15 -2.86 4.89 15.40 -3.07 4.88 16.35 -1.88 2 0 19.49-999 ?-999 ?-999 ? O3 PO4 B 349 mTYR.B 58 4.82 13.11 -2.35 5.81 13.21 -2.39 4.24 11.81 -0.39 5.32 11.97 0.20 4.15 11.91 -1.90 4.70 10.64 -2.53 3 0 22.22-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL.B 59 3.07 11.61 0.22 2.29 11.68 -0.39 1.73 10.38 1.72 0.68 10.69 1.14 2.94 11.31 1.64 2.68 12.54 2.53 3 0 22.20-999 ?-999 ?-999 ? O3 PO4 B 349 mPRO.B 60 1.88 9.21 2.37 2.78 8.98 2.74 -0.41 9.05 3.29 -0.10 9.76 4.26 0.69 8.37 2.49 1.18 7.11 3.24 3 0 24.69-999 ?-999 ?-999 ? O3 PO4 B 349 mILE^B 61 -1.65 8.89 2.85 -1.72 8.38 2.00 -3.40 8.24 4.33 -3.70 7.21 3.74 -2.80 9.42 3.58 -3.85 10.05 2.65 3 0 23.51-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL^B 62 -3.56 8.40 5.64 -3.29 9.30 5.98 -5.35 7.79 7.24 -5.58 8.99 7.41 -4.09 7.34 6.50 -3.02 6.84 7.50 3 0 26.03-999 ?-999 ?-999 ? O3 PO4 B 349 mLYS.B 63 -6.14 6.83 7.68 -5.78 5.91 7.54 -7.40 7.79 9.67 -8.38 8.43 10.06 -7.44 7.13 8.29 -8.27 5.84 8.38 2 0 27.04-999 ?-999 ?-999 ? O3 PO4 B 349 mSER~B 64 -6.30 7.64 10.40 -5.55 7.16 9.94 -4.82 8.13 12.31 -3.89 7.57 11.70 -6.23 8.13 11.77 -7.10 7.24 12.68 2 0 25.34-999 ?-999 ?-999 ? C5 PG4 A 350 mVAL~B 65 -4.67 8.73 13.49 -5.52 9.12 13.86 -2.87 7.41 14.44 -1.67 7.15 14.31 -3.39 8.81 14.19 -3.49 9.59 15.53 3 0 24.33-999 ?-999 ?-999 ? C5 PG4 A 350 mGLU~B 66 -3.77 6.50 14.80 -4.70 6.85 14.88 -2.80 4.47 13.79 -1.77 3.78 13.86 -3.41 5.10 15.05 -4.65 4.32 15.49 2 0 27.48-999 ?-999 ?-999 ? C5 PG4 A 350 mALA~B 67 -3.43 4.71 12.63 -4.25 5.28 12.73 -1.63 4.88 10.93 -0.81 4.30 10.21 -2.95 4.19 11.35 -4.03 4.34 10.26 2 0 29.63-999 ?-999 ?-999 ? C5 PG4 A 350 mALA~B 68 -1.44 6.11 11.40 -2.22 6.48 11.91 1.00 6.28 11.94 2.13 6.42 11.49 -0.20 6.85 11.17 -0.38 8.31 11.56 2 0 27.80-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU~B 69 0.76 5.63 13.07 -0.21 5.54 13.29 2.78 4.17 13.18 3.97 4.12 13.48 1.84 5.10 13.92 1.27 4.37 15.16 3 0 29.41-999 ?-999 ?-999 ? C5 PG4 A 350 mGLU~B 70 2.24 3.46 12.19 1.26 3.63 12.09 4.20 3.22 10.70 5.22 2.58 10.44 2.99 2.54 11.34 2.04 2.02 10.26 2 0 32.30-999 ?-999 ?-999 ? O3 PO4 B 349 mTYR~B 71 4.09 4.53 10.45 3.20 4.91 10.73 6.08 5.99 10.83 6.97 6.75 10.44 5.14 5.34 9.83 4.51 6.38 8.90 3 0 29.71-999 ?-999 ?-999 ? O3 PO4 B 349 mLYS~B 72 5.87 5.69 12.11 5.08 5.09 12.25 6.86 7.70 13.30 7.99 8.17 13.38 6.69 6.18 13.22 8.07 5.50 13.18 2 0 30.51-999 ?-999 ?-999 ? O3 PO4 B 349 mPRO.B 73 5.74 8.46 13.28 4.87 7.97 13.16 6.23 10.27 14.86 5.86 9.57 15.80 5.87 9.91 13.42 4.47 10.44 13.07 3 0 27.13-999 ?-999 ?-999 ? O3 PO4 B 349 mGLN.B 74 6.96 11.37 15.00 7.17 11.83 14.15 6.59 13.05 16.77 6.57 13.33 17.98 7.40 11.84 16.30 8.89 12.17 16.22 2 0 26.02-999 ?-999 ?-999 ? O4 PG4 A 350 mVAL^B 75 5.94 13.74 15.83 6.03 13.36 14.91 3.84 14.97 15.35 3.81 14.68 14.16 5.16 14.94 16.13 5.94 16.21 15.73 3 0 22.45-999 ?-999 ?-999 ? O4 PG4 A 350 mLEU^B 76 2.76 15.31 16.04 2.90 15.43 17.02 1.29 16.98 15.26 1.31 17.67 16.28 1.47 15.48 15.38 0.32 14.89 16.19 3 0 20.19-999 ?-999 ?-999 ? C5 PG4 A 350 mVAL^B 77 1.12 17.46 14.03 1.15 16.76 13.31 -0.53 19.08 13.34 -1.01 18.46 12.37 0.92 18.88 13.75 1.84 19.38 12.61 3 0 18.13-999 ?-999 ?-999 ? C5 PG4 A 350 mILE^B 78 -1.24 19.95 14.07 -0.73 20.36 14.83 -2.67 21.09 12.44 -2.20 22.23 12.38 -2.63 20.26 13.75 -3.37 20.99 14.93 3 0 15.37-999 ?-999 ?-999 ? C5 PG4 A 350 mGLY.B 79 -3.22 20.49 11.40 -3.56 19.56 11.59 -4.74 21.50 9.70 -4.98 21.82 8.55 -3.33 21.12 10.10-999.99-999.99-999.99 1 0 14.35-999 ?-999 ?-999 ? O1 PO4 B 349 mILE.B 80 -5.68 21.45 10.65 -5.33 21.14 11.54 -7.59 22.75 11.49 -7.06 22.79 12.59 -7.07 21.83 10.41 -8.04 20.62 10.30 3 0 14.38-999 ?-999 ?-999 ? O1 PO4 B 349 mALA.B 81 -8.62 23.51 11.15 -8.95 23.38 10.21 -10.69 24.57 11.75 -11.04 24.79 10.59 -9.22 24.44 12.09 -8.53 25.77 12.01 2 0 11.57-999 ?-999 ?-999 ? C4 PG4 A 350 mPRO.B 82 -11.57 24.44 12.77 -11.18 24.26 13.67 -13.34 26.01 12.15 -12.66 26.92 12.66 -12.99 24.57 12.47 -13.64 24.17 13.80 3 0 11.15-999 ?-999 ?-999 ? C3 PG4 A 350 mLYS.B 83 -14.34 26.24 11.30 -14.73 25.41 10.89 -15.23 28.18 12.35 -16.26 27.77 12.89 -14.80 27.60 11.01 -15.95 27.63 10.01 2 0 10.85-999 ?-999 ?-999 ? C3 PG4 A 350 mGLY.B 84 -14.40 29.07 12.90 -13.61 29.25 12.31 -15.20 28.88 15.31 -16.22 29.28 15.88 -14.58 29.73 14.21-999.99-999.99-999.99 1 0 7.18-999 ?-999 ?-999 ? C3 PG4 A 350 mGLY.B 85 -14.58 27.74 15.64 -13.71 27.60 15.17 -14.29 26.16 17.67 -14.45 24.96 17.95 -15.17 26.80 16.60-999.99-999.99-999.99 1 0 7.55-999 ?-999 ?-999 ? C3 PG4 A 350 mGLY.B 86 -13.40 26.95 18.27 -13.40 27.88 17.92 -11.80 25.15 19.08 -10.96 25.06 18.17 -12.50 26.48 19.35-999.99-999.99-999.99 1 0 6.11-999 ?-999 ?-999 ? C4 PG4 A 350 mILE.B 87 -12.13 24.13 19.87 -12.78 24.38 20.58 -12.77 21.85 19.49 -13.53 21.63 20.42 -11.59 22.78 19.69 -10.80 22.28 20.95 3 0 8.79-999 ?-999 ?-999 ? C5 PG4 A 350 mPRO.B 88 -12.97 21.32 18.26 -12.35 21.62 17.54 -13.91 19.13 18.96 -12.78 18.72 19.25 -14.08 20.37 18.09 -14.00 20.02 16.60 3 0 12.26-999 ?-999 ?-999 ? C5 PG4 A 350 mASP.B 89 -15.03 18.53 19.36 -15.86 18.95 18.99 -14.30 16.16 19.69 -13.75 15.36 20.45 -15.02 17.38 20.25 -16.46 17.00 20.64 2 0 14.72-999 ?-999 ?-999 ? C5 PG4 A 350 mASP~B 90 -14.29 16.00 18.36 -14.75 16.73 17.86 -12.10 14.91 17.66 -11.45 13.91 17.36 -13.64 14.83 17.74 -14.26 14.51 16.36 2 0 17.21-999 ?-999 ?-999 ? C5 PG4 A 350 mTYR~B 91 -11.53 16.08 17.94 -12.19 16.81 18.16 -9.37 15.57 19.08 -8.31 14.98 18.90 -10.07 16.26 17.91 -9.69 17.75 17.97 3 0 15.30-999 ?-999 ?-999 ? C5 PG4 A 350 mTRP~B 92 -9.96 15.66 20.27 -10.85 16.11 20.24 -8.85 13.69 21.43 -7.76 13.40 21.91 -9.36 15.13 21.51 -10.33 15.26 22.70 3 0 15.73-999 ?-999 ?-999 ? C5 PG4 A 350 mILE~B 93 -9.64 12.80 20.85 -10.51 13.18 20.52 -7.91 11.31 19.95 -6.99 10.59 20.38 -9.24 11.40 20.70 -10.32 10.56 19.98 3 0 19.51-999 ?-999 ?-999 ? C5 PG4 A 350 mGLU~B 94 -7.82 12.03 18.83 -8.64 12.56 18.62 -5.41 12.62 18.72 -4.30 12.09 18.64 -6.61 12.02 17.99 -6.87 12.76 16.67 2 0 19.56-999 ?-999 ?-999 ? C5 PG4 A 350 mLEU~B 95 -5.65 13.70 19.45 -6.60 14.01 19.42 -4.09 13.43 21.32 -2.88 13.20 21.44 -4.61 14.36 20.22 -5.12 15.67 20.83 3 0 17.34-999 ?-999 ?-999 ? C5 PG4 A 350 mLYS~B 96 -5.01 12.88 22.10 -5.95 13.14 21.87 -3.92 10.72 22.72 -2.98 10.27 23.38 -4.65 11.97 23.20 -5.89 11.58 24.00 2 0 19.48-999 ?-999 ?-999 ? C5 PG4 A 350 mTHR~B 97 -4.34 10.18 21.58 -5.12 10.64 21.18 -2.24 9.27 20.62 -1.37 8.42 20.82 -3.70 9.00 20.99 -4.47 8.52 19.73 2 0 22.64-999 ?-999 ?-999 ? C5 PG4 A 350 mALA~B 98 -1.98 10.46 20.07 -2.79 11.03 19.90 0.21 10.97 21.03 1.34 10.48 21.08 -0.63 10.86 19.74 -0.63 12.19 18.99 2 0 22.03-999 ?-999 ?-999 ? C5 PG4 A 350 mLEU~B 99 -0.37 11.58 22.06 -1.30 11.89 21.90 0.70 10.45 24.00 1.84 10.28 24.46 0.34 11.77 23.32 -0.43 12.69 24.27 3 0 21.43-999 ?-999 ?-999 ? O4 PG4 A 350 mGLN~B 100 -0.25 9.52 24.05 -1.13 9.81 23.67 1.02 7.39 23.82 1.63 6.48 24.37 0.01 8.20 24.62 -1.28 7.38 24.79 2 0 24.63-999 ?-999 ?-999 ? C5 PG4 A 350 mALA~B 101 1.19 7.70 22.53 0.58 8.42 22.21 3.62 7.65 21.83 4.52 7.25 21.11 2.20 7.05 21.69 1.76 7.10 20.23 2 0 26.51-999 ?-999 ?-999 ? C5 PG4 A 350 mGLY.B 102 3.82 8.61 22.74 3.00 8.84 23.27 5.45 10.35 21.95 6.62 10.67 21.75 5.13 9.24 22.93-999.99-999.99-999.99 1 0 25.81-999 ?-999 ?-999 ? O4 PG4 A 350 mMETB 103 4.43 10.95 21.34 3.53 10.62 21.62 4.48 13.39 20.98 3.85 13.54 22.04 4.64 12.00 20.36 3.63 11.88 19.22 2 0 23.45-999 ?-999 ?-999 ? O4 PG4 A 350 mSER^B 104 5.06 14.38 20.31 5.61 14.08 19.53 3.76 16.34 19.87 3.28 15.69 18.93 4.91 15.78 20.69 6.20 16.57 20.46 2 0 20.50-999 ?-999 ?-999 ? O4 PG4 A 350 mLEU^B 105 3.31 17.53 20.23 3.82 17.95 20.98 2.43 19.60 19.15 2.92 20.39 19.95 2.15 18.16 19.57 0.95 18.13 20.52 3 0 17.24-999 ?-999 ?-999 ? O4 PG4 A 350 mVAL^B 106 2.12 19.92 17.90 1.80 19.16 17.34 0.85 21.81 17.12 0.12 21.25 16.30 2.26 21.28 17.40 3.19 21.39 16.19 3 0 15.76-999 ?-999 ?-999 ? O4 PG4 A 350 mASN^B 107 0.51 22.89 17.83 1.25 23.24 18.40 -0.76 24.98 17.32 -0.22 25.84 17.99 -0.80 23.52 17.80 -1.39 23.50 19.22 2 0 12.27-999 ?-999 ?-999 ? O4 PG4 A 350 mGLY.B 108 -1.37 25.24 16.16 -1.77 24.44 15.72 -2.76 27.29 15.90 -2.93 28.45 15.53 -1.45 26.58 15.61-999.99-999.99-999.99 1 0 11.44-999 ?-999 ?-999 ? C5 PG4 A 350 mLEU.B 109 -3.69 26.61 16.55 -3.42 25.68 16.81 -4.87 28.25 17.90 -3.88 28.27 18.64 -4.99 27.18 16.84 -5.94 26.10 17.35 3 0 8.14-999 ?-999 ?-999 ? C5 PG4 A 350 mHIS.B 110 -5.87 29.13 17.97 -6.59 28.99 17.29 -5.97 29.64 20.39 -5.39 30.21 21.31 -5.90 30.20 18.97 -7.09 31.16 18.76 3 0 5.11-999 ?-999 ?-999 ? C5 PG4 A 350 mTHR.B 111 -6.72 28.55 20.57 -7.15 28.20 19.73 -5.60 27.18 22.28 -5.19 26.24 21.58 -6.89 27.93 21.89 -8.08 26.95 21.89 2 0 -3.96-999 ?-999 ?-999 ? C5 PG4 A 350s mPRO.B 112 -4.97 27.58 23.40 -5.40 28.34 23.89 -3.97 25.54 24.47 -4.89 25.38 25.28 -3.73 26.92 23.84 -3.17 27.89 24.86 3 0 6.15-999 ?-999 ?-999 ? O4 PG4 A 350 mLEU.B 113 -3.14 24.56 24.09 -2.43 24.87 23.46 -2.18 22.68 25.52 -2.31 21.58 26.06 -3.27 23.19 24.55 -3.30 22.27 23.33 3 0 9.55-999 ?-999 ?-999 ? O4 PG4 A 350 mALA.B 114 -1.14 23.48 25.74 -1.20 24.36 25.27 -0.32 22.96 28.08 0.38 22.24 28.78 -0.01 23.09 26.59 1.16 24.05 26.40 2 0 11.41-999 ?-999 ?-999 ? C8 PG4 A 350 mASN.B 115 -1.34 23.66 28.56 -1.82 24.21 27.87 -3.09 23.02 30.25 -3.77 23.42 31.20 -1.71 23.62 29.98 -1.59 25.02 30.59 2 0 11.18-999 ?-999 ?-999 ? C8 PG4 A 350 mILE~B 116 -3.49 22.05 29.43 -2.87 21.87 28.67 -4.35 20.05 30.40 -3.63 19.23 29.85 -4.73 21.34 29.66 -5.47 21.06 28.34 3 0 12.15-999 ?-999 ?-999 ? O4 PG4 A 350 mPRO~B 117 -4.81 19.90 31.66 -5.40 20.63 31.99 -4.64 17.38 31.79 -3.80 16.50 31.95 -4.45 18.72 32.48 -5.40 18.82 33.67 3 0 15.78-999 ?-999 ?-999 ? C6 PG4 A 350 mASP~B 118 -5.72 17.24 31.03 -6.27 18.07 30.97 -5.01 15.61 29.29 -4.88 14.44 28.94 -6.04 15.99 30.35 -7.43 16.06 29.70 2 0 16.76-999 ?-999 ?-999 ? C6 PG4 A 350 mLEU~B 119 -4.30 16.62 28.76 -4.58 17.52 29.10 -1.88 16.33 28.50 -1.10 15.43 28.21 -3.23 16.41 27.79 -3.23 17.51 26.72 3 0 16.32-999 ?-999 ?-999 ? O4 PG4 A 350 mASN~B 120 -1.61 17.24 29.44 -2.31 17.94 29.55 -0.09 15.83 30.88 1.07 15.43 30.99 -0.35 17.16 30.23 -0.30 18.23 31.33 2 0 17.33-999 ?-999 ?-999 ? C8 PG4 A 350 mALA~B 121 -1.15 15.17 31.35 -2.02 15.64 31.19 -0.52 12.79 31.08 0.21 11.89 31.51 -1.03 13.88 32.02 -2.37 13.48 32.61 2 0 20.62-999 ?-999 ?-999 ? O4 PG4 A 350 mLEU.B 122 -0.88 12.89 29.80 -1.45 13.69 29.61 0.84 12.24 28.11 1.39 11.40 27.40 -0.49 11.92 28.79 -1.58 11.83 27.72 3 0 21.54-999 ?-999 ?-999 ? O4 PG4 A 350 mLEU.B 123 1.35 13.45 28.32 0.79 14.02 28.92 3.82 13.20 28.36 4.14 13.43 29.54 2.61 13.90 27.72 2.74 15.42 27.88 3 0 20.84-999 ?-999 ?-999 ? C8 PG4 A 350 mGLN.B 124 4.49 12.37 27.58 4.14 12.33 26.64 6.89 12.42 28.18 7.04 13.41 27.47 5.62 11.58 28.05 5.87 10.43 27.08 2 0 24.27-999 ?-999 ?-999 ? C8 PG4 A 350 mPRO.B 125 7.81 12.01 29.08 7.60 11.17 29.57 9.81 13.02 27.99 9.90 12.11 27.15 9.04 12.80 29.29 9.85 11.97 30.28 3 0 25.26-999 ?-999 ?-999 ? C8 PG4 A 350 mGLY.B 126 10.32 14.23 27.82 10.18 14.86 28.58 10.12 15.20 25.54 10.60 15.90 24.67 11.03 14.60 26.60-999.99-999.99-999.99 1 0 24.84-999 ?-999 ?-999 ? C8 PG4 A 350 mGLN.B 127 8.82 14.92 25.62 8.56 14.34 26.39 7.31 16.80 25.07 7.24 17.11 26.25 7.88 15.45 24.63 6.74 14.46 24.36 2 0 22.10-999 ?-999 ?-999 ? C8 PG4 A 350 mLEU.B 128 6.88 17.57 24.08 6.90 17.14 23.18 5.12 19.22 23.52 4.79 18.54 22.54 6.42 18.93 24.29 7.57 19.85 23.83 3 0 18.51-999 ?-999 ?-999 ? C8 PG4 A 350 mILE^B 129 4.35 20.19 24.02 4.67 20.53 24.90 3.47 22.19 23.01 3.64 23.01 23.93 3.17 20.72 23.32 1.86 20.60 24.15 3 0 15.15-999 ?-999 ?-999 ? C8 PG4 A 350 mTRP^B 130 3.55 22.51 21.71 3.40 21.74 21.10 2.59 24.64 20.74 2.01 24.30 19.69 3.84 23.88 21.25 4.95 23.84 20.19 3 0 13.69-999 ?-999 ?-999 ? C8 PG4 A 350 mASP^B 131 2.22 25.68 21.49 2.77 25.79 22.32 1.78 27.72 20.38 2.27 28.70 20.96 1.13 26.58 21.14 0.40 27.07 22.40 2 0 10.11-999 ?-999 ?-999 ? C8 PG4 A 350 mVAL.B 132 1.79 27.55 19.06 1.32 26.72 18.77 1.93 29.90 18.29 2.73 30.83 18.24 2.43 28.48 18.14 2.21 28.01 16.67 3 0 11.61-999 ?-999 ?-999 ? C8 PG4 A 350 mARG.B 133 0.62 30.08 18.51 0.08 29.24 18.57 0.39 32.18 19.94 -0.03 33.32 20.09 0.06 31.42 18.65 -1.45 31.42 18.36 2 0 8.82-999 ?-999 ?-999 ? C8 PG4 A 350 mLYS.B 134 1.14 31.59 20.87 1.43 30.66 20.64 2.29 33.56 21.80 3.22 33.52 21.00 1.49 32.28 22.12 2.27 31.36 23.06 2 0 7.06-999 ?-999 ?-999 ? O5 PG4 B 350 mGLU.B 135 1.92 34.67 22.42 1.17 34.54 23.07 4.03 35.97 22.54 4.38 35.47 23.60 2.55 35.96 22.15 1.79 37.06 22.91 2 0 -5.22-999 ?-999 ?-999 ? O5 PG4 B 350s mPRO.B 136 4.90 36.53 21.68 4.54 36.86 20.81 6.47 37.45 23.38 5.66 38.34 23.68 6.30 36.61 22.11 6.99 37.30 20.93 3 0 -5.28-999 ?-999 ?-999 ? O1 PG4 B 350s mALA.B 137 7.52 37.16 24.13 8.09 36.42 23.77 8.50 39.22 25.11 9.12 39.44 24.06 7.80 37.88 25.36 8.67 37.02 26.26 2 0 4.02-999 ?-999 ?-999 ? O1 PG4 B 350 mASN.B 138 8.40 40.09 26.11 7.81 39.78 26.84 8.79 42.29 24.96 9.69 42.90 24.38 9.10 41.38 26.13 10.62 41.15 26.22 2 0 -4.24-999 ?-999 ?-999 ? C1 PG4 B 350s mLEU.B 139 7.52 42.40 24.61 6.89 41.82 25.13 6.95 44.68 24.13 6.63 44.85 25.31 7.11 43.29 23.55 5.82 42.83 22.92 3 0 -4.21-999 ?-999 ?-999 ? O1 PG4 B 350s mASP.B 140 7.21 45.69 23.30 7.52 45.41 22.39 6.24 47.73 22.60 5.85 47.04 21.65 7.05 47.08 23.71 8.40 47.76 23.89 2 0 6.16-999 ?-999 ?-999 ? C2 PG4 B 350 mVAL.B 141 5.97 49.03 22.72 6.30 49.44 23.57 6.26 50.08 20.59 7.43 50.36 20.87 5.25 49.75 21.69 4.53 50.99 22.28 3 0 8.96-999 ?-999 ?-999 ? C2 PG4 B 350 mALA.B 142 5.83 50.01 19.33 4.87 49.73 19.23 6.91 51.81 18.04 6.02 52.59 18.40 6.73 50.30 18.21 6.20 49.71 16.95 2 0 11.87-999 ?-999 ?-999 ? C2 PG4 B 350 mSER.B 143 8.06 52.20 17.49 8.66 51.45 17.22 8.85 53.96 15.89 9.45 55.02 15.68 8.40 53.62 17.31 9.52 53.99 18.29 2 0 15.19-999 ?-999 ?-999 ? C2 PG4 B 350 mGLY~B 144 8.57 53.09 14.92 8.03 52.30 15.22 10.53 53.13 13.35 11.08 53.64 12.36 9.02 53.30 13.55-999.99-999.99-999.99 1 0 17.74-999 ?-999 ?-999 ? C2 PG4 B 350 mALA~B 145 11.19 52.40 14.25 10.59 52.00 14.94 13.18 51.47 13.01 14.35 51.60 12.70 12.65 52.19 14.23 13.11 51.44 15.47 2 0 17.91-999 ?-999 ?-999 ? C2 PG4 B 350 mALA~B 146 12.32 50.71 12.33 11.39 50.69 12.71 13.03 50.86 9.95 13.73 50.44 9.05 12.70 49.96 11.14 11.60 48.99 10.76 2 0 18.95-999 ?-999 ?-999 ? O1 PG4 B 350 mARG~B 147 12.53 52.11 9.95 11.98 52.32 10.75 14.27 53.35 8.73 14.72 53.83 7.69 12.79 53.05 8.87 12.07 54.38 9.14 2 0 22.34-999 ?-999 ?-999 ? O1 PG4 B 350 mTHR~B 148 14.99 53.12 9.82 14.43 52.80 10.58 17.28 52.21 9.28 18.49 52.38 9.10 16.43 53.30 9.96 16.77 53.19 11.46 2 0 23.30-999 ?-999 ?-999 ? O1 PG4 B 350 mLEU~B 149 16.66 51.07 8.95 15.67 51.09 9.08 17.82 50.10 6.98 17.11 50.74 6.20 17.38 49.93 8.43 16.58 48.64 8.60 3 0 23.24-999 ?-999 ?-999 ? O1 PG4 B 350 mPRO.B 150 19.00 49.55 6.64 19.44 49.04 7.37 18.95 48.80 4.26 18.98 49.12 3.08 19.58 49.69 5.30 21.04 49.27 5.52 3 0 25.80-999 ?-999 ?-999 ? O2 PO4 B 349 mCYH.B 151 18.40 47.68 4.69 18.45 47.57 5.68 16.45 47.19 3.23 15.81 48.09 3.75 17.77 46.72 3.80 17.49 45.45 4.59 2 0 22.52-999 ?-999 ?-999 ? O2 PO4 B 349 mARG^B 152 16.07 46.59 2.12 16.77 46.00 1.70 13.78 45.97 2.45 14.18 44.93 3.00 14.72 46.79 1.57 14.62 46.36 0.11 2 0 20.10-999 ?-999 ?-999 ? O2 PO4 B 349 mARG^B 153 12.56 46.46 2.60 12.40 47.32 2.11 10.26 45.77 2.57 9.59 46.78 2.37 11.54 45.81 3.40 11.35 46.54 4.72 2 0 17.02-999 ?-999 ?-999 ? O2 PO4 B 349 mVAL^B 154 9.97 44.57 2.06 10.60 43.85 2.36 7.77 43.54 1.87 8.00 42.42 2.35 8.87 44.32 1.16 9.33 43.49 -0.06 3 0 14.14-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU^B 155 6.60 44.17 1.95 6.60 45.08 1.55 4.41 43.21 1.47 4.08 44.04 0.61 5.43 43.58 2.55 4.77 44.58 3.50 3 0 11.27-999 ?-999 ?-999 ? O2 PO4 B 349 mTHR^B 156 3.91 41.98 1.52 4.35 41.37 2.18 1.56 42.01 1.37 1.44 41.87 2.59 2.82 41.58 0.66 2.81 40.06 0.36 2 0 8.48-999 ?-999 ?-999 ? O2 PO4 B 349 mVAL^B 157 0.65 42.61 0.60 0.95 42.71 -0.35 -1.67 42.43 0.17 -1.31 41.97 -0.91 -0.64 43.07 1.09 -0.73 44.63 1.15 3 0 8.15-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY^B 158 -2.94 42.35 0.58 -3.14 42.75 1.47 -5.33 42.27 -0.35 -5.76 43.05 0.51 -3.93 41.69 -0.28-999.99-999.99-999.99 1 0 6.78-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR.B 159 -6.05 41.86 -1.40 -5.54 41.27 -2.02 -8.40 41.39 -0.75 -9.59 41.69 -0.67 -7.46 42.26 -1.59 -7.89 42.20 -3.07 2 0 8.94-999 ?-999 ?-999 ? O4 PO4 B 349 mASP.B 160 -7.86 40.33 -0.13 -6.89 40.21 -0.32 -7.58 38.56 1.45 -6.37 38.71 1.25 -8.62 39.43 0.73 -9.63 38.59 -0.09 2 0 7.15-999 ?-999 ?-999 ? O4 PO4 B 349 mMETB 161 -8.06 37.67 2.31 -9.06 37.73 2.42 -7.23 35.38 2.28 -8.15 35.10 1.50 -7.24 36.71 3.02 -7.81 36.51 4.41 2 0 4.82-999 ?-999 ?-999 ? O4 PO4 B 349 mALA.B 162 -6.19 34.59 2.55 -5.54 34.98 3.20 -5.99 33.34 0.43 -6.73 32.61 -0.21 -6.01 33.27 1.94 -7.10 32.30 2.42 2 0 -3.27-999 ?-999 ?-999 ? O1 PO4 B 349s mILE.B 163 -5.15 34.22 -0.14 -4.61 34.74 0.52 -3.65 34.17 -2.17 -3.45 34.26 -3.39 -5.04 34.38 -1.60 -5.58 35.75 -2.08 3 0 -3.91-999 ?-999 ?-999 ? O4 PO4 B 349s mGLY~B 164 -2.68 33.85 -1.32 -2.98 33.78 -0.37 -0.28 34.67 -1.33 0.80 34.73 -1.91 -1.30 33.64 -1.77-999.99-999.99-999.99 1 0 -3.62-999 ?-999 ?-999 ? O3 PO4 B 349s mLYS~B 165 -0.59 35.49 -0.33 -1.52 35.36 0.03 1.66 35.83 0.64 2.73 36.31 0.31 0.37 36.49 0.17 -0.23 37.34 1.30 2 0 -3.67-999 ?-999 ?-999 ? O2 PO4 B 349s mMETB 166 1.54 34.71 1.36 0.60 34.42 1.52 3.48 33.36 0.71 4.71 33.44 0.66 2.71 33.98 1.86 2.33 32.88 2.85 2 0 -3.83-999 ?-999 ?-999 ? O2 PO4 B 349s mSER~B 167 2.75 32.72 -0.19 1.77 32.67 0.02 4.18 33.18 -2.16 5.30 32.88 -2.58 3.34 32.15 -1.39 2.25 31.58 -2.30 2 0 6.40-999 ?-999 ?-999 ? O2 PO4 B 349 mTHR~B 168 3.62 34.38 -2.33 2.70 34.45 -1.94 5.55 35.96 -2.31 6.58 36.19 -2.94 4.28 35.49 -3.02 3.30 36.66 -3.15 2 0 7.94-999 ?-999 ?-999 ? O2 PO4 B 349 mSER~B 169 5.47 36.10 -0.99 4.57 35.89 -0.60 7.74 35.47 -0.33 8.90 35.82 -0.47 6.64 36.52 -0.21 6.30 36.72 1.27 2 0 8.49-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU~B 170 7.36 34.20 -0.29 6.37 34.06 -0.17 8.94 33.05 -1.80 10.15 32.94 -1.93 8.31 33.11 -0.41 7.64 31.76 -0.09 3 0 9.91-999 ?-999 ?-999 ? O2 PO4 B 349 mGLU~B 171 8.11 33.10 -2.84 7.14 33.13 -2.60 9.55 34.28 -4.44 10.57 34.14 -5.09 8.63 33.09 -4.21 7.50 33.11 -5.25 2 0 11.96-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU~B 172 9.18 35.46 -3.92 8.30 35.44 -3.45 11.35 36.49 -3.31 12.37 36.99 -3.77 10.03 36.66 -4.05 9.32 37.94 -3.58 3 0 13.19-999 ?-999 ?-999 ? O2 PO4 B 349 mHIS~B 173 11.32 35.79 -2.19 10.40 35.49 -1.93 13.44 34.51 -2.15 14.68 34.68 -2.16 12.52 35.48 -1.41 12.13 34.92 -0.02 3 0 14.19-999 ?-999 ?-999 ? O2 PO4 B 349 mTRP~B 174 12.86 33.47 -2.74 11.87 33.42 -2.62 14.28 33.13 -4.74 15.41 32.78 -5.09 13.65 32.50 -3.49 12.84 31.25 -3.82 3 0 16.04-999 ?-999 ?-999 ? O2 PO4 B 349 mALA~B 175 13.57 34.06 -5.38 12.68 34.24 -4.98 15.26 35.67 -6.22 16.25 35.70 -6.93 14.10 34.75 -6.58 13.02 35.55 -7.27 2 0 17.77-999 ?-999 ?-999 ? O2 PO4 B 349 mALA~B 176 15.12 36.41 -5.12 14.24 36.33 -4.67 17.46 36.47 -4.28 18.59 36.90 -4.53 16.22 37.28 -4.66 15.77 38.11 -3.49 2 0 18.99-999 ?-999 ?-999 ? O2 PO4 B 349 mLYS~B 177 17.25 35.31 -3.66 16.28 35.11 -3.49 19.07 33.85 -4.50 20.31 33.75 -4.55 18.35 34.41 -3.27 17.84 33.24 -2.41 2 0 20.27-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU~B 178 18.27 33.47 -5.49 17.30 33.61 -5.31 19.68 33.87 -7.45 20.68 33.48 -8.08 18.79 32.89 -6.72 17.63 32.43 -7.64 3 0 22.00-999 ?-999 ?-999 ? O2 PO4 B 349 mARG~B 179 19.33 35.15 -7.35 18.53 35.32 -6.78 21.22 36.81 -7.24 21.83 37.77 -7.69 20.07 36.20 -8.03 19.10 37.24 -8.58 2 0 23.76-999 ?-999 ?-999 ? O2 PO4 B 349 mGLY.B 180 21.52 36.23 -6.07 20.89 35.52 -5.78 22.53 37.60 -4.17 23.52 38.02 -3.58 22.69 36.63 -5.30-999.99-999.99-999.99 1 0 25.14-999 ?-999 ?-999 ? O2 PO4 B 349 mTRP.B 181 21.30 37.97 -3.88 20.59 37.61 -4.48 20.96 38.06 -1.46 20.54 36.90 -1.44 21.03 38.85 -2.76 19.72 39.62 -2.95 3 0 23.16-999 ?-999 ?-999 ? O2 PO4 B 349 mARG.B 182 21.40 38.69 -0.37 21.84 39.57 -0.55 19.78 38.44 1.32 19.47 39.58 1.66 21.23 38.12 0.96 22.19 38.74 1.95 2 0 22.61-999 ?-999 ?-999 ? O2 PO4 B 349 mSER^B 183 18.92 37.43 1.23 19.36 36.56 1.00 16.96 36.78 2.63 17.46 35.69 2.94 17.47 37.56 1.42 16.76 37.04 0.15 2 0 18.79-999 ?-999 ?-999 ? O2 PO4 B 349 mLYS^B 184 16.00 37.37 3.35 15.76 38.29 3.05 13.84 36.82 4.42 13.31 37.91 4.19 15.36 36.70 4.47 15.82 37.24 5.82 2 0 16.61-999 ?-999 ?-999 ? O2 PO4 B 349 mPHE^B 185 13.16 35.69 4.64 13.75 34.89 4.75 11.34 35.71 6.21 11.97 35.04 7.02 11.71 35.63 4.72 11.19 34.33 4.10 3 0 12.91-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU^B 186 10.34 36.53 6.55 9.94 37.01 5.77 8.42 36.30 8.09 7.55 36.85 7.42 9.87 36.70 7.95 10.06 38.15 8.40 3 0 12.25-999 ?-999 ?-999 ? O2 PO4 B 349 mALA.B 187 8.17 35.33 8.95 8.98 35.02 9.45 6.04 35.60 10.13 6.57 36.04 11.14 6.84 34.76 9.15 6.94 33.32 9.66 2 0 10.09-999 ?-999 ?-999 ? O2 PO4 B 349 mTHR.B 188 4.76 35.78 9.82 4.47 35.29 9.00 2.50 35.89 10.96 1.57 36.53 11.49 3.85 36.60 10.61 3.53 37.87 9.83 2 0 9.46-999 ?-999 ?-999 ? O2 PO4 B 349 mGLY~B 189 2.40 34.58 10.69 3.22 34.20 10.25 1.66 32.41 11.48 2.84 32.06 11.35 1.22 33.78 11.00-999.99-999.99-999.99 1 0 8.50-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN~B 190 0.73 31.65 12.05 -0.18 32.06 12.06 1.69 29.35 11.58 2.67 28.65 11.88 1.06 30.31 12.61 -0.14 29.65 13.35 2 0 10.62-999 ?-999 ?-999 ? O1 PO4 B 349 mTHR~B 191 1.13 29.33 10.37 0.33 29.92 10.28 3.09 28.89 8.97 3.98 28.04 8.90 1.66 28.50 9.29 0.84 28.64 8.00 2 0 9.10-999 ?-999 ?-999 ? O2 PO4 B 349 mGLY~B 192 3.31 30.19 8.78 2.50 30.77 8.87 5.62 30.38 9.56 6.75 30.03 9.27 4.63 30.70 8.46-999.99-999.99-999.99 1 0 8.75-999 ?-999 ?-999 ? O2 PO4 B 349 mVAL~B 193 5.19 30.52 10.81 4.24 30.84 10.88 6.35 28.73 12.04 7.46 28.35 12.37 6.05 30.23 11.96 5.43 30.73 13.28 3 0 12.25-999 ?-999 ?-999 ? O2 PO4 B 349 mMETB 194 5.36 27.90 11.73 4.49 28.35 11.55 6.55 26.03 10.59 7.34 25.10 10.78 5.56 26.44 11.67 4.24 25.70 11.48 2 0 13.55-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU~B 195 6.51 26.73 9.46 5.79 27.43 9.42 8.88 26.90 8.73 9.83 26.15 8.54 7.46 26.48 8.38 7.06 27.22 7.10 3 0 12.80-999 ?-999 ?-999 ? O2 PO4 B 349 mGLU~B 196 9.02 28.14 9.20 8.17 28.64 9.33 10.87 28.24 10.85 12.08 28.24 11.06 10.34 28.68 9.51 10.30 30.21 9.44 2 0 14.31-999 ?-999 ?-999 ? O2 PO4 B 349 mGLY~B 197 9.96 27.89 11.76 9.02 27.91 11.43 10.53 28.74 13.99 10.92 28.62 15.15 10.33 27.51 13.12-999.99-999.99-999.99 1 0 16.75-999 ?-999 ?-999 ? O2 PO4 B 349 mASP.B 198 10.27 29.93 13.44 9.96 29.89 12.48 9.59 32.29 13.48 9.11 32.13 12.35 10.41 31.18 14.17 11.89 31.57 14.26 2 0 15.63-999 ?-999 ?-999 ? O1 PG4 B 350 mGLY.B 199 9.45 33.42 14.16 9.92 33.41 15.05 7.66 34.93 14.70 7.89 34.73 15.88 8.71 34.57 13.67-999.99-999.99-999.99 1 0 13.71-999 ?-999 ?-999 ? O1 PG4 B 350 mVAL.B 200 6.52 35.45 14.25 6.48 35.56 13.26 4.05 35.58 14.57 3.79 35.95 13.45 5.44 35.81 15.17 5.56 37.31 15.62 3 0 11.24-999 ?-999 ?-999 ? O1 PG4 B 350 mALA~B 201 3.15 34.94 15.34 3.52 34.61 16.20 1.04 36.05 15.31 0.42 36.12 16.36 1.77 34.76 14.91 1.15 33.57 15.58 2 0 12.18-999 ?-999 ?-999 ? O5 PG4 B 350 mLEU~B 202 1.14 37.06 14.45 1.60 36.81 13.60 -0.85 38.50 15.10 -1.20 39.33 15.94 0.62 38.40 14.73 0.89 39.31 13.54 3 0 11.58-999 ?-999 ?-999 ? O1 PG4 B 350 mASP~B 203 -1.71 37.65 14.54 -1.30 36.97 13.93 -3.55 37.35 16.25 -4.69 37.58 16.67 -3.16 37.76 14.83 -4.02 37.06 13.77 2 0 10.95-999 ?-999 ?-999 ? C4 PG4 A 350 mALA~B 204 -2.62 36.74 16.97 -1.77 36.56 16.46 -2.09 37.34 19.32 -2.09 37.13 20.53 -2.79 36.37 18.37 -2.26 34.97 18.59 2 0 7.59-999 ?-999 ?-999 ? O5 PG4 A 350 mVAL~B 205 -1.44 38.38 18.77 -1.45 38.40 17.77 -1.80 40.44 20.02 -2.71 40.78 19.24 -0.77 39.39 19.60 0.40 40.07 18.86 3 0 7.45-999 ?-999 ?-999 ? O5 PG4 B 350 mARG~B 206 -1.68 40.96 21.25 -0.93 40.57 21.78 -2.38 43.25 20.88 -1.25 43.54 20.47 -2.59 42.00 21.72 -2.34 42.33 23.20 2 0 -7.35-999 ?-999 ?-999 ? C8 PG4 B 350s mVAL~B 207 -3.47 43.99 20.65 -4.29 43.64 21.11 -2.32 46.16 20.14 -1.56 46.56 19.25 -3.46 45.18 19.79 -4.85 45.87 19.79 3 0 10.89-999 ?-999 ?-999 ? C2 PG4 B 350 mASP~B 208 -2.18 46.48 21.41 -2.84 46.00 22.00 0.26 47.06 21.48 1.09 47.95 21.24 -1.17 47.42 21.91 -1.20 47.44 23.46 2 0 8.96-999 ?-999 ?-999 ? C2 PG4 B 350 mPHE~B 209 0.55 45.77 21.41 -0.23 45.16 21.57 2.13 44.74 19.70 3.24 44.28 19.39 1.91 45.30 21.11 2.30 44.24 22.14 3 0 6.84-999 ?-999 ?-999 ? C2 PG4 B 350 mALA~B 210 1.09 44.82 18.87 0.31 45.31 19.24 2.21 44.82 16.65 2.99 44.08 16.06 1.12 44.24 17.53 -0.27 44.37 16.85 2 0 9.44-999 ?-999 ?-999 ? O1 PG4 B 350 mALA~B 211 2.25 46.15 16.55 1.54 46.64 17.07 4.65 46.54 16.30 5.61 46.35 15.53 3.26 46.82 15.74 3.00 48.33 15.70 2 0 11.68-999 ?-999 ?-999 ? O1 PG4 B 350 mGLY~B 212 4.75 46.48 17.62 3.88 46.64 18.08 6.52 44.81 18.05 7.72 44.58 17.98 6.02 46.22 18.32-999.99-999.99-999.99 1 0 9.26-999 ?-999 ?-999 ? O1 PG4 B 350 mALA~B 213 5.59 43.88 17.87 4.65 44.21 17.96 6.57 42.42 16.19 7.49 41.66 15.98 5.93 42.50 17.57 4.67 41.60 17.62 2 0 8.20-999 ?-999 ?-999 ? O1 PG4 B 350 mVAL~B 214 6.05 43.21 15.26 5.28 43.75 15.57 7.93 43.98 13.89 8.91 43.48 13.35 6.59 43.24 13.89 5.59 43.90 12.89 3 0 12.01-999 ?-999 ?-999 ? O1 PG4 B 350 mGLU~B 215 7.96 45.14 14.53 7.09 45.42 14.94 10.34 45.10 15.19 11.44 45.10 14.66 9.19 45.92 14.60 8.96 47.17 15.45 2 0 12.94-999 ?-999 ?-999 ? O1 PG4 B 350 mGLN~B 216 10.07 44.40 16.28 9.12 44.48 16.58 11.71 42.55 16.04 12.92 42.39 16.03 11.07 43.60 16.96 10.44 42.91 18.17 2 0 11.07-999 ?-999 ?-999 ? O1 PG4 B 350 mMETB 217 10.91 41.85 15.27 9.94 42.08 15.37 12.24 41.46 13.24 13.32 40.97 12.88 11.42 40.82 14.36 10.26 40.02 13.76 2 0 12.95-999 ?-999 ?-999 ? O1 PG4 B 350 mVAL~B 218 11.71 42.54 12.68 10.83 42.80 13.08 13.69 43.88 12.03 14.66 43.90 11.27 12.36 43.27 11.59 11.41 44.35 11.02 3 0 16.07-999 ?-999 ?-999 ? O1 PG4 B 350 mMETB 219 13.77 44.39 13.26 12.91 44.35 13.77 16.06 43.83 14.06 17.26 44.08 14.04 15.04 44.93 13.77 14.82 45.76 15.03 2 0 16.23-999 ?-999 ?-999 ? O1 PG4 B 350 mARG~B 220 15.58 42.62 14.33 14.59 42.56 14.29 17.29 41.01 13.48 18.42 40.58 13.68 16.44 41.49 14.66 15.58 40.35 15.25 2 0 15.97-999 ?-999 ?-999 ? O1 PG4 B 350 mTYR~B 221 16.78 41.11 12.26 15.87 41.54 12.24 17.89 41.72 10.07 18.79 41.50 9.27 17.50 40.64 11.06 16.64 39.59 10.33 3 0 19.24-999 ?-999 ?-999 ? O1 PG4 B 350 mGLY~B 222 17.24 42.88 10.13 16.62 42.93 10.91 18.80 44.46 8.79 19.03 44.85 7.64 17.42 43.97 9.17-999.99-999.99-999.99 1 0 20.95-999 ?-999 ?-999 ? O1 PG4 B 350 mLYS~B 223 19.71 44.46 9.75 19.38 44.14 10.64 21.92 43.81 8.83 23.02 44.09 8.35 21.08 44.90 9.51 21.72 45.34 10.82 2 0 23.28-999 ?-999 ?-999 ? O1 PG4 B 350 mASN~B 224 21.42 42.57 8.77 20.49 42.48 9.14 21.76 41.02 6.78 22.37 40.12 6.24 22.16 41.46 8.19 22.11 40.26 9.14 2 0 24.56-999 ?-999 ?-999 ? O1 PG4 B 350 mTYR~B 225 20.76 41.65 6.19 20.36 42.40 6.72 20.14 42.47 3.96 20.06 43.60 4.44 20.31 41.25 4.87 19.00 40.42 5.02 3 0 22.49-999 ?-999 ?-999 ? O2 PO4 B 349 mASP.B 226 20.13 42.21 2.66 20.30 41.25 2.44 18.36 43.45 1.53 17.91 44.54 1.21 19.88 43.24 1.65 20.38 42.79 0.27 2 0 22.72-999 ?-999 ?-999 ? O2 PO4 B 349 mILE^B 227 17.60 42.39 1.74 18.10 41.57 2.00 15.41 41.56 2.59 15.77 40.40 2.80 16.16 42.46 1.61 15.73 42.13 0.15 3 0 19.02-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU^B 228 14.37 42.13 3.21 14.28 43.11 3.01 12.13 41.28 3.38 11.61 42.26 2.85 13.47 41.40 4.09 13.29 42.11 5.44 3 0 16.15-999 ?-999 ?-999 ? O2 PO4 B 349 mHIS^B 229 11.59 40.06 3.37 12.18 39.36 3.78 9.31 39.45 3.95 9.30 38.34 4.47 10.27 39.76 2.80 10.34 38.56 1.85 3 0 12.51-999 ?-999 ?-999 ? O2 PO4 B 349 mILE^B 230 8.51 40.44 4.34 8.62 41.29 3.84 6.24 39.63 4.92 5.56 40.18 4.05 7.56 40.26 5.43 7.28 41.58 6.18 3 0 10.74-999 ?-999 ?-999 ? O2 PO4 B 349 mGLU.B 231 5.91 38.45 5.46 6.59 38.09 6.11 3.47 38.64 5.46 3.37 39.16 6.56 4.68 37.75 5.13 4.56 36.44 5.93 2 0 7.02-999 ?-999 ?-999 ? O2 PO4 B 349 mGLY.B 232 2.59 38.83 4.49 2.82 38.41 3.62 0.32 38.81 5.46 0.34 37.56 5.51 1.39 39.60 4.72-999.99-999.99-999.99 1 0 6.11-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN.B 233 -0.61 39.55 6.06 -0.45 40.53 5.98 -2.94 39.95 6.64 -2.76 41.17 6.61 -1.76 38.99 6.77 -1.48 38.76 8.26 2 0 6.15-999 ?-999 ?-999 ? O1 PO4 B 349 mGLY.B 234 -4.13 39.38 6.56 -4.12 38.39 6.54 -5.56 40.92 5.21 -4.99 40.61 4.18 -5.34 40.16 6.49-999.99-999.99-999.99 1 0 7.16-999 ?-999 ?-999 ? O1 PO4 B 349 mSER.B 235 -6.42 41.94 5.30 -6.83 42.04 6.20 -7.50 44.01 4.68 -8.41 43.87 5.51 -6.73 42.81 4.19 -7.62 42.10 3.16 2 0 8.88-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU.B 236 -7.19 45.19 4.14 -6.43 45.17 3.49 -9.35 46.38 3.90 -10.10 47.31 4.14 -7.93 46.39 4.49 -7.17 47.64 4.03 3 0 12.58-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU.B 237 -9.68 45.35 3.10 -8.94 44.69 2.98 -11.86 44.19 3.23 -13.06 44.11 2.98 -10.98 45.19 2.47 -10.81 44.71 1.03 3 0 12.85-999 ?-999 ?-999 ? O4 PO4 B 349 mHIS.B 238 -11.25 43.45 4.16 -10.27 43.62 4.24 -12.49 43.22 6.20 -11.70 43.85 6.91 -11.96 42.49 4.97 -11.00 41.37 5.34 3 0 12.10-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO.B 239 -13.82 43.13 6.47 -14.33 42.53 5.85 -14.02 43.46 9.03 -14.34 44.17 9.98 -14.45 43.85 7.60 -15.94 43.54 7.42 3 0 15.45-999 ?-999 ?-999 ? O1 PO4 B 349 mGLY.B 240 -13.35 42.33 9.18 -13.18 41.83 8.33 -11.42 41.82 10.72 -10.98 41.47 11.82 -12.92 41.87 10.50-999.99-999.99-999.99 1 0 13.32-999 ?-999 ?-999 ? C2 PG4 A 350 mSER.B 241 -10.66 42.24 9.72 -11.18 42.59 8.94 -8.55 43.48 10.23 -8.97 44.60 9.90 -9.21 42.20 9.74 -8.70 41.91 8.33 2 0 11.87-999 ?-999 ?-999 ? O1 PO4 B 349 mTHR.B 242 -7.49 43.28 11.00 -7.28 42.31 11.13 -5.22 44.25 11.27 -4.55 45.28 11.18 -6.70 44.34 11.61 -6.83 44.24 13.18 2 0 13.55-999 ?-999 ?-999 ? O1 PO4 B 349 mALA~B 243 -4.72 43.03 11.06 -5.41 42.33 10.94 -2.42 43.50 9.99 -1.21 43.60 10.15 -3.27 42.78 11.02 -3.01 41.27 10.91 2 0 11.53-999 ?-999 ?-999 ? O1 PO4 B 349 mTHR~B 244 -3.03 43.99 8.93 -4.02 43.82 8.88 -1.67 46.00 8.51 -0.55 46.36 8.16 -2.27 44.71 7.93 -3.12 45.08 6.69 2 0 11.43-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU~B 245 -2.40 46.69 9.38 -3.28 46.27 9.64 -0.59 47.82 10.68 0.39 48.49 10.34 -1.91 47.97 9.89 -2.99 48.72 10.67 3 0 15.24-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO~B 246 -0.55 46.94 11.72 -1.40 46.49 11.97 1.86 46.19 11.51 3.02 46.49 11.76 0.74 46.73 12.41 0.40 45.73 13.52 3 0 14.97-999 ?-999 ?-999 ? O1 PG4 B 350 mLEU~B 247 1.54 45.39 10.50 0.57 45.16 10.44 3.26 46.11 8.88 4.48 46.20 8.85 2.58 44.92 9.56 2.01 43.96 8.53 3 0 13.08-999 ?-999 ?-999 ? O2 PO4 B 349 mILE~B 248 2.44 47.03 8.37 1.48 46.80 8.48 3.68 49.18 8.70 4.75 49.68 8.40 2.93 48.24 7.72 1.76 49.01 7.06 3 0 15.29-999 ?-999 ?-999 ? O2 PO4 B 349 mARG~B 249 3.09 49.42 9.86 2.23 48.93 10.00 4.94 49.72 11.45 5.97 50.40 11.57 3.68 50.32 10.84 2.66 50.65 11.93 2 0 17.64-999 ?-999 ?-999 ? O1 PG4 B 350 mGLY~B 250 4.88 48.46 11.84 3.99 48.02 11.69 7.22 47.63 11.50 8.36 47.85 11.89 6.04 47.81 12.44-999.99-999.99-999.99 1 0 14.99-999 ?-999 ?-999 ? O1 PG4 B 350 mSER~B 251 6.96 47.28 10.24 5.98 47.23 10.02 8.50 48.21 8.51 9.57 48.13 7.92 8.02 47.00 9.27 7.57 45.93 8.28 2 0 16.85-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN~B 252 7.74 49.30 8.49 6.89 49.21 9.02 8.57 50.12 6.35 9.69 50.41 5.93 8.13 50.52 7.76 9.25 51.25 8.51 2 0 19.25-999 ?-999 ?-999 ? O2 PO4 B 349 mPRO.B 253 7.68 49.48 5.59 6.74 49.43 5.96 8.64 49.91 3.31 8.19 51.06 3.28 8.11 48.90 4.32 6.84 48.22 3.78 3 0 17.26-999 ?-999 ?-999 ? O2 PO4 B 349 mTHR.B 254 9.59 49.46 2.49 9.88 48.53 2.69 9.30 50.09 0.11 9.15 51.01 -0.69 10.14 50.29 1.40 11.63 50.01 1.17 2 0 19.52-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN^B 255 8.76 48.89 -0.08 9.02 48.23 0.63 6.77 47.63 -0.78 6.94 46.83 0.14 7.88 48.58 -1.22 8.63 47.90 -2.38 2 0 17.28-999 ?-999 ?-999 ? O2 PO4 B 349 mLEU^B 256 5.63 47.73 -1.47 5.63 48.46 -2.14 4.24 46.08 -2.53 4.47 46.60 -3.62 4.50 46.85 -1.24 3.24 47.65 -0.90 3 0 14.03-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL^B 257 3.79 44.84 -2.39 3.78 44.52 -1.45 1.92 43.62 -3.20 1.64 43.04 -2.14 3.36 44.02 -3.53 4.25 42.77 -3.72 3 0 11.90-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU^B 258 1.00 44.00 -4.08 1.36 44.47 -4.88 -0.80 42.37 -4.47 -0.59 42.15 -5.64 -0.41 43.72 -3.86 -1.27 44.85 -4.46 3 0 10.35-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL^B 259 -1.36 41.48 -3.65 -1.47 41.79 -2.71 -3.31 40.22 -4.35 -4.05 40.87 -3.61 -1.79 40.17 -4.12 -1.39 39.06 -3.13 3 0 7.59-999 ?-999 ?-999 ? O4 PO4 B 349 mHIS^B 260 -3.77 39.55 -5.40 -3.07 39.07 -5.93 -5.54 38.30 -6.57 -4.78 37.90 -7.44 -5.18 39.52 -5.74 -5.53 40.81 -6.47 3 0 8.75-999 ?-999 ?-999 ? O4 PO4 B 349 mARG^B 261 -6.68 37.70 -6.27 -7.17 38.09 -5.49 -7.97 37.08 -8.23 -8.96 37.78 -8.04 -7.17 36.56 -7.05 -8.03 35.60 -6.21 2 0 9.69-999 ?-999 ?-999 ? O4 PO4 B 349 mALA.B 262 -7.51 36.75 -9.43 -6.69 36.18 -9.42 -9.64 36.84 -10.65 -10.03 35.70 -10.36 -8.15 37.18 -10.66 -7.46 36.53 -11.87 2 0 13.43-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY.B 263 -10.46 37.85 -10.92 -10.00 38.73 -11.06 -12.70 37.83 -9.73 -13.92 37.91 -9.78 -11.92 37.68 -11.02-999.99-999.99-999.99 1 0 15.67-999 ?-999 ?-999 ? O4 PO4 B 349 mGLN.B 264 -12.03 37.88 -8.58 -11.04 37.82 -8.66 -13.28 39.43 -7.17 -12.51 40.38 -7.30 -12.77 38.01 -7.33 -11.90 37.63 -6.15 2 0 13.57-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR.B 265 -14.58 39.56 -6.90 -15.07 38.69 -6.81 -15.75 41.17 -5.36 -16.11 42.30 -5.07 -15.22 40.87 -6.76 -16.38 41.02 -7.79 2 0 15.90-999 ?-999 ?-999 ? O4 PO4 B 349 mHIS.B 266 -15.77 40.17 -4.48 -15.41 39.31 -4.82 -15.47 39.56 -2.13 -14.81 38.57 -2.48 -16.30 40.35 -3.13 -17.76 39.88 -3.06 3 0 15.09-999 ?-999 ?-999 ? O4 PO4 B 349 mASN.B 267 -15.49 40.01 -0.88 -16.02 40.85 -0.75 -15.32 37.89 0.28 -16.50 37.63 0.03 -14.80 39.34 0.21 -15.10 40.08 1.51 2 0 12.66-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY.B 268 -14.43 36.95 0.56 -13.50 37.28 0.71 -15.68 35.21 1.84 -16.73 34.58 1.69 -14.82 35.55 0.64-999.99-999.99-999.99 1 0 11.97-999 ?-999 ?-999 ? O4 PO4 B 349 mASN.B 269 -15.23 35.61 3.03 -14.36 36.09 3.00 -17.28 36.16 4.36 -18.25 35.68 4.92 -16.00 35.35 4.24 -15.16 35.63 5.50 2 0 12.80-999 ?-999 ?-999 ? O1 PO4 B 349 mASN.B 270 -17.25 37.40 3.85 -16.38 37.62 3.41 -18.75 38.83 2.51 -18.44 39.96 2.13 -18.38 38.34 3.93 -17.98 39.50 4.84 2 0 15.72-999 ?-999 ?-999 ? O1 PO4 B 349 mPRO.B 271 -19.44 37.98 1.72 -19.72 37.14 2.19 -20.49 39.52 -0.05 -20.55 39.87 -1.22 -19.75 38.23 0.30 -20.62 37.04 -0.09 3 0 17.17-999 ?-999 ?-999 ? O4 PO4 B 349 mHIS.B 272 -21.05 40.20 0.94 -20.95 39.78 1.84 -20.77 42.63 0.50 -21.13 43.63 -0.10 -21.75 41.47 0.71 -22.68 41.79 1.89 3 0 19.87-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL.B 273 -19.52 42.46 0.96 -19.37 41.56 1.37 -17.76 43.43 -0.44 -17.08 42.46 -0.71 -18.50 43.50 0.88 -17.45 43.32 2.00 3 0 17.67-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO.B 274 -17.90 44.46 -1.28 -18.50 45.21 -1.01 -15.62 44.59 -2.42 -15.12 45.13 -1.41 -17.14 44.37 -2.53 -17.73 45.50 -3.37 3 0 17.41-999 ?-999 ?-999 ? O4 PO4 B 349 mILE.B 275 -14.92 44.16 -3.46 -15.45 43.61 -4.10 -13.50 45.60 -4.64 -13.92 45.43 -5.79 -13.52 44.46 -3.64 -12.70 43.29 -4.24 3 0 14.99-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO.B 276 -13.03 46.79 -4.24 -12.72 46.87 -3.29 -12.07 47.54 -6.44 -11.26 46.59 -6.38 -13.02 47.84 -5.26 -12.50 49.07 -4.49 3 0 17.53-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO~B 277 -12.16 48.33 -7.52 -12.89 49.02 -7.51 -9.80 48.29 -8.06 -9.63 49.03 -7.09 -11.21 48.13 -8.61 -11.54 49.27 -9.57 3 0 18.40-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU~B 278 -8.82 47.63 -8.67 -9.11 47.14 -9.49 -6.78 49.01 -8.02 -6.05 49.20 -7.05 -7.45 47.64 -8.17 -6.55 46.67 -8.96 3 0 16.39-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO~B 279 -7.03 49.97 -8.95 -7.60 49.70 -9.73 -6.90 51.93 -7.41 -6.11 52.60 -6.76 -6.47 51.31 -8.74 -7.04 52.12 -9.92 3 0 19.41-999 ?-999 ?-999 ? O4 PO4 B 349 mGLU~B 280 -8.15 51.69 -7.01 -8.70 51.16 -7.66 -8.00 51.46 -4.54 -7.72 52.08 -3.52 -8.65 52.18 -5.71 -10.19 52.08 -5.61 2 0 19.30-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL~B 281 -7.78 50.15 -4.68 -8.08 49.78 -5.56 -5.68 49.84 -3.49 -5.16 49.95 -2.38 -7.14 49.37 -3.63 -7.22 47.83 -3.91 3 0 15.63-999 ?-999 ?-999 ? O4 PO4 B 349 mILE~B 282 -5.01 50.11 -4.61 -5.54 49.93 -5.44 -3.53 51.96 -3.84 -2.65 52.15 -2.99 -3.62 50.62 -4.58 -3.05 50.76 -6.00 3 0 16.57-999 ?-999 ?-999 ? O4 PO4 B 349 mARG~B 283 -4.45 52.87 -4.14 -5.08 52.58 -4.86 -4.74 53.99 -1.95 -4.06 54.61 -1.13 -4.51 54.17 -3.47 -5.62 55.01 -4.09 2 0 19.64-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU~B 284 -5.67 53.12 -1.58 -6.17 52.70 -2.33 -4.63 52.42 0.57 -4.22 53.09 1.53 -5.93 52.83 -0.17 -7.00 51.74 -0.03 3 0 17.93-999 ?-999 ?-999 ? O4 PO4 B 349 mTYR~B 285 -3.98 51.36 0.10 -4.41 50.92 -0.69 -1.63 51.99 0.78 -0.95 52.17 1.80 -2.73 50.92 0.75 -2.20 49.61 0.13 3 0 15.69-999 ?-999 ?-999 ? O4 PO4 B 349 mGLU~B 286 -1.48 52.72 -0.32 -2.11 52.50 -1.07 -0.70 54.86 0.63 0.24 55.34 1.29 -0.44 53.75 -0.37 -0.26 54.28 -1.80 2 0 18.76-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR~B 287 -1.96 55.26 0.74 -2.59 54.78 0.13 -2.16 55.86 3.12 -1.71 56.67 3.94 -2.38 56.31 1.67 -3.86 56.72 1.41 2 0 21.07-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL~B 288 -2.48 54.59 3.42 -2.88 54.08 2.65 -0.76 53.92 5.03 -0.31 54.31 6.11 -2.25 54.01 4.75 -2.91 52.60 4.91 3 0 19.04-999 ?-999 ?-999 ? O4 PO4 B 349 mALA~B 289 0.02 53.44 4.07 -0.47 53.20 3.23 2.20 54.62 4.45 3.12 54.69 5.26 1.46 53.29 4.26 2.07 52.48 3.12 2 0 18.75-999 ?-999 ?-999 ? O4 PO4 B 349 mSER~B 290 1.78 55.68 3.75 1.05 55.49 3.10 1.75 57.77 5.09 2.30 58.79 5.53 2.39 57.00 3.93 2.23 57.86 2.68 2 0 21.56-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY~B 291 0.61 57.30 5.58 0.29 56.45 5.15 -0.43 59.42 6.24 -0.26 60.35 7.03 -0.11 58.00 6.65-999.99-999.99-999.99 1 0 17.91-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY~B 292 -0.87 59.60 4.99 -0.96 58.77 4.45 -0.02 61.92 4.51 -0.24 63.12 4.34 -1.18 60.93 4.48-999.99-999.99-999.99 1 0 19.29-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY~B 293 1.21 61.42 4.70 1.21 60.42 4.79 3.26 62.07 6.04 4.34 62.65 6.14 2.42 62.24 4.78-999.99-999.99-999.99 1 0 20.43-999 ?-999 ?-999 ? O4 PO4 A 349 mALA~B 294 2.78 61.30 7.01 1.89 60.88 6.81 4.74 60.23 8.05 5.79 60.43 8.67 3.51 61.12 8.27 2.59 60.51 9.32 2 0 18.02-999 ?-999 ?-999 ? O4 PO4 A 349 mPHE.B 295 4.59 59.27 7.15 3.70 59.24 6.71 6.07 58.66 5.41 5.42 59.45 4.73 5.66 58.36 6.83 5.16 56.93 7.02 3 0 20.67-999 ?-999 ?-999 ? O4 PO4 A 349 mGLY.B 296 7.16 58.07 4.96 7.63 57.49 5.63 6.66 57.62 2.62 5.86 56.75 2.99 7.61 58.29 3.60-999.99-999.99-999.99 1 0 24.39-999 ?-999 ?-999 ? O4 PO4 A 349 mTHR.B 297 6.74 58.04 1.36 7.40 58.77 1.19 6.35 55.98 0.19 7.53 55.69 0.15 5.93 57.44 0.32 6.14 58.18 -1.00 2 0 23.91-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL.B 298 5.37 55.07 0.22 4.46 55.45 0.36 4.75 53.19 -1.14 3.54 53.20 -1.04 5.62 53.65 0.04 5.25 52.84 1.27 3 0 20.33-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO.B 299 5.38 52.83 -2.27 6.38 52.85 -2.26 4.21 50.96 -3.51 4.92 50.10 -2.99 4.60 52.43 -3.42 5.56 52.71 -4.59 3 0 19.39-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL^B 300 3.08 50.71 -4.17 2.53 51.52 -4.36 3.44 49.27 -5.90 3.15 49.99 -6.87 2.68 49.37 -4.57 1.14 49.20 -4.73 3 0 16.37-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL^B 301 4.43 48.39 -5.96 4.50 47.80 -5.15 4.86 47.37 -8.19 5.41 47.38 -9.28 5.31 48.32 -7.12 6.78 47.97 -6.73 3 0 17.70-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY^B 302 3.87 46.54 -7.88 3.51 46.67 -6.95 2.29 44.72 -8.17 2.03 44.79 -6.96 3.38 45.56 -8.81-999.99-999.99-999.99 1 0 15.90-999 ?-999 ?-999 ? O4 PO4 B 349 mILE^B 303 1.67 43.90 -9.00 2.01 43.90 -9.93 0.90 41.61 -8.79 1.32 41.23 -9.88 0.58 43.08 -8.57 -0.72 43.52 -9.32 3 0 13.25-999 ?-999 ?-999 ? O4 PO4 B 349 mALA^B 304 0.74 40.81 -7.74 0.51 41.30 -6.90 -0.53 38.76 -7.98 -1.31 38.65 -7.04 0.88 39.36 -7.81 1.55 38.82 -6.58 2 0 10.89-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU^B 305 -0.84 38.37 -9.21 -0.09 38.45 -9.87 -2.29 36.37 -9.37 -1.56 35.60 -10.00 -2.16 37.88 -9.56 -2.46 38.27 -11.01 3 0 11.44-999 ?-999 ?-999 ? O4 PO4 B 349 mASN^B 306 -3.21 35.95 -8.50 -3.70 36.67 -8.02 -4.44 34.10 -9.37 -5.62 34.48 -9.35 -3.45 34.53 -8.29 -3.96 34.28 -6.86 2 0 9.88-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR.B 307 -3.93 33.32 -10.34 -2.96 33.12 -10.21 -4.85 31.30 -11.46 -5.26 30.73 -12.46 -4.70 32.82 -11.47 -4.00 33.16 -12.81 2 0 13.23-999 ?-999 ?-999 ? O3 PO4 B 349 mALA.B 308 -4.57 30.64 -10.34 -4.37 31.24 -9.56 -5.81 28.47 -10.80 -5.74 27.36 -11.35 -4.57 29.17 -10.27 -4.28 28.71 -8.84 2 0 12.57-999 ?-999 ?-999 ? O3 PO4 B 349 mHIS.B 309 -6.95 29.13 -10.66 -6.85 30.02 -10.21 -8.46 28.70 -12.64 -9.44 28.17 -13.16 -8.23 28.60 -11.12 -9.36 29.32 -10.38 3 0 14.57-999 ?-999 ?-999 ? O3 PO4 B 349 mLEU.B 310 -7.56 29.39 -13.35 -6.79 29.71 -12.80 -6.79 28.77 -15.63 -5.80 28.25 -15.13 -7.70 29.64 -14.78 -7.34 31.10 -15.08 3 0 17.47-999 ?-999 ?-999 ? O3 PO4 B 349 mASP~B 311 -7.14 28.60 -16.91 -8.04 28.97 -17.14 -5.10 28.90 -18.17 -5.21 30.09 -17.85 -6.25 27.91 -17.86 -7.01 27.41 -19.12 2 0 20.40-999 ?-999 ?-999 ? O3 PO4 B 349 mGLU~B 312 -4.02 28.42 -18.76 -4.11 27.45 -19.01 -3.11 30.47 -19.89 -2.57 31.56 -19.66 -2.83 29.26 -19.01 -1.69 28.43 -19.66 2 0 20.89-999 ?-999 ?-999 ? O3 PO4 B 349 mTYR~B 313 -3.95 30.27 -20.89 -4.29 29.33 -20.93 -5.12 32.42 -21.14 -4.90 33.61 -21.39 -4.33 31.32 -21.84 -5.17 30.71 -22.96 3 0 23.53-999 ?-999 ?-999 ? O3 PO4 B 349 mALA~B 314 -6.04 32.02 -20.27 -6.12 31.03 -20.18 -6.00 33.67 -18.46 -6.21 34.86 -18.19 -6.84 32.96 -19.51 -8.02 32.23 -18.85 2 0 21.52-999 ?-999 ?-999 ? O3 PO4 B 349 mALA~B 315 -5.05 32.94 -17.86 -5.03 31.99 -18.17 -3.35 34.63 -17.43 -3.21 35.68 -16.82 -4.15 33.50 -16.84 -3.20 32.43 -16.31 2 0 18.50-999 ?-999 ?-999 ? O3 PO4 B 349 mLYS~B 316 -2.81 34.40 -18.63 -2.99 33.48 -18.99 -2.90 36.61 -19.71 -2.46 37.74 -19.55 -2.04 35.41 -19.34 -1.33 34.79 -20.55 2 0 20.91-999 ?-999 ?-999 ? O4 PO4 B 349 mGLU~B 317 -4.13 36.38 -20.17 -4.35 35.41 -20.30 -5.34 38.29 -19.17 -5.34 39.52 -19.19 -5.05 37.49 -20.45 -6.37 37.01 -21.05 2 0 22.22-999 ?-999 ?-999 ? O4 PO4 B 349 mALA~B 318 -5.60 37.59 -18.08 -5.58 36.60 -18.21 -4.70 39.15 -16.39 -4.89 40.28 -15.95 -5.89 38.26 -16.81 -6.24 37.24 -15.74 2 0 18.84-999 ?-999 ?-999 ? O4 PO4 B 349 mILE~B 319 -3.49 38.64 -16.55 -3.49 37.70 -16.88 -2.20 40.63 -17.16 -1.93 41.72 -16.67 -2.28 39.39 -16.27 -1.02 38.53 -16.47 3 0 18.30-999 ?-999 ?-999 ? O4 PO4 B 349 mALA~B 320 -2.45 40.45 -18.45 -2.64 39.50 -18.70 -3.47 42.62 -19.04 -3.20 43.81 -19.13 -2.44 41.56 -19.41 -2.68 41.04 -20.84 2 0 21.89-999 ?-999 ?-999 ? O4 PO4 B 349 mHIS~B 321 -4.65 42.17 -18.64 -4.72 41.17 -18.64 -5.39 43.86 -16.98 -5.70 45.03 -16.88 -5.75 43.07 -18.23 -7.03 42.26 -17.98 3 0 21.46-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR~B 322 -4.76 43.20 -16.02 -4.60 42.24 -16.23 -3.31 44.94 -14.99 -3.33 45.97 -14.33 -4.35 43.84 -14.76 -3.79 42.80 -13.78 2 0 18.49-999 ?-999 ?-999 ? O4 PO4 B 349 mILE~B 323 -2.40 44.72 -15.93 -2.48 43.82 -16.36 -2.01 46.92 -16.96 -1.65 48.07 -16.68 -1.38 45.70 -16.28 -0.33 45.07 -17.23 3 0 20.72-999 ?-999 ?-999 ? O4 PO4 B 349 mALA~B 324 -2.94 46.66 -17.87 -3.11 45.69 -18.03 -4.42 48.58 -17.57 -4.33 49.80 -17.56 -3.63 47.74 -18.57 -4.55 47.18 -19.65 2 0 23.69-999 ?-999 ?-999 ? O4 PO4 B 349 mGLU~B 325 -5.16 47.91 -16.69 -5.11 46.91 -16.76 -5.18 49.46 -14.72 -5.53 50.60 -14.45 -5.98 48.62 -15.71 -6.84 47.65 -14.92 2 0 22.05-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR~B 326 -4.09 48.88 -14.20 -3.88 47.99 -14.60 -2.06 50.27 -13.54 -1.60 51.14 -12.81 -3.30 49.51 -13.13 -2.85 48.43 -12.13 2 0 20.47-999 ?-999 ?-999 ? O4 PO4 B 349 mGLY~B 327 -1.50 49.92 -14.69 -2.00 49.21 -15.19 0.96 50.03 -14.45 2.03 50.62 -14.59 -0.28 50.53 -15.18-999.99-999.99-999.99 1 0 22.81-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU.B 328 0.83 48.92 -13.71 -0.08 48.52 -13.72 2.35 46.97 -13.44 1.52 46.25 -14.03 1.94 48.35 -12.94 1.54 48.19 -11.47 3 0 20.13-999 ?-999 ?-999 ? O4 PO4 B 349 mPRO.B 329 3.61 46.57 -13.16 4.18 47.27 -12.73 3.22 44.16 -12.79 2.71 44.38 -11.69 4.09 45.23 -13.45 5.48 45.21 -12.82 3 0 19.32-999 ?-999 ?-999 ? O4 PO4 B 349 mCYH^B 330 3.05 43.02 -13.45 3.56 42.94 -14.31 2.40 40.62 -13.48 2.61 40.46 -14.67 2.17 41.99 -12.90 0.71 42.35 -13.15 2 0 16.73-999 ?-999 ?-999 ? O4 PO4 B 349 mTHR^B 331 2.33 39.63 -12.59 2.25 39.93 -11.64 1.86 37.37 -11.86 1.64 37.85 -10.76 2.36 38.24 -13.00 3.79 37.77 -13.40 2 0 15.76-999 ?-999 ?-999 ? O4 PO4 B 349 mASP~B 332 1.66 36.10 -12.18 1.73 35.91 -13.15 2.77 34.52 -10.86 3.37 33.82 -11.68 1.37 35.07 -11.18 0.44 34.01 -11.76 2 0 13.42-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL~B 333 3.30 34.86 -9.69 2.69 35.39 -9.10 4.89 32.98 -9.08 6.00 32.45 -9.24 4.68 34.48 -9.33 5.23 35.31 -8.13 3 0 13.13-999 ?-999 ?-999 ? O3 PO4 B 349 mVAL~B 334 3.82 32.31 -8.66 3.01 32.88 -8.54 3.87 30.18 -9.77 4.67 29.28 -10.02 3.84 30.88 -8.42 2.59 30.45 -7.60 3 0 11.97-999 ?-999 ?-999 ? O3 PO4 B 349 mARG~B 335 2.99 30.64 -10.65 2.48 31.44 -10.33 3.88 30.35 -13.00 4.28 29.45 -13.76 2.81 30.03 -11.96 1.45 30.47 -12.49 2 0 14.79-999 ?-999 ?-999 ? O3 PO4 B 349 mPHE~B 336 4.32 31.60 -13.05 3.94 32.20 -12.34 6.62 32.54 -13.57 7.47 32.90 -14.39 5.27 32.03 -14.07 4.63 33.11 -14.94 3 0 17.47-999 ?-999 ?-999 ? O3 PO4 B 349 mGLY~B 337 6.84 32.57 -12.26 6.07 32.23 -11.71 7.95 34.47 -11.10 7.10 35.25 -11.52 8.09 33.07 -11.69-999.99-999.99-999.99 1 0 16.94-999 ?-999 ?-999 ? O3 PO4 B 349 mALA~B 338 8.83 34.81 -10.17 9.53 34.12 -9.99 9.63 37.21 -10.01 9.53 38.33 -9.50 8.76 36.08 -9.47 9.09 35.86 -8.00 2 0 15.77-999 ?-999 ?-999 ? O2 PO4 B 349 mASP~B 339 10.47 36.94 -11.02 10.38 36.02 -11.40 10.82 39.31 -11.93 11.39 40.37 -11.67 11.43 37.97 -11.49 12.36 37.42 -12.59 2 0 19.29-999 ?-999 ?-999 ? O2 PO4 B 349 mVAL~B 340 9.67 39.24 -12.59 9.36 38.31 -12.77 8.65 41.38 -11.81 8.80 42.58 -11.93 8.95 40.45 -13.01 7.65 40.06 -13.77 3 0 19.47-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU~B 341 8.27 40.81 -10.67 8.21 39.81 -10.70 9.24 41.93 -8.63 9.30 42.96 -7.95 7.99 41.63 -9.48 6.89 40.99 -8.64 3 0 16.75-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU~B 342 10.24 41.05 -8.68 10.07 40.23 -9.22 12.18 42.51 -8.61 12.67 43.38 -7.91 11.49 41.31 -7.96 12.43 40.10 -7.96 3 0 17.91-999 ?-999 ?-999 ? O2 PO4 B 349 mASP~B 343 12.19 42.55 -9.94 11.80 41.74 -10.39 12.00 44.97 -10.26 12.63 46.00 -10.06 12.73 43.69 -10.67 12.62 43.49 -12.19 2 0 21.40-999 ?-999 ?-999 ? O2 PO4 B 349 mALA~B 344 10.66 44.91 -10.15 10.27 44.01 -10.35 10.24 46.57 -8.37 10.29 47.78 -8.12 9.86 46.08 -9.76 8.38 45.76 -9.84 2 0 20.20-999 ?-999 ?-999 ? O4 PO4 B 349 mVAL~B 345 10.49 45.63 -7.45 10.32 44.70 -7.78 12.34 46.61 -6.16 12.59 47.65 -5.51 10.95 45.95 -6.11 11.08 44.68 -5.22 3 0 18.91-999 ?-999 ?-999 ? O2 PO4 B 349 mMETB 346 13.24 45.98 -6.92 12.87 45.21 -7.44 14.92 47.68 -7.74 15.98 48.28 -7.52 14.63 46.40 -6.99 15.50 45.27 -7.54 2 0 22.04-999 ?-999 ?-999 ? O2 PO4 B 349 mGLN~B 347 14.03 48.12 -8.61 13.22 47.55 -8.73 13.36 50.47 -8.85 13.07 51.42 -9.57 14.30 49.37 -9.31 14.33 49.19 -10.82 2 0 24.64-999 ?-999 ?-999 ? O2 PO4 B 349 mASN.B 348 12.89 50.32 -7.61 13.10 49.44 -7.19 13.21 52.22 -6.31 13.56 53.30 -6.81 12.14 51.36 -6.96 11.22 50.80 -5.88 2 0 23.62-999 ?-999 ?-999 ? O4 PO4 B 349 mLEU.C 3 -34.07 7.33 26.13 -33.78 7.83 26.95 -33.27 6.40 24.05 -32.66 7.40 23.63 -34.51 6.59 24.91 -35.57 7.38 24.15 3 0 17.91-999 ?-999 ?-999 ? O2 PO4 C 349 mPRO.C 4 -32.87 5.13 23.77 -33.46 4.40 24.12 -31.63 5.53 21.59 -32.54 5.30 20.80 -31.64 4.91 22.99 -31.54 3.38 22.89 3 0 21.14-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU.C 5 -30.58 6.31 21.30 -29.94 6.43 22.06 -29.81 5.92 18.98 -29.58 6.25 17.81 -30.39 6.93 19.98 -29.49 8.16 20.08 3 0 21.19-999 ?-999 ?-999 ? O2 PO4 C 349 mASN.C 6 -29.56 4.69 19.45 -29.78 4.58 20.42 -29.98 2.45 18.35 -29.71 1.64 17.46 -29.01 3.61 18.63 -27.75 3.03 19.30 2 0 24.90-999 ?-999 ?-999 ? O2 PO4 C 349 mGLN.C 7 -31.09 2.37 19.09 -31.19 3.10 19.76 -33.31 1.73 18.16 -33.76 2.85 18.32 -32.05 1.27 18.90 -32.44 0.66 20.25 2 0 25.12-999 ?-999 ?-999 ? O2 PO4 C 349 mARG.C 8 -33.87 0.83 17.35 -33.39 -0.04 17.31 -36.27 1.18 17.56 -36.39 0.32 18.44 -35.09 1.14 16.59 -35.30 0.13 15.46 2 0 24.87-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL^C 9 -37.13 2.19 17.39 -36.94 2.75 16.58 -39.63 2.40 17.66 -39.85 2.88 16.55 -38.24 2.44 18.29 -38.07 3.86 18.97 3 0 22.03-999 ?-999 ?-999 ? O4 PO4 C 349 mALA^C 10 -40.57 1.82 18.41 -40.21 1.37 19.22 -42.67 2.58 19.23 -42.38 2.32 20.41 -41.98 1.84 18.07 -42.52 0.45 17.93 2 0 21.86-999 ?-999 ?-999 ? O4 PO4 C 349 mILE^C 11 -43.54 3.52 18.89 -43.66 3.64 17.91 -45.73 3.86 20.02 -46.50 3.92 19.04 -44.27 4.30 19.89 -44.22 5.82 19.57 3 0 18.73-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU^C 12 -46.12 3.42 21.22 -45.39 3.37 21.90 -48.25 4.38 21.55 -47.98 5.20 22.41 -47.50 3.06 21.48 -47.60 2.29 22.79 3 0 18.69-999 ?-999 ?-999 ? C5 PG4 D 350 mLEU.C 13 -49.19 4.59 20.63 -49.39 3.81 20.04 -51.38 5.80 20.22 -51.91 6.67 19.53 -49.87 5.88 20.55 -49.10 6.72 19.52 3 0 17.75-999 ?-999 ?-999 ? O4 PO4 C 349 mHIS.C 14 -52.04 4.77 20.74 -51.46 4.16 21.28 -54.33 5.73 21.03 -54.29 6.06 22.21 -53.47 4.56 20.54 -53.94 3.31 21.29 3 0 18.88-999 ?-999 ?-999 ? C5 PG4 D 350 mGLU.C 15 -55.09 6.34 20.11 -55.01 5.92 19.21 -55.16 8.80 20.69 -55.77 9.81 21.07 -55.94 7.51 20.39 -56.91 7.23 21.55 2 0 19.12-999 ?-999 ?-999 ? O4 PO4 C 349 mGLY.C 16 -53.84 8.77 20.52 -53.49 7.91 20.15 -52.29 10.61 19.70 -51.69 11.67 19.91 -52.98 9.90 20.86-999.99-999.99-999.99 1 0 15.48-999 ?-999 ?-999 ? O4 PO4 C 349 mTHR.C 17 -52.35 10.05 18.50 -52.87 9.20 18.45 -52.42 11.95 16.96 -51.80 12.99 16.70 -51.69 10.68 17.35 -51.61 9.72 16.14 2 0 15.83-999 ?-999 ?-999 ? O4 PO4 C 349 mTHR.C 18 -53.75 11.86 16.94 -54.09 10.95 17.16 -55.57 13.37 17.77 -56.35 14.31 17.64 -54.62 13.00 16.62 -55.46 12.72 15.37 2 0 16.29-999 ?-999 ?-999 ? O4 PO4 C 349 mGLY.C 19 -55.49 12.63 18.88 -54.83 11.89 18.83 -55.58 13.83 21.01 -54.76 14.65 20.58 -56.32 12.91 20.05-999.99-999.99-999.99 1 0 15.83-999 ?-999 ?-999 ? O4 PO4 C 349 mTHR.C 20 -55.86 13.68 22.30 -56.50 12.94 22.49 -54.33 13.86 24.35 -53.66 14.55 25.13 -55.27 14.55 23.34 -56.40 15.22 24.14 2 0 13.05-999 ?-999 ?-999 ? O3 PO4 C 349 mILE.C 21 -54.28 12.53 24.32 -54.81 12.12 23.58 -52.08 11.34 24.87 -51.38 10.70 25.66 -53.50 11.74 25.29 -54.26 10.44 25.68 3 0 12.97-999 ?-999 ?-999 ? O3 PO4 C 349 mGLY~C 22 -51.65 11.73 23.67 -52.30 12.28 23.16 -49.23 12.42 23.14 -48.30 12.35 22.34 -50.31 11.35 23.15-999.99-999.99-999.99 1 0 12.31-999 ?-999 ?-999 ? O3 PO4 C 349 mLYS~C 23 -49.33 13.41 24.04 -50.14 13.33 24.63 -46.90 14.01 24.11 -46.06 14.58 23.41 -48.35 14.50 24.14 -48.59 15.31 25.42 2 0 8.50-999 ?-999 ?-999 ? O4 PO4 C 349 mTHR~C 24 -46.62 12.94 24.85 -47.42 12.57 25.33 -44.80 11.81 23.62 -43.72 12.18 23.15 -45.29 12.37 24.95 -45.26 11.24 26.03 2 0 9.58-999 ?-999 ?-999 ? O3 PO4 C 349 mGLY~C 25 -45.60 10.93 23.01 -46.44 10.74 23.52 -45.03 11.32 20.63 -44.04 11.25 19.90 -45.25 10.31 21.73-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU~C 26 -45.95 12.27 20.50 -46.71 12.18 21.15 -44.59 14.16 19.67 -43.99 14.60 18.68 -45.85 13.33 19.50 -47.09 14.25 19.55 3 0 10.90-999 ?-999 ?-999 ? O4 PO4 C 349 mALA~C 27 -44.20 14.41 20.92 -44.80 14.03 21.63 -41.74 14.38 20.85 -40.77 14.97 20.36 -43.00 15.18 21.21 -42.97 15.63 22.69 2 0 8.54-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU~C 28 -41.76 13.06 21.10 -42.59 12.74 21.55 -40.46 12.20 19.22 -39.35 12.40 18.71 -40.63 12.20 20.73 -40.83 10.77 21.23 3 0 11.90-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU~C 29 -41.56 12.02 18.50 -42.37 11.80 19.05 -41.07 13.51 16.56 -40.43 13.62 15.54 -41.57 12.13 17.03 -42.98 11.89 16.49 3 0 13.74-999 ?-999 ?-999 ? O4 PO4 C 349 mARG~C 30 -41.38 14.58 17.29 -41.94 14.38 18.10 -39.43 16.13 17.22 -38.75 16.79 16.45 -40.92 15.91 16.91 -41.76 16.99 17.61 2 0 11.64-999 ?-999 ?-999 ? O4 PO4 C 349 mTYR~C 31 -38.93 15.55 18.31 -39.55 14.92 18.77 -36.53 14.71 18.82 -35.34 14.99 18.82 -37.56 15.84 18.75 -37.62 16.51 20.13 3 0 11.99-999 ?-999 ?-999 ? O4 PO4 C 349 mSER~C 32 -36.97 13.45 18.89 -37.96 13.34 18.81 -35.13 12.01 17.86 -35.62 11.88 16.73 -36.01 12.35 19.07 -36.73 11.09 19.52 2 0 14.77-999 ?-999 ?-999 ? O2 PO4 C 349 mGLU.C 33 -33.84 11.83 18.11 -33.59 11.99 19.07 -32.82 9.90 16.97 -32.12 9.37 16.10 -32.89 11.43 17.08 -31.50 12.02 17.36 2 0 18.13-999 ?-999 ?-999 ? O2 PO4 C 349 mALA.C 34 -33.56 9.20 17.83 -34.04 9.75 18.50 -34.33 7.31 16.47 -35.21 8.03 15.97 -33.62 7.75 17.77 -34.37 7.21 18.99 2 0 19.80-999 ?-999 ?-999 ? O2 PO4 C 349 mPRO.C 35 -33.93 6.16 15.91 -33.17 5.69 16.36 -36.02 5.14 14.96 -36.21 3.96 15.22 -34.60 5.68 14.69 -33.64 4.61 14.16 3 0 22.34-999 ?-999 ?-999 ? O4 PO4 C 349 mILE^C 36 -37.01 6.03 14.90 -36.70 6.96 14.68 -38.99 5.05 13.85 -39.24 5.75 12.87 -38.42 5.68 15.13 -39.24 6.90 15.57 3 0 20.64-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL^C 37 -39.20 3.74 13.91 -39.04 3.35 14.82 -41.15 2.71 12.61 -41.63 2.35 11.52 -39.64 2.94 12.76 -38.94 1.54 12.77 3 0 23.79-999 ?-999 ?-999 ? O4 PO4 C 349 mALA^C 38 -41.89 2.88 13.71 -41.38 3.14 14.52 -44.09 3.45 14.77 -43.58 3.66 15.86 -43.34 2.68 13.68 -43.68 1.18 13.78 2 0 22.97-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL^C 39 -45.30 3.87 14.43 -45.52 3.71 13.47 -47.38 3.53 15.44 -47.89 3.06 14.43 -46.22 4.52 15.35 -46.72 5.91 14.85 3 0 20.53-999 ?-999 ?-999 ? O4 PO4 C 349 mILE^C 40 -47.77 3.20 16.66 -47.26 3.66 17.39 -50.09 3.02 17.32 -50.10 3.64 18.39 -48.85 2.24 16.90 -48.41 1.22 17.97 3 0 22.13-999 ?-999 ?-999 ? O4 PO4 C 349 mASP.C 41 -51.12 3.00 16.48 -50.96 2.47 15.65 -53.50 3.13 15.86 -53.53 3.34 14.65 -52.38 3.70 16.74 -52.23 5.22 16.50 2 0 21.86-999 ?-999 ?-999 ? O4 PO4 C 349 mARG.C 42 -54.42 2.41 16.49 -54.28 2.35 17.48 -56.45 2.80 15.05 -57.02 2.47 14.01 -55.54 1.79 15.78 -56.37 0.94 16.75 2 0 24.18-999 ?-999 ?-999 ? C5 PG4 D 350 mASN.C 43 -56.56 4.01 15.60 -56.04 4.12 16.45 -56.79 5.78 13.79 -57.49 6.54 13.12 -57.40 5.07 15.01 -57.74 6.14 16.07 2 0 23.79-999 ?-999 ?-999 ? O4 PO4 C 349 mCYH.C 44 -55.51 5.54 13.51 -55.07 4.89 14.13 -53.98 5.23 11.53 -53.17 5.70 10.73 -54.82 6.18 12.39 -53.89 7.27 12.93 2 0 23.16-999 ?-999 ?-999 ? O4 PO4 C 349 mALA.C 45 -54.14 3.92 11.69 -54.85 3.67 12.36 -53.35 3.26 9.44 -54.39 3.62 8.89 -53.34 2.95 10.94 -53.83 1.53 11.19 2 0 25.75-999 ?-999 ?-999 ? O4 PO4 C 349 mGLY.C 46 -52.19 3.18 8.80 -51.42 2.94 9.39 -52.19 4.87 6.87 -52.11 5.11 5.67 -52.06 3.43 7.36-999.99-999.99-999.99 1 0 27.31-999 ?-999 ?-999 ? O4 PO4 C 349 mGLN.C 47 -52.37 5.82 7.78 -52.41 5.49 8.72 -51.15 7.94 7.43 -50.17 7.44 8.00 -52.50 7.22 7.40 -53.48 7.94 8.33 2 0 24.99-999 ?-999 ?-999 ? O4 PO4 C 349 mSER~C 48 -51.12 9.11 6.81 -51.98 9.37 6.37 -49.75 10.66 8.12 -50.69 11.30 8.61 -49.92 9.94 6.78 -49.99 10.97 5.65 2 0 23.28-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU~C 49 -48.56 10.54 8.71 -47.91 9.96 8.22 -48.21 12.72 9.74 -48.82 13.48 10.49 -48.25 11.21 9.98 -46.92 10.72 10.55 3 0 19.64-999 ?-999 ?-999 ? O4 PO4 C 349 mARG~C 50 -47.51 13.14 8.69 -47.08 12.40 8.18 -48.76 15.20 8.10 -49.00 16.33 8.54 -47.39 14.55 8.34 -46.48 14.70 7.11 2 0 19.36-999 ?-999 ?-999 ? O4 PO4 C 349 mGLU~C 51 -49.65 14.49 7.40 -49.33 13.59 7.11 -51.85 15.09 8.37 -52.48 16.12 8.64 -50.99 15.02 7.10 -51.70 14.19 6.02 2 0 21.10-999 ?-999 ?-999 ? O4 PO4 C 349 mILE~C 52 -51.85 14.01 9.14 -51.28 13.27 8.81 -52.16 14.90 11.48 -52.98 15.57 12.11 -52.64 13.94 10.37 -52.61 12.51 10.96 3 0 19.27-999 ?-999 ?-999 ? O4 PO4 C 349 mTHR~C 53 -50.85 14.97 11.68 -50.32 14.46 11.00 -49.59 17.06 12.47 -49.55 17.95 13.32 -50.24 15.72 12.79 -49.14 14.86 13.44 2 0 15.62-999 ?-999 ?-999 ? O4 PO4 C 349 mGLY~C 54 -49.05 17.20 11.26 -49.21 16.42 10.66 -46.82 18.23 11.15 -46.01 19.09 10.77 -48.31 18.40 10.87-999.99-999.99-999.99 1 0 15.97-999 ?-999 ?-999 ? O4 PO4 C 349 mILE.C 55 -46.45 17.12 11.82 -47.21 16.52 12.07 -44.39 16.30 10.89 -44.90 15.42 10.21 -45.06 16.82 12.15 -44.93 15.77 13.26 3 0 14.82-999 ?-999 ?-999 ? O4 PO4 C 349 mTYR.C 56 -43.21 16.84 10.62 -42.87 17.47 11.32 -41.48 15.37 9.55 -40.27 15.59 9.64 -42.49 16.52 9.42 -41.84 17.79 8.88 3 0 17.65-999 ?-999 ?-999 ? O4 PO4 C 349 mARG.C 57 -41.99 14.15 9.61 -42.98 14.12 9.69 -41.99 11.82 9.12 -43.20 11.83 9.34 -41.13 12.97 9.56 -40.34 12.69 10.87 2 0 19.14-999 ?-999 ?-999 ? O4 PO4 C 349 mTYR.C 58 -41.36 10.86 8.46 -40.37 11.01 8.36 -41.93 8.52 8.88 -40.83 8.06 9.18 -42.04 9.69 7.93 -41.48 9.28 6.56 3 0 22.06-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL.C 59 -43.08 8.06 9.36 -43.88 8.60 9.09 -44.49 6.19 9.88 -45.54 6.83 9.97 -43.16 6.87 10.20 -43.15 7.16 11.72 3 0 21.96-999 ?-999 ?-999 ? O4 PO4 C 349 mPRO.C 60 -44.45 4.90 9.50 -43.55 4.48 9.41 -46.55 4.08 10.54 -46.01 3.73 11.60 -45.72 4.23 9.25 -45.31 2.87 8.68 3 0 24.45-999 ?-999 ?-999 ? O4 PO4 C 349 mILE^C 61 -47.84 4.40 10.45 -48.11 4.74 9.55 -49.41 2.88 11.37 -49.98 2.60 10.31 -48.77 4.26 11.56 -49.85 5.35 11.53 3 0 23.23-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL^C 62 -49.32 2.01 12.38 -48.83 2.37 13.17 -50.99 0.43 13.35 -51.05 1.16 14.34 -49.89 0.65 12.30 -48.79 -0.47 12.36 3 0 25.88-999 ?-999 ?-999 ? O4 PO4 C 349 mLYS.C 63 -51.84 -0.57 13.13 -51.64 -1.10 12.31 -52.60 -1.39 15.42 -53.40 -1.26 16.36 -52.97 -0.83 14.03 -53.96 -1.79 13.36 2 0 26.27-999 ?-999 ?-999 ? C5 PG4 D 350 mSER~C 64 -51.42 -2.00 15.55 -50.87 -1.99 14.72 -49.53 -2.98 16.82 -48.84 -2.78 15.81 -51.01 -2.63 16.81 -51.78 -3.94 17.00 2 0 24.23-999 ?-999 ?-999 ? C5 PG4 D 350 mVAL~C 65 -49.06 -3.51 17.95 -49.75 -3.58 18.67 -47.34 -5.11 17.22 -46.25 -5.17 16.66 -47.67 -3.95 18.13 -47.37 -4.37 19.61 3 0 23.90-999 ?-999 ?-999 ? O3 PG4 D 350 mGLU~C 66 -48.29 -6.04 17.08 -49.11 -5.87 17.62 -47.75 -6.69 14.80 -46.75 -7.12 14.23 -48.13 -7.19 16.19 -49.43 -8.01 16.15 2 0 27.02-999 ?-999 ?-999 ? O3 PG4 D 350 mALA~C 67 -48.53 -5.74 14.27 -49.30 -5.49 14.85 -46.96 -4.32 12.85 -46.38 -4.18 11.77 -48.28 -5.14 12.94 -49.46 -4.26 12.54 2 0 29.00-999 ?-999 ?-999 ? C5 PG4 D 350 mALA~C 68 -46.50 -3.79 13.98 -47.09 -3.94 14.77 -44.00 -3.95 13.88 -42.97 -3.49 13.39 -45.24 -3.04 14.02 -45.15 -2.24 15.32 2 0 27.74-999 ?-999 ?-999 ? O3 PG4 D 350 mLEU~C 69 -44.13 -5.22 14.28 -45.04 -5.45 14.60 -42.33 -6.26 12.90 -41.14 -6.56 12.81 -43.01 -6.18 14.26 -43.47 -7.58 14.69 3 0 29.21-999 ?-999 ?-999 ? O3 PG4 D 350 mGLU~C 70 -43.13 -6.02 11.86 -44.09 -5.89 12.14 -41.52 -4.94 10.29 -40.65 -5.16 9.46 -42.69 -5.93 10.47 -43.89 -5.52 9.62 2 0 32.04-999 ?-999 ?-999 ? O4 PO4 C 349 mTYR~C 71 -41.49 -3.87 11.07 -42.27 -3.79 11.69 -39.27 -3.18 12.02 -38.38 -2.35 12.20 -40.40 -2.89 11.01 -40.97 -1.46 11.15 3 0 29.40-999 ?-999 ?-999 ? O4 PO4 C 349 mLYS~C 72 -39.30 -4.38 12.61 -40.08 -4.93 12.31 -37.92 -3.87 14.69 -36.74 -3.61 14.91 -38.31 -4.87 13.60 -37.05 -5.40 12.90 2 0 30.31-999 ?-999 ?-999 ? O4 PO4 C 349 mPRO.C 73 -38.92 -3.30 15.39 -39.86 -3.54 15.12 -37.95 -3.19 17.63 -38.27 -4.36 17.84 -38.59 -2.40 16.48 -39.94 -1.80 16.89 3 0 26.92-999 ?-999 ?-999 ? O4 PO4 C 349 mGLN.C 74 -37.03 -2.54 18.32 -36.89 -1.60 18.00 -36.75 -2.61 20.82 -36.50 -3.27 21.84 -36.28 -3.13 19.44 -34.80 -2.81 19.24 2 0 26.27-999 ?-999 ?-999 ? C3 PG4 D 350 mVAL^C 75 -37.40 -1.44 20.84 -37.54 -1.04 19.94 -39.28 -0.26 21.88 -39.58 0.35 20.84 -37.88 -0.82 22.07 -36.97 0.36 22.50 3 0 22.71-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU^C 76 -40.14 -0.50 22.87 -39.77 -1.06 23.61 -41.56 1.16 23.87 -41.31 0.97 25.07 -41.49 0.02 22.86 -42.52 -1.05 23.25 3 0 20.13-999 ?-999 ?-999 ? O3 PG4 D 350 mVAL^C 77 -41.88 2.35 23.37 -41.98 2.38 22.38 -43.57 3.77 24.36 -44.29 3.82 23.35 -42.07 3.51 24.23 -41.43 4.77 23.65 3 0 17.95-999 ?-999 ?-999 ? O3 PG4 D 350 mILE^C 78 -44.03 3.94 25.59 -43.34 3.82 26.31 -45.52 5.78 25.63 -44.97 6.57 26.37 -45.42 4.26 25.85 -45.84 3.81 27.27 3 0 14.96-999 ?-999 ?-999 ? O3 PG4 D 350 mGLY.C 79 -46.20 6.16 24.55 -46.60 5.41 24.03 -47.67 8.17 24.60 -47.95 9.31 24.25 -46.35 7.57 24.19-999.99-999.99-999.99 1 0 14.41-999 ?-999 ?-999 ? O3 PO4 C 349 mILE.C 80 -48.46 7.41 25.37 -48.05 6.53 25.61 -49.97 7.65 27.32 -49.27 6.88 27.97 -49.78 7.84 25.81 -50.92 7.07 25.05 3 0 13.75-999 ?-999 ?-999 ? C5 PG4 D 350 mALA.C 81 -50.94 8.39 27.86 -51.39 9.00 27.21 -52.82 8.50 29.34 -53.35 9.36 28.64 -51.31 8.31 29.27 -50.61 9.39 30.07 2 0 10.23-999 ?-999 ?-999 ? C5 PG4 D 350 mPRO.C 82 -53.51 7.70 30.17 -52.98 7.02 30.67 -55.37 9.11 31.08 -54.55 9.69 31.79 -54.97 7.87 30.28 -55.41 6.60 31.00 3 0 9.55-999 ?-999 ?-999 ? C5 PG4 D 350 mGLY.C 84 -57.09 10.88 33.01 -57.49 11.28 32.19 -56.70 8.78 34.28 -57.38 8.18 33.43 -56.51 10.28 34.21-999.99-999.99-999.99 1 0 7.31-999 ?-999 ?-999 ? O4 PG4 D 350 mGLY.C 85 -56.10 8.17 35.31 -55.60 8.79 35.90 -54.81 6.09 35.70 -53.78 6.76 35.61 -56.18 6.72 35.54-999.99-999.99-999.99 1 0 5.52-999 ?-999 ?-999 ? C5 PG4 D 350 mGLY.C 86 -54.79 4.78 35.94 -55.70 4.37 36.02 -53.15 3.44 34.75 -52.76 4.18 33.85 -53.55 4.02 36.09-999.99-999.99-999.99 1 0 4.20-999 ?-999 ?-999 ? C5 PG4 D 350 mILE.C 87 -53.23 2.11 34.63 -53.54 1.66 35.47 -54.20 0.81 32.81 -54.76 -0.11 33.41 -52.91 1.40 33.39 -51.91 0.24 33.64 3 0 7.74-999 ?-999 ?-999 ? C5 PG4 D 350 mPRO.C 88 -54.68 1.33 31.67 -54.17 2.11 31.29 -55.72 -0.73 30.77 -54.60 -1.22 30.65 -55.89 0.76 31.07 -56.04 1.55 29.76 3 0 10.63-999 ?-999 ?-999 ? C5 PG4 D 350 mASP.C 89 -56.84 -1.43 30.66 -57.68 -0.89 30.74 -56.31 -3.26 29.05 -55.69 -4.32 28.90 -56.81 -2.87 30.44 -58.19 -3.49 30.72 2 0 13.62-999 ?-999 ?-999 ? C5 PG4 D 350 mASP~C 90 -56.54 -2.42 28.05 -57.03 -1.59 28.31 -54.58 -2.54 26.42 -54.08 -2.90 25.36 -56.10 -2.73 26.67 -56.94 -1.99 25.63 2 0 16.05-999 ?-999 ?-999 ? C5 PG4 D 350 mTYR~C 91 -53.87 -1.96 27.39 -54.40 -1.68 28.18 -51.65 -3.09 27.41 -50.64 -3.30 26.74 -52.41 -1.77 27.26 -51.89 -0.81 28.33 3 0 14.52-999 ?-999 ?-999 ? C5 PG4 D 350 mTRP~C 92 -52.14 -3.96 28.30 -53.00 -3.66 28.71 -51.13 -6.10 27.40 -50.01 -6.59 27.30 -51.47 -5.23 28.62 -52.28 -6.03 29.65 3 0 15.51-999 ?-999 ?-999 ? C3 PG4 D 350 mILE~C 93 -52.10 -6.28 26.50 -52.96 -5.84 26.73 -50.73 -6.53 24.46 -49.87 -7.28 24.01 -51.89 -7.08 25.28 -53.14 -7.11 24.39 3 0 19.32-999 ?-999 ?-999 ? C3 PG4 D 350 mGLU~C 94 -50.70 -5.22 24.28 -51.46 -4.73 24.70 -48.28 -4.74 24.20 -47.30 -5.05 23.53 -49.64 -4.56 23.52 -49.94 -3.07 23.34 2 0 19.28-999 ?-999 ?-999 ? O3 PG4 D 350 mLEU~C 95 -48.25 -4.54 25.52 -49.13 -4.29 25.91 -46.44 -6.08 26.22 -45.26 -6.26 25.92 -47.02 -4.68 26.31 -47.26 -4.32 27.79 3 0 17.21-999 ?-999 ?-999 ? C3 PG4 D 350 mLYS~C 96 -47.30 -7.08 26.47 -48.23 -6.77 26.67 -46.42 -8.91 25.06 -45.41 -9.60 24.94 -46.92 -8.49 26.44 -48.09 -9.38 26.88 2 0 19.35-999 ?-999 ?-999 ? C3 PG4 D 350 mTHR~C 97 -47.14 -8.49 24.03 -47.93 -7.93 24.28 -45.40 -8.32 22.27 -44.67 -8.99 21.54 -46.79 -8.83 22.65 -47.81 -8.26 21.66 2 0 22.53-999 ?-999 ?-999 ? C3 PG4 D 350 mALA~C 98 -45.06 -7.13 22.78 -45.78 -6.70 23.33 -42.64 -7.24 23.31 -41.57 -7.49 22.75 -43.76 -6.51 22.55 -43.80 -5.04 22.97 2 0 21.97-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU~C 99 -42.88 -7.55 24.59 -43.78 -7.24 24.91 -41.66 -9.66 24.86 -40.51 -10.10 24.80 -41.91 -8.27 25.42 -42.41 -8.39 26.87 3 0 21.25-999 ?-999 ?-999 ? C3 PG4 D 350 mGLN~C 100 -42.73 -10.33 24.45 -43.60 -9.85 24.59 -41.78 -11.64 22.57 -41.13 -12.64 22.24 -42.63 -11.67 23.85 -44.02 -12.27 23.57 2 0 24.24-999 ?-999 ?-999 ? C3 PG4 D 350 mALA~C 101 -41.78 -10.49 21.88 -42.37 -9.78 22.27 -39.53 -9.84 20.93 -38.85 -9.40 20.00 -40.98 -10.30 20.66 -41.67 -9.32 19.72 2 0 26.28-999 ?-999 ?-999 ? C3 PG4 D 350 mGLY.C 102 -39.08 -9.92 22.18 -39.75 -10.24 22.84 -37.41 -8.07 22.59 -36.25 -7.67 22.45 -37.71 -9.56 22.54-999.99-999.99-999.99 1 0 25.79-999 ?-999 ?-999 ? C3 PG4 D 350 mMETC 103 -38.43 -7.24 22.82 -39.31 -7.70 22.92 -38.14 -5.33 24.34 -38.57 -6.02 25.26 -38.24 -5.81 22.90 -39.42 -5.08 22.26 2 0 23.48-999 ?-999 ?-999 ? C3 PG4 D 350 mSER^C 104 -37.57 -4.14 24.52 -37.18 -3.76 23.69 -38.67 -2.46 25.89 -39.19 -2.04 24.85 -37.52 -3.47 25.82 -36.20 -2.75 26.03 2 0 20.75-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU^C 105 -39.06 -2.10 27.10 -38.55 -2.54 27.84 -39.60 0.14 28.00 -38.77 0.06 28.91 -40.13 -1.12 27.33 -41.23 -1.73 28.20 3 0 17.36-999 ?-999 ?-999 ? C3 PG4 D 350 mVAL^C 106 -40.05 1.30 27.53 -40.61 1.21 26.71 -41.11 3.07 28.63 -41.96 3.38 27.78 -39.75 2.57 28.19 -39.04 3.60 27.28 3 0 16.15-999 ?-999 ?-999 ? C3 PG4 D 350 mASN^C 107 -41.31 3.12 29.95 -40.50 2.88 30.49 -42.63 4.88 31.20 -41.97 5.11 32.21 -42.60 3.49 30.56 -42.97 2.46 31.63 2 0 12.50-999 ?-999 ?-999 ? C3 PG4 D 350 mGLY.C 108 -43.43 5.78 30.62 -43.90 5.43 29.81 -44.81 7.30 32.08 -45.07 8.40 32.56 -43.60 7.14 31.15-999.99-999.99-999.99 1 0 11.29-999 ?-999 ?-999 ? O3 PG4 D 350 mLEU.C 109 -45.54 6.23 32.32 -45.22 5.40 31.87 -46.38 6.43 34.65 -45.29 6.06 35.09 -46.72 6.29 33.18 -47.55 5.00 33.03 3 0 7.74-999 ?-999 ?-999 ? O3 PG4 D 350 mHIS.C 110 -47.34 6.95 35.42 -48.16 7.24 34.92 -47.04 5.73 37.54 -46.27 5.60 38.50 -47.18 7.08 36.87 -48.32 7.88 37.52 3 0 4.80-999 ?-999 ?-999 ? O3 PG4 D 350 mTHR.C 111 -47.76 4.74 37.01 -48.34 5.02 36.25 -46.44 2.65 37.01 -46.22 2.57 35.81 -47.70 3.36 37.51 -48.92 2.54 37.02 2 0 -3.95-999 ?-999 ?-999 ? C3 PG4 D 350s mPRO.C 112 -45.60 2.14 37.93 -45.88 2.26 38.88 -44.61 0.04 37.04 -45.31 -0.72 37.71 -44.36 1.47 37.51 -43.50 1.49 38.77 3 0 6.77-999 ?-999 ?-999 ? O2 PG4 D 350 mLEU.C 113 -44.02 -0.32 35.90 -43.45 0.40 35.50 -42.97 -2.56 35.40 -43.05 -3.73 34.97 -44.18 -1.63 35.28 -44.51 -1.43 33.80 3 0 9.69-999 ?-999 ?-999 ? C3 PG4 D 350 mALA.C 114 -41.87 -2.08 35.98 -41.97 -1.15 36.33 -40.72 -4.11 36.96 -39.99 -5.07 36.71 -40.63 -2.88 36.08 -39.47 -2.01 36.56 2 0 12.36-999 ?-999 ?-999 ? O2 PG4 D 350 mASN.C 115 -41.58 -4.09 37.97 -42.13 -3.25 38.02 -43.08 -5.88 38.86 -43.68 -6.13 39.90 -41.71 -5.22 38.90 -41.39 -4.75 40.31 2 0 12.40-999 ?-999 ?-999 ? C3 PG4 D 350 mILE~C 116 -43.57 -6.16 37.66 -42.99 -5.85 36.90 -44.54 -8.29 37.03 -44.06 -8.48 35.91 -44.84 -6.86 37.49 -45.79 -6.12 36.52 3 0 12.44-999 ?-999 ?-999 ? C3 PG4 D 350 mPRO~C 117 -44.79 -9.30 37.90 -45.19 -8.99 38.76 -44.88 -11.19 36.21 -44.09 -11.89 35.58 -44.52 -10.71 37.62 -45.39 -11.43 38.65 3 0 16.01-999 ?-999 ?-999 ? C3 PG4 D 350 mASP~C 118 -46.07 -10.81 35.72 -46.62 -10.26 36.35 -45.63 -10.56 33.27 -45.42 -11.18 32.22 -46.50 -11.19 34.37 -47.97 -10.84 34.12 2 0 16.91-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU~C 119 -45.12 -9.35 33.51 -45.40 -8.95 34.39 -42.82 -9.25 32.62 -42.25 -9.59 31.58 -44.24 -8.68 32.56 -44.24 -7.17 32.77 3 0 16.18-999 ?-999 ?-999 ? C3 PG4 D 350 mASN~C 120 -42.25 -9.36 33.82 -42.83 -9.06 34.58 -40.68 -11.30 33.42 -39.58 -11.61 32.95 -40.89 -9.91 33.99 -40.48 -9.89 35.46 2 0 17.89-999 ?-999 ?-999 ? C3 PG4 D 350 mALA~C 121 -41.72 -12.12 33.44 -42.54 -11.73 33.86 -41.58 -13.47 31.35 -41.17 -14.48 30.75 -41.66 -13.47 32.88 -42.86 -14.29 33.36 2 0 20.89-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU.C 122 -42.00 -12.37 30.73 -42.34 -11.66 31.34 -40.72 -11.44 28.80 -40.37 -11.46 27.62 -41.95 -12.22 29.26 -43.21 -11.50 28.77 3 0 21.45-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU.C 123 -40.08 -10.73 29.74 -40.50 -10.79 30.65 -37.74 -10.88 29.13 -37.28 -11.63 30.00 -38.90 -9.94 29.46 -38.55 -9.07 30.67 3 0 21.05-999 ?-999 ?-999 ? C3 PG4 D 350 mGLN.C 124 -37.27 -10.84 27.88 -37.73 -10.19 27.29 -34.80 -11.19 27.94 -34.69 -10.02 28.33 -36.16 -11.71 27.45 -36.19 -11.86 25.93 2 0 24.73-999 ?-999 ?-999 ? C3 PG4 D 350 mPRO.C 125 -33.76 -12.06 27.94 -33.97 -12.98 27.61 -31.84 -10.52 27.54 -31.90 -10.59 26.31 -32.44 -11.63 28.40 -31.58 -12.91 28.28 3 0 26.44-999 ?-999 ?-999 ? C3 PG4 D 350 mGLY.C 126 -31.27 -9.51 28.20 -31.27 -9.62 29.19 -31.64 -7.17 27.41 -31.20 -6.07 27.11 -30.68 -8.35 27.52-999.99-999.99-999.99 1 0 26.31-999 ?-999 ?-999 ? O2 PG4 D 350 mGLN.C 127 -32.92 -7.40 27.67 -33.12 -8.35 27.94 -34.31 -5.83 28.95 -34.10 -6.51 29.96 -33.95 -6.37 27.57 -35.20 -6.93 26.88 2 0 23.08-999 ?-999 ?-999 ? C3 PG4 D 350 mLEU.C 128 -34.84 -4.61 29.00 -34.96 -4.18 28.11 -36.51 -3.19 30.19 -37.00 -2.86 29.11 -35.21 -3.98 30.27 -34.08 -3.06 30.77 3 0 19.63-999 ?-999 ?-999 ? O2 PG4 D 350 mILE^C 129 -37.07 -2.93 31.36 -36.58 -3.35 32.13 -37.88 -0.86 32.31 -37.56 -0.93 33.49 -38.27 -2.13 31.52 -39.40 -2.91 32.24 3 0 15.98-999 ?-999 ?-999 ? C3 PG4 D 350 mTRP^C 130 -37.88 0.28 31.63 -38.17 0.18 30.67 -38.69 2.42 32.69 -39.43 2.96 31.86 -37.50 1.55 32.25 -36.57 2.34 31.33 3 0 14.88-999 ?-999 ?-999 ? O2 PG4 D 350 mASP^C 131 -38.84 2.53 34.01 -38.18 1.98 34.53 -39.31 4.78 34.81 -38.70 5.12 35.83 -39.86 3.36 34.65 -40.29 2.77 35.99 2 0 11.28-999 ?-999 ?-999 ? O2 PG4 D 350 mVAL.C 132 -39.57 5.59 33.79 -40.14 5.17 33.08 -39.46 7.84 34.91 -38.67 8.69 35.33 -39.07 6.96 33.72 -39.55 7.63 32.39 3 0 12.58-999 ?-999 ?-999 ? O2 PG4 D 350 mARG.C 133 -40.66 7.63 35.46 -41.17 6.88 35.04 -40.70 8.09 37.98 -41.12 8.73 38.93 -41.16 8.45 36.57 -42.69 8.54 36.51 2 0 9.73-999 ?-999 ?-999 ? O2 PG4 D 350 mLYS.C 134 -39.83 7.11 38.13 -39.54 6.68 37.27 -38.60 7.92 40.07 -37.80 8.58 39.42 -39.33 6.72 39.44 -38.42 5.48 39.30 2 0 7.78-999 ?-999 ?-999 ? O5 PG4 C 350 mGLU.C 135 -38.95 8.23 41.32 -39.66 7.65 41.70 -36.85 9.02 42.26 -36.50 7.86 42.46 -38.34 9.33 42.06 -39.04 9.51 43.43 2 0 -5.72-999 ?-999 ?-999 ? O1 PG4 C 350s mPRO.C 136 -35.97 10.03 42.13 -36.33 10.92 41.85 -34.36 9.45 43.88 -35.17 9.84 44.71 -34.56 9.75 42.41 -33.85 11.06 42.03 3 0 -5.14-999 ?-999 ?-999 ? O1 PG4 C 350s mALA.C 137 -33.29 8.73 44.19 -32.72 8.48 43.41 -32.17 9.45 46.25 -31.62 10.35 45.60 -32.98 8.36 45.57 -32.22 7.01 45.61 2 0 3.80-999 ?-999 ?-999 ? O1 PG4 C 350 mASN.C 138 -32.13 9.38 47.58 -32.69 8.64 47.96 -31.68 11.75 48.24 -30.78 12.59 48.12 -31.34 10.28 48.39 -29.85 10.06 48.10 2 0 4.48-999 ?-999 ?-999 ? C2 PG4 C 350 mLEU.C 139 -32.96 12.07 48.23 -33.60 11.30 48.27 -33.39 14.08 49.55 -33.71 13.43 50.54 -33.36 13.46 48.17 -34.72 13.62 47.48 3 0 -4.04-999 ?-999 ?-999 ? C2 PG4 C 350s mASP.C 140 -33.04 15.36 49.60 -32.73 15.71 48.71 -34.11 17.25 50.56 -34.57 17.43 49.44 -33.10 16.17 50.81 -31.75 16.85 51.07 2 0 6.36-999 ?-999 ?-999 ? C2 PG4 C 350 mVAL.C 141 -34.45 17.96 51.62 -34.10 17.62 52.49 -34.30 20.24 51.03 -33.19 20.37 51.56 -35.28 19.14 51.50 -36.03 19.47 52.81 3 0 8.85-999 ?-999 ?-999 ? O2 PG4 C 350 mALA.C 142 -34.70 20.96 49.99 -35.60 20.72 49.63 -33.53 23.09 50.48 -34.32 23.36 51.40 -33.86 22.03 49.44 -34.51 22.67 48.24 2 0 11.71-999 ?-999 ?-999 ? C2 PG4 C 350 mSER.C 143 -32.37 23.70 50.29 -31.89 23.40 49.46 -31.34 25.98 50.50 -30.60 26.77 51.09 -31.83 24.72 51.20 -30.67 24.08 51.95 2 0 14.84-999 ?-999 ?-999 ? C2 PG4 C 350 mGLY~C 144 -31.74 26.17 49.25 -32.36 25.46 48.91 -29.86 27.27 47.99 -29.33 28.30 47.59 -31.32 27.31 48.44-999.99-999.99-999.99 1 0 17.44-999 ?-999 ?-999 ? C2 PG4 C 350 mALA~C 145 -29.23 26.10 48.03 -29.81 25.35 48.35 -27.48 26.35 46.20 -26.36 26.78 45.94 -27.83 25.92 47.63 -27.40 24.47 47.83 2 0 17.44-999 ?-999 ?-999 ? C2 PG4 C 350 mALA~C 146 -28.43 26.24 45.28 -29.29 25.87 45.65 -27.80 28.09 43.71 -27.12 28.44 42.74 -28.22 26.62 43.87 -29.46 26.35 43.06 2 0 18.69-999 ?-999 ?-999 ? C2 PG4 C 350 mARG~C 147 -28.19 28.94 44.66 -28.73 28.53 45.39 -26.33 30.58 44.63 -25.85 31.64 44.22 -27.84 30.36 44.59 -28.50 31.11 45.74 2 0 21.96-999 ?-999 ?-999 ? C2 PG4 C 350 mTHR~C 148 -25.58 29.59 45.14 -26.12 28.79 45.41 -23.34 29.28 44.04 -22.12 29.28 44.08 -24.12 29.68 45.29 -23.63 28.74 46.43 2 0 22.82-999 ?-999 ?-999 ? C2 PG4 C 350 mLEU~C 149 -24.03 28.94 42.96 -25.02 29.02 43.06 -22.99 29.68 40.87 -23.72 30.67 40.86 -23.36 28.50 41.74 -24.26 27.54 40.96 3 0 22.54-999 ?-999 ?-999 ? C1 PG4 A 350 mPRO.C 150 -21.87 29.56 40.12 -21.41 28.68 40.22 -22.03 30.72 37.86 -21.87 31.73 37.17 -21.36 30.62 39.24 -19.89 30.21 39.05 3 0 18.95-999 ?-999 ?-999 ? C1 PG4 A 350 mCYH.C 151 -22.77 29.69 37.46 -22.82 28.95 38.13 -24.76 30.40 36.14 -25.36 30.67 37.18 -23.43 29.67 36.17 -23.70 28.22 35.78 2 0 17.86-999 ?-999 ?-999 ? C1 PG4 A 350 mARG^C 152 -25.22 30.73 34.94 -24.56 30.60 34.19 -27.50 30.03 34.87 -27.13 28.91 34.51 -26.57 31.23 34.76 -26.77 31.93 33.42 2 0 18.71-999 ?-999 ?-999 ? C1 PG4 A 350 mARG^C 153 -28.69 30.25 35.42 -28.83 31.21 35.69 -30.99 29.79 35.05 -31.61 30.66 35.68 -29.69 29.22 35.59 -29.80 28.84 37.06 2 0 17.09-999 ?-999 ?-999 ? O2 PO4 C 349 mVAL^C 154 -31.36 29.35 33.85 -30.79 28.62 33.48 -33.67 28.94 33.19 -33.52 27.80 32.80 -32.52 29.91 33.17 -32.18 30.28 31.72 3 0 14.23-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU^C 155 -34.82 29.40 33.69 -34.79 30.36 33.97 -37.10 29.10 32.91 -37.37 30.31 32.93 -36.01 28.57 33.81 -36.54 28.59 35.26 3 0 11.38-999 ?-999 ?-999 ? O2 PO4 C 349 mTHR^C 156 -37.72 28.21 32.14 -37.34 27.28 32.19 -40.11 28.40 32.15 -40.26 27.37 32.82 -38.86 28.59 31.31 -39.00 27.76 29.99 2 0 8.54-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL^C 157 -40.97 29.42 32.15 -40.65 30.21 31.63 -43.35 29.70 31.83 -43.04 30.22 30.75 -42.25 29.38 32.85 -42.28 30.34 34.08 3 0 8.04-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY^C 158 -44.61 29.38 32.14 -44.75 28.99 33.05 -47.05 30.01 31.66 -47.41 29.85 32.83 -45.67 29.61 31.18-999.99-999.99-999.99 1 0 6.81-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR.C 159 -47.84 30.53 30.73 -47.41 30.63 29.83 -50.15 29.69 30.99 -51.33 29.81 31.29 -49.22 30.92 31.00 -49.70 31.95 29.98 2 0 8.93-999 ?-999 ?-999 ? O1 PO4 C 349 mASP.C 160 -49.62 28.52 30.62 -48.66 28.55 30.34 -49.43 26.14 30.45 -48.22 26.34 30.34 -50.40 27.30 30.63 -51.44 27.30 29.48 2 0 7.08-999 ?-999 ?-999 ? O1 PO4 C 349 mMETC 161 -49.97 24.93 30.45 -50.95 24.91 30.67 -49.35 23.40 28.67 -50.30 23.85 28.01 -49.22 23.74 30.15 -49.78 22.59 30.97 2 0 4.85-999 ?-999 ?-999 ? O1 PO4 C 349 mALA.C 162 -48.39 22.63 28.16 -47.67 22.42 28.82 -48.31 23.27 25.75 -49.01 23.23 24.73 -48.39 22.15 26.77 -49.65 21.28 26.51 2 0 -3.56-999 ?-999 ?-999 ? O3 PO4 C 349s mILE.C 163 -47.45 24.25 26.00 -46.90 24.12 26.82 -45.97 25.67 24.54 -45.81 26.63 23.80 -47.34 25.41 25.12 -47.85 26.70 25.83 3 0 -3.98-999 ?-999 ?-999 ? O1 PO4 C 349s mGLY~C 164 -44.99 24.83 24.86 -45.25 24.11 25.50 -42.56 25.39 25.27 -41.55 25.93 24.84 -43.65 24.97 24.30-999.99-999.99-999.99 1 0 -3.64-999 ?-999 ?-999 ? O4 PO4 C 349s mLYS~C 165 -42.76 25.15 26.56 -43.65 24.76 26.78 -40.46 24.63 27.28 -39.37 25.19 27.27 -41.72 25.46 27.54 -42.21 25.25 28.98 2 0 -3.62-999 ?-999 ?-999 ? O2 PO4 C 349s mMETC 166 -40.62 23.33 27.04 -41.57 23.01 27.07 -38.74 22.88 25.45 -37.52 22.98 25.40 -39.46 22.46 26.76 -39.88 20.99 26.68 2 0 -3.71-999 ?-999 ?-999 ? O2 PO4 C 349s mSER~C 167 -39.52 23.13 24.41 -40.49 22.98 24.57 -38.15 24.83 23.27 -37.08 24.93 22.66 -38.98 23.58 23.13 -40.11 23.85 22.15 2 0 6.26-999 ?-999 ?-999 ? O2 PO4 C 349 mTHR~C 168 -38.64 25.76 24.08 -39.51 25.53 24.51 -36.63 26.81 25.02 -35.62 27.38 24.63 -37.96 27.03 24.30 -38.88 28.03 25.05 2 0 7.84-999 ?-999 ?-999 ? O2 PO4 C 349 mSER~C 169 -36.64 25.97 26.06 -37.54 25.59 26.28 -34.38 25.01 25.83 -33.21 25.38 25.83 -35.40 25.65 26.78 -35.68 24.72 27.95 2 0 8.48-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU~C 170 -34.86 24.07 25.01 -35.83 23.89 25.13 -33.36 24.29 23.01 -32.16 24.19 22.77 -34.01 23.37 24.03 -34.82 22.27 23.31 3 0 9.82-999 ?-999 ?-999 ? O2 PO4 C 349 mGLU~C 171 -34.15 25.18 22.42 -35.10 25.15 22.73 -32.62 27.08 22.00 -31.61 27.36 21.37 -33.66 26.13 21.42 -34.81 26.94 20.81 2 0 11.97-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU~C 172 -32.89 27.58 23.21 -33.77 27.29 23.59 -30.66 27.71 24.18 -29.57 28.25 23.99 -31.96 28.47 23.90 -32.58 29.02 25.18 3 0 13.33-999 ?-999 ?-999 ? O2 PO4 C 349 mHIS~C 173 -30.78 26.44 24.57 -31.72 26.14 24.69 -28.82 25.34 23.51 -27.60 25.46 23.51 -29.61 25.59 24.81 -30.03 24.25 25.46 3 0 14.17-999 ?-999 ?-999 ? O2 PO4 C 349 mTRP~C 174 -29.51 25.03 22.42 -30.50 24.97 22.54 -28.08 26.03 20.64 -26.94 25.95 20.18 -28.82 24.79 21.14 -29.76 24.24 20.06 3 0 15.88-999 ?-999 ?-999 ? O2 PO4 C 349 mALA~C 175 -28.76 27.18 20.71 -29.69 27.09 21.05 -26.93 28.76 21.19 -25.90 29.19 20.68 -28.16 28.46 20.32 -29.18 29.57 20.45 2 0 16.31-999 ?-999 ?-999 ? O2 PG4 A 350 mALA~C 176 -27.04 28.50 22.49 -27.93 28.15 22.77 -24.71 27.90 23.07 -23.59 28.40 23.14 -25.95 28.73 23.42 -26.39 28.45 24.83 2 0 14.25-999 ?-999 ?-999 ? O2 PG4 A 350 mLYS~C 177 -24.92 26.62 22.74 -25.87 26.32 22.82 -23.16 26.32 21.05 -21.95 26.32 20.97 -23.84 25.75 22.30 -24.33 24.33 21.99 2 0 13.50-999 ?-999 ?-999 ? O2 PG4 A 350 mLEU~C 178 -23.96 26.78 20.10 -24.94 26.71 20.32 -22.63 28.62 19.04 -21.70 28.88 18.28 -23.44 27.35 18.84 -24.57 27.63 17.87 3 0 12.54-999 ?-999 ?-999 ? O2 PG4 A 350 mARG~C 179 -22.97 29.42 20.03 -23.78 29.13 20.55 -20.90 30.37 21.06 -20.09 31.29 21.24 -22.20 30.64 20.32 -23.05 31.63 21.09 2 0 10.00-999 ?-999 ?-999 ? O2 PG4 A 350 mGLY.C 180 -20.69 29.13 21.48 -21.46 28.50 21.31 -19.53 28.69 23.66 -18.49 28.64 24.31 -19.46 28.72 22.15-999.99-999.99-999.99 1 0 8.23-999 ?-999 ?-999 ? O2 PG4 A 350 mTRP.C 181 -20.74 28.72 24.23 -21.50 28.81 23.59 -20.98 27.18 26.09 -21.40 26.33 25.31 -20.88 28.64 25.68 -22.15 29.34 26.20 3 0 10.42-999 ?-999 ?-999 ? O2 PG4 A 350 mARG.C 182 -20.56 26.92 27.33 -20.12 27.69 27.79 -22.18 25.63 28.42 -22.51 26.30 29.41 -20.73 25.62 27.94 -19.75 25.44 29.08 2 0 12.93-999 ?-999 ?-999 ? O2 PG4 A 350 mSER^C 183 -23.03 24.91 27.70 -22.61 24.41 26.95 -24.95 23.44 28.30 -24.47 22.46 27.73 -24.45 24.87 27.97 -25.21 25.43 26.76 2 0 15.94-999 ?-999 ?-999 ? O2 PG4 A 350 mLYS^C 184 -25.92 23.37 29.21 -26.19 24.26 29.56 -28.02 22.31 29.79 -28.47 23.28 30.41 -26.52 22.11 29.66 -25.99 21.73 31.04 2 0 16.65-999 ?-999 ?-999 ? O2 PO4 C 349 mPHE^C 185 -28.77 21.38 29.20 -28.24 20.71 28.68 -30.53 20.36 30.41 -29.96 19.26 30.44 -30.21 21.35 29.30 -30.81 20.90 27.98 3 0 12.97-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU^C 186 -31.43 20.75 31.32 -31.80 21.66 31.16 -33.30 19.49 32.34 -34.22 20.34 32.43 -31.83 19.91 32.44 -31.51 20.62 33.77 3 0 12.40-999 ?-999 ?-999 ? O2 PO4 C 349 mALA.C 187 -33.53 18.19 32.15 -32.70 17.63 32.16 -35.64 17.54 33.30 -35.08 17.08 34.29 -34.89 17.65 31.97 -34.86 16.31 31.26 2 0 10.25-999 ?-999 ?-999 ? O2 PO4 C 349 mTHR.C 188 -36.90 17.98 33.28 -37.21 18.28 32.38 -39.09 17.24 34.34 -39.89 17.20 35.28 -37.76 18.01 34.48 -38.05 19.46 34.89 2 0 9.55-999 ?-999 ?-999 ? O2 PO4 C 349 mGLY~C 189 -39.31 16.61 33.19 -38.60 16.77 32.50 -40.09 14.51 32.22 -38.93 14.35 31.83 -40.49 15.78 32.96-999.99-999.99-999.99 1 0 8.64-999 ?-999 ?-999 ? O2 PO4 C 349 mGLN~C 190 -41.06 13.63 32.01 -41.96 13.92 32.35 -40.29 12.47 29.92 -39.31 11.82 29.55 -40.82 12.34 31.36 -42.06 11.44 31.40 2 0 10.49-999 ?-999 ?-999 ? O3 PO4 C 349 mTHR~C 191 -40.90 13.34 29.14 -41.66 13.83 29.57 -39.05 14.06 27.69 -38.23 13.57 26.92 -40.48 13.53 27.76 -41.44 14.47 27.03 2 0 8.94-999 ?-999 ?-999 ? O2 PO4 C 349 mGLY~C 192 -38.73 15.05 28.53 -39.48 15.37 29.11 -36.35 14.56 28.95 -35.24 14.56 28.42 -37.38 15.60 28.56-999.99-999.99-999.99 1 0 8.67-999 ?-999 ?-999 ? O2 PO4 C 349 mVAL~C 193 -36.70 13.69 29.90 -37.64 13.83 30.24 -35.58 11.56 29.35 -34.47 11.07 29.19 -35.80 12.65 30.40 -36.31 12.04 31.75 3 0 12.21-999 ?-999 ?-999 ? O2 PO4 C 349 mMETC 194 -36.63 11.18 28.64 -37.50 11.61 28.90 -35.66 10.74 26.40 -35.00 9.98 25.71 -36.50 10.20 27.56 -37.86 9.79 27.03 2 0 13.58-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU~C 195 -35.70 12.05 26.19 -36.31 12.55 26.81 -33.46 12.80 25.54 -32.58 12.51 24.73 -34.92 12.68 25.14 -35.47 14.06 24.80 3 0 12.69-999 ?-999 ?-999 ? O2 PO4 C 349 mGLU~C 196 -33.21 13.23 26.77 -34.03 13.42 27.31 -31.20 12.20 27.91 -29.97 12.09 27.93 -31.84 13.41 27.26 -31.81 14.56 28.24 2 0 14.18-999 ?-999 ?-999 ? O2 PO4 C 349 mGLY~C 197 -32.02 11.30 28.45 -32.99 11.54 28.36 -31.38 10.24 30.62 -31.22 9.25 31.34 -31.53 10.08 29.11-999.99-999.99-999.99 1 0 16.71-999 ?-999 ?-999 ? O2 PO4 C 349 mASP.C 198 -31.42 11.49 31.09 -31.54 12.20 30.39 -32.02 13.10 32.80 -32.39 13.84 31.89 -31.30 11.77 32.50 -29.82 11.85 32.90 2 0 15.72-999 ?-999 ?-999 ? O1 PG4 C 350 mGLY.C 199 -32.21 13.37 34.10 -31.83 12.67 34.70 -33.79 14.02 35.68 -33.48 13.01 36.29 -32.88 14.56 34.60-999.99-999.99-999.99 1 0 14.01-999 ?-999 ?-999 ? O1 PG4 C 350 mVAL.C 200 -34.93 14.66 35.89 -35.07 15.48 35.34 -37.33 14.34 36.40 -37.66 15.34 35.79 -35.89 14.17 36.88 -35.68 14.87 38.24 3 0 11.38-999 ?-999 ?-999 ? O1 PG4 C 350 mALA~C 201 -38.17 13.34 36.62 -37.75 12.52 37.02 -40.22 14.12 37.53 -40.71 13.45 38.42 -39.60 13.45 36.30 -40.20 12.08 36.02 2 0 12.17-999 ?-999 ?-999 ? O1 PG4 C 350 mLEU~C 202 -40.19 15.45 37.56 -39.87 15.87 36.71 -41.99 15.94 39.28 -42.19 15.90 40.49 -40.60 16.20 38.74 -40.44 17.70 38.50 3 0 11.69-999 ?-999 ?-999 ? O1 PG4 C 350 mASP~C 203 -42.96 15.79 38.40 -42.66 15.84 37.45 -44.61 14.23 39.55 -45.68 14.04 40.12 -44.34 15.56 38.80 -45.27 15.71 37.60 2 0 11.18-999 ?-999 ?-999 ? C6 PG4 D 350 mALA~C 204 -43.63 13.34 39.54 -42.84 13.60 38.99 -42.94 12.16 41.61 -42.89 11.20 42.35 -43.72 12.08 40.27 -43.19 10.95 39.41 2 0 8.52-999 ?-999 ?-999 ? C1 PG4 D 350 mVAL~C 205 -42.34 13.30 41.92 -42.44 14.02 41.23 -42.57 13.85 44.26 -43.53 14.57 43.98 -41.60 13.42 43.18 -40.46 14.46 43.09 3 0 7.77-999 ?-999 ?-999 ? O5 PG4 C 350 mARG~C 206 -42.34 13.38 45.49 -41.58 12.74 45.55 -42.95 15.28 46.93 -41.82 15.78 46.90 -43.16 13.80 46.62 -42.84 12.98 47.86 2 0 -7.54-999 ?-999 ?-999 ? O5 PG4 C 350s mVAL~C 207 -44.07 15.95 47.22 -44.89 15.38 47.22 -42.94 17.86 48.42 -42.28 18.86 48.14 -44.09 17.39 47.51 -45.50 17.81 48.05 3 0 10.83-999 ?-999 ?-999 ? O2 PG4 C 350 mASP~C 208 -42.67 17.10 49.48 -43.24 16.29 49.56 -40.22 17.57 49.84 -39.41 18.35 50.33 -41.64 17.45 50.45 -41.61 16.40 51.56 2 0 8.74-999 ?-999 ?-999 ? O2 PG4 C 350 mPHE~C 209 -39.94 16.80 48.80 -40.71 16.25 48.47 -38.57 17.28 46.77 -37.57 17.09 46.08 -38.61 16.77 48.19 -38.10 15.33 48.20 3 0 7.12-999 ?-999 ?-999 ? C2 PG4 C 350 mALA~C 210 -39.66 17.90 46.31 -40.40 17.99 46.98 -38.65 19.44 44.69 -37.90 19.32 43.72 -39.73 18.40 44.95 -41.09 18.98 44.68 2 0 9.77-999 ?-999 ?-999 ? O1 PG4 C 350 mALA~C 211 -38.56 20.45 45.55 -39.24 20.44 46.28 -36.11 20.85 45.51 -35.19 21.25 44.81 -37.50 21.48 45.38 -37.66 22.61 46.37 2 0 11.96-999 ?-999 ?-999 ? C2 PG4 C 350 mGLY~C 212 -35.97 19.87 46.39 -36.81 19.68 46.90 -34.23 18.35 45.38 -33.03 18.26 45.09 -34.69 19.16 46.59-999.99-999.99-999.99 1 0 9.26-999 ?-999 ?-999 ? C2 PG4 C 350 mALA~C 213 -35.19 17.74 44.68 -36.11 17.82 45.08 -34.35 17.97 42.40 -33.41 17.63 41.70 -34.93 17.01 43.45 -36.20 16.37 42.93 2 0 8.41-999 ?-999 ?-999 ? O1 PG4 C 350 mVAL~C 214 -34.92 19.16 42.32 -35.68 19.30 42.96 -33.08 20.67 41.81 -32.17 20.76 40.99 -34.46 20.17 41.38 -35.47 21.33 41.26 3 0 12.20-999 ?-999 ?-999 ? O1 PG4 C 350 mGLU~C 215 -32.92 20.96 43.09 -33.75 20.84 43.64 -30.55 20.41 43.38 -29.49 20.77 42.92 -31.66 21.42 43.63 -31.77 21.64 45.13 2 0 13.11-999 ?-999 ?-999 ? C2 PG4 C 350 mGLN~C 216 -30.80 19.15 43.69 -31.72 19.01 44.06 -29.29 18.01 42.07 -28.08 17.94 41.85 -29.82 18.06 43.51 -30.47 16.72 43.85 2 0 11.18-999 ?-999 ?-999 ? O1 PG4 C 350 mMETC 217 -30.20 18.05 41.10 -31.14 18.10 41.44 -29.00 19.21 39.32 -27.93 19.07 38.73 -29.84 18.01 39.68 -31.09 17.99 38.81 2 0 12.95-999 ?-999 ?-999 ? O1 PG4 C 350 mVAL~C 218 -29.49 20.40 39.67 -30.37 20.36 40.15 -27.38 21.64 39.99 -26.43 21.99 39.31 -28.78 21.64 39.37 -29.59 22.89 39.79 3 0 16.16-999 ?-999 ?-999 ? O1 PG4 C 350 mMETC 219 -27.24 21.21 41.25 -28.10 20.94 41.68 -24.95 20.19 41.23 -23.74 20.40 41.27 -25.91 21.16 41.90 -26.02 20.76 43.39 2 0 16.31-999 ?-999 ?-999 ? O1 PG4 C 350 mARG~C 220 -25.49 19.13 40.63 -26.49 19.11 40.68 -23.89 18.66 38.80 -22.78 18.19 38.53 -24.69 18.10 39.97 -25.60 16.96 39.50 2 0 16.00-999 ?-999 ?-999 ? O1 PG4 C 350 mTYR~C 221 -24.45 19.67 38.13 -25.31 19.99 38.54 -23.43 21.74 36.96 -22.62 22.16 36.15 -23.87 20.27 36.91 -24.90 20.12 35.78 3 0 19.26-999 ?-999 ?-999 ? O1 PG4 C 350 mGLY~C 222 -23.97 22.50 37.89 -24.55 22.00 38.54 -22.31 24.46 37.89 -22.05 25.51 37.29 -23.73 23.95 37.95-999.99-999.99-999.99 1 0 21.11-999 ?-999 ?-999 ? O1 PG4 C 350 mLYS~C 223 -21.38 23.74 38.52 -21.73 22.90 38.94 -19.19 23.95 37.25 -18.11 24.51 37.11 -19.98 24.16 38.56 -19.26 23.47 39.72 2 0 19.56-999 ?-999 ?-999 ? C6 PG4 A 350 mASN~C 224 -19.74 23.17 36.30 -20.65 22.83 36.53 -19.54 23.50 33.76 -18.98 23.26 32.69 -19.03 22.84 35.04 -19.05 21.33 34.82 2 0 17.11-999 ?-999 ?-999 ? C6 PG4 A 350 mTYR~C 225 -20.61 24.29 33.84 -20.98 24.39 34.76 -21.34 26.42 32.92 -21.34 26.85 34.06 -21.17 24.95 32.66 -22.54 24.34 32.29 3 0 16.19-999 ?-999 ?-999 ? C6 PG4 A 350 mASP.C 226 -21.48 27.18 31.84 -21.42 26.67 30.98 -23.21 28.92 32.08 -23.59 29.93 32.66 -21.71 28.63 31.91 -21.22 29.31 30.63 2 0 14.21-999 ?-999 ?-999 ? C1 PG4 A 350 mILE^C 227 -24.04 28.04 31.53 -23.61 27.27 31.07 -26.22 26.88 31.70 -25.86 25.93 30.99 -25.48 28.22 31.64 -26.03 29.13 30.48 3 0 16.93-999 ?-999 ?-999 ? C1 PG4 A 350 mLEU^C 228 -27.21 26.83 32.60 -27.30 27.66 33.15 -29.47 26.10 32.33 -30.00 27.11 32.79 -28.08 25.68 32.78 -28.14 25.24 34.24 3 0 16.22-999 ?-999 ?-999 ? O2 PO4 C 349 mHIS^C 229 -30.06 25.33 31.42 -29.50 24.55 31.13 -32.33 24.57 31.54 -32.33 23.41 31.13 -31.41 25.59 30.91 -31.44 25.45 29.38 3 0 12.59-999 ?-999 ?-999 ? O2 PO4 C 349 mILE^C 230 -33.10 25.00 32.54 -32.98 25.98 32.74 -35.37 24.08 32.58 -35.99 25.13 32.38 -34.01 24.11 33.28 -34.25 24.51 34.77 3 0 10.83-999 ?-999 ?-999 ? O2 PO4 C 349 mGLU.C 231 -35.80 22.88 32.19 -35.17 22.13 32.40 -38.19 23.06 32.49 -38.21 22.63 33.65 -37.08 22.71 31.53 -37.25 21.26 31.05 2 0 7.15-999 ?-999 ?-999 ? O2 PO4 C 349 mGLY.C 232 -39.13 23.85 32.00 -39.00 24.10 31.04 -41.39 23.33 32.79 -41.52 22.55 31.86 -40.24 24.30 32.80-999.99-999.99-999.99 1 0 6.26-999 ?-999 ?-999 ? O2 PO4 C 349 mGLN.C 233 -42.21 23.38 33.84 -41.94 24.05 34.54 -44.54 23.34 34.56 -44.31 24.28 35.34 -43.38 22.53 33.96 -43.12 21.33 34.88 2 0 6.05-999 ?-999 ?-999 ? O3 PO4 C 349 mGLY.C 234 -45.76 22.98 34.18 -45.80 22.27 33.48 -47.13 25.08 34.48 -46.56 25.65 33.54 -46.93 23.60 34.75-999.99-999.99-999.99 1 0 6.98-999 ?-999 ?-999 ? O3 PO4 C 349 mSER.C 235 -47.96 25.68 35.32 -48.38 25.07 35.99 -48.90 27.55 36.55 -49.75 26.86 37.10 -48.25 27.10 35.26 -49.19 27.42 34.09 2 0 8.80-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU.C 236 -48.51 28.73 37.02 -47.77 29.17 36.51 -50.56 29.82 37.88 -51.22 30.32 38.77 -49.15 29.31 38.20 -48.29 30.43 38.79 3 0 12.49-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU.C 237 -51.00 29.73 36.63 -50.32 29.38 35.99 -53.25 28.86 36.09 -54.47 28.99 35.96 -52.36 30.10 36.23 -52.35 30.84 34.89 3 0 12.88-999 ?-999 ?-999 ? O1 PO4 C 349 mHIS.C 238 -52.65 27.68 36.12 -51.65 27.73 36.23 -53.87 26.02 37.40 -53.08 25.94 38.34 -53.37 26.42 35.99 -52.47 25.34 35.38 3 0 12.03-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO.C 239 -55.18 25.75 37.54 -55.73 25.79 36.71 -55.27 24.11 39.51 -55.44 23.94 40.72 -55.72 25.44 38.88 -57.23 25.43 38.65 3 0 15.36-999 ?-999 ?-999 ? O3 PO4 C 349 mGLY.C 240 -54.72 23.20 38.70 -54.68 23.49 37.74 -52.70 21.76 39.23 -52.18 20.72 39.65 -54.22 21.90 39.17-999.99-999.99-999.99 1 0 13.96-999 ?-999 ?-999 ? O4 PG4 D 350 mSER.C 241 -51.98 22.83 38.88 -52.52 23.65 38.70 -49.79 23.23 40.04 -50.12 24.26 40.64 -50.53 22.77 38.79 -50.05 23.60 37.60 2 0 11.75-999 ?-999 ?-999 ? O3 PO4 C 349 mTHR.C 242 -48.78 22.43 40.39 -48.69 21.65 39.78 -46.41 22.85 41.14 -45.69 23.60 41.80 -47.88 22.66 41.54 -47.94 21.42 42.50 2 0 13.50-999 ?-999 ?-999 ? O3 PO4 C 349 mALA~C 243 -45.99 22.18 40.07 -46.75 21.77 39.56 -43.71 23.31 39.48 -42.49 23.23 39.66 -44.58 22.06 39.66 -44.50 21.19 38.39 2 0 11.35-999 ?-999 ?-999 ? O3 PO4 C 349 mTHR~C 244 -44.31 24.43 39.10 -45.30 24.37 39.00 -42.79 26.12 40.15 -41.65 26.61 40.09 -43.52 25.65 38.88 -44.40 26.81 38.29 2 0 11.31-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU~C 245 -43.45 25.95 41.31 -44.34 25.50 41.23 -41.55 25.72 42.89 -40.55 26.41 43.08 -42.87 26.41 42.56 -43.87 26.31 43.72 3 0 15.12-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO~C 246 -41.54 24.38 43.00 -42.41 23.90 42.89 -39.17 23.98 42.19 -38.00 24.02 42.55 -40.24 23.73 43.26 -40.58 22.24 43.35 3 0 15.23-999 ?-999 ?-999 ? O1 PG4 C 350 mLEU~C 247 -39.55 24.17 40.92 -40.53 24.07 40.76 -37.84 25.82 40.21 -36.62 25.91 40.10 -38.56 24.50 39.88 -39.19 24.58 38.48 3 0 13.25-999 ?-999 ?-999 ? O2 PO4 C 349 mILE~C 248 -38.61 26.83 40.63 -39.59 26.61 40.65 -37.29 28.00 42.31 -36.15 28.48 42.41 -38.06 28.12 41.02 -39.17 29.16 41.22 3 0 15.49-999 ?-999 ?-999 ? O2 PO4 C 349 mARG~C 249 -37.90 27.38 43.31 -38.81 27.03 43.11 -35.92 26.48 44.52 -34.89 26.91 45.04 -37.23 27.27 44.60 -38.16 26.69 45.66 2 0 17.62-999 ?-999 ?-999 ? C2 PG4 C 350 mGLY~C 250 -35.99 25.34 43.84 -36.88 25.17 43.42 -33.72 24.95 42.87 -32.54 24.76 43.22 -34.85 24.44 43.72-999.99-999.99-999.99 1 0 15.20-999 ?-999 ?-999 ? C2 PG4 C 350 mSER~C 251 -34.05 25.61 41.77 -35.03 25.76 41.64 -32.46 27.45 41.14 -31.43 27.79 40.58 -33.02 26.07 40.83 -33.55 26.03 39.39 2 0 17.03-999 ?-999 ?-999 ? O2 PO4 C 349 mGLN~C 252 -33.14 28.23 42.00 -33.94 27.78 42.41 -32.35 30.27 41.00 -31.22 30.69 40.81 -32.75 29.61 42.32 -31.60 29.64 43.35 2 0 19.44-999 ?-999 ?-999 ? O2 PO4 C 349 mPRO.C 253 -33.30 30.37 40.07 -34.23 30.14 40.36 -32.36 32.22 38.69 -32.72 33.04 39.54 -32.93 30.81 38.72 -34.26 30.73 37.93 3 0 17.35-999 ?-999 ?-999 ? O2 PO4 C 349 mTHR.C 254 -31.43 32.49 37.76 -31.14 31.69 37.23 -31.74 34.63 36.58 -31.72 35.86 36.59 -30.89 33.85 37.59 -29.41 33.85 37.17 2 0 19.61-999 ?-999 ?-999 ? O2 PO4 C 349 mGLN^C 255 -32.44 33.92 35.68 -32.31 32.93 35.74 -34.53 33.67 34.40 -34.43 32.44 34.42 -33.33 34.55 34.70 -32.62 34.83 33.36 2 0 17.30-999 ?-999 ?-999 ? O2 PO4 C 349 mLEU^C 256 -35.66 34.30 34.11 -35.61 35.30 34.20 -37.20 33.98 32.27 -36.94 35.10 31.84 -36.86 33.60 33.70 -38.05 33.98 34.59 3 0 14.06-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL^C 257 -37.75 33.03 31.52 -37.80 32.14 31.97 -39.67 32.84 30.19 -39.96 31.66 30.45 -38.24 33.29 30.17 -37.47 32.52 29.06 3 0 11.93-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU^C 258 -40.58 33.77 29.92 -40.20 34.67 29.72 -42.47 32.98 28.55 -42.27 33.66 27.55 -42.00 33.46 29.92 -42.80 34.70 30.35 3 0 10.39-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL^C 259 -43.12 31.82 28.53 -43.20 31.38 29.43 -45.16 31.46 27.30 -45.81 31.40 28.33 -43.65 31.25 27.31 -43.32 29.75 27.22 3 0 7.65-999 ?-999 ?-999 ? O1 PO4 C 349 mHIS^C 260 -45.71 31.72 26.12 -45.07 31.73 25.35 -47.61 31.70 24.58 -46.92 32.04 23.62 -47.13 31.97 25.99 -47.43 33.43 26.39 3 0 8.72-999 ?-999 ?-999 ? O1 PO4 C 349 mARG^C 261 -48.78 31.06 24.45 -49.19 30.77 25.31 -50.15 32.10 22.72 -51.05 32.54 23.44 -49.39 30.84 23.12 -50.33 29.63 23.11 2 0 9.60-999 ?-999 ?-999 ? O1 PO4 C 349 mALA.C 262 -49.79 32.68 21.57 -49.05 32.22 21.08 -51.94 33.69 20.89 -52.36 32.70 20.28 -50.44 33.90 21.10 -49.80 34.39 19.83 2 0 13.37-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY.C 263 -52.75 34.61 21.41 -52.27 35.35 21.89 -54.92 33.72 22.35 -56.14 33.81 22.45 -54.20 34.53 21.28-999.99-999.99-999.99 1 0 15.64-999 ?-999 ?-999 ? O1 PO4 C 349 mGLN.C 264 -54.21 32.92 23.15 -53.22 32.90 22.97 -55.30 33.11 25.33 -54.50 33.91 25.81 -54.87 32.15 24.21 -53.99 31.04 24.75 2 0 13.50-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR.C 265 -56.57 33.03 25.71 -57.09 32.33 25.24 -57.57 33.20 28.01 -57.84 33.85 29.02 -57.14 33.92 26.73 -58.37 34.64 26.15 2 0 15.91-999 ?-999 ?-999 ? O1 PO4 C 349 mHIS.C 266 -57.64 31.86 27.96 -57.35 31.47 27.09 -57.33 29.73 29.14 -56.78 29.28 28.13 -58.09 31.05 29.08 -59.58 30.72 28.93 3 0 15.08-999 ?-999 ?-999 ? O1 PO4 C 349 mASN.C 267 -57.32 29.11 30.32 -57.79 29.63 31.04 -57.31 26.77 29.61 -58.54 26.70 29.49 -56.69 27.81 30.54 -56.89 27.38 32.00 2 0 12.71-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY.C 268 -56.49 25.97 28.95 -55.52 26.15 29.14 -57.90 23.94 28.72 -59.07 23.86 28.38 -56.98 24.93 28.04-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? O1 PO4 C 349 mASN.C 269 -57.36 23.22 29.70 -56.39 23.44 29.86 -59.28 22.76 31.25 -60.27 22.04 31.46 -58.09 22.21 30.48 -57.17 21.55 31.51 2 0 12.98-999 ?-999 ?-999 ? O3 PO4 C 349 mASN.C 270 -59.19 24.01 31.68 -58.35 24.47 31.40 -60.65 26.00 31.90 -60.30 27.05 32.42 -60.23 24.65 32.50 -59.71 24.81 33.93 2 0 15.84-999 ?-999 ?-999 ? O3 PO4 C 349 mPRO.C 271 -61.43 25.97 30.81 -61.73 25.05 30.55 -62.40 28.35 30.89 -62.27 29.50 30.47 -61.82 27.18 30.07 -62.84 26.67 29.05 3 0 17.36-999 ?-999 ?-999 ? O1 PO4 C 349 mHIS.C 272 -63.01 28.07 32.04 -63.07 27.10 32.25 -62.45 30.02 33.52 -62.71 31.15 33.91 -63.55 29.14 32.90 -64.44 28.57 34.02 3 0 20.01-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL.C 273 -61.23 29.48 33.59 -61.16 28.57 33.20 -59.33 31.03 33.17 -58.74 30.48 32.24 -60.10 30.19 34.20 -59.11 29.21 34.86 3 0 17.65-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO.C 274 -59.33 32.36 33.35 -59.82 32.70 34.15 -57.13 33.33 32.56 -56.57 33.03 33.62 -58.64 33.22 32.40 -59.28 34.59 32.66 3 0 17.27-999 ?-999 ?-999 ? O1 PO4 C 349 mILE.C 275 -56.48 33.73 31.47 -57.05 33.80 30.65 -55.06 35.54 31.58 -55.58 36.22 30.70 -55.07 34.03 31.46 -54.36 33.61 30.15 3 0 14.88-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO.C 276 -54.49 36.08 32.67 -54.09 35.46 33.35 -53.53 38.15 31.75 -52.77 37.42 31.10 -54.49 37.53 32.77 -53.98 37.80 34.19 3 0 17.48-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO~C 277 -53.57 39.48 31.60 -54.24 39.98 32.15 -51.19 39.83 31.08 -50.90 39.78 32.27 -52.63 40.09 30.65 -52.98 41.58 30.71 3 0 18.29-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU~C 278 -50.29 39.68 30.10 -50.68 39.81 29.19 -48.16 40.23 31.40 -47.36 39.71 32.17 -48.88 39.36 30.36 -48.07 39.32 29.06 3 0 16.31-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO~C 279 -48.41 41.56 31.40 -49.00 41.91 30.68 -48.11 41.88 33.87 -47.26 41.98 34.75 -47.79 42.37 32.46 -48.39 43.76 32.21 3 0 19.42-999 ?-999 ?-999 ? O1 PO4 C 349 mGLU~C 280 -49.32 41.36 34.07 -49.91 41.37 33.27 -49.13 39.43 35.62 -48.84 39.08 36.76 -49.72 40.81 35.37 -51.25 40.78 35.48 2 0 19.27-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL~C 281 -48.98 38.64 34.55 -49.30 39.04 33.69 -46.94 37.47 35.05 -46.44 36.72 35.87 -48.40 37.31 34.67 -48.53 36.50 33.36 3 0 15.59-999 ?-999 ?-999 ? O1 PO4 C 349 mILE~C 282 -46.27 38.44 34.45 -46.82 38.95 33.79 -44.67 39.13 36.22 -43.74 38.67 36.85 -44.87 38.74 34.75 -44.33 39.85 33.80 3 0 16.53-999 ?-999 ?-999 ? O1 PO4 C 349 mARG~C 283 -45.56 39.98 36.75 -46.24 40.31 36.10 -45.70 39.16 39.08 -45.01 39.03 40.10 -45.50 40.37 38.16 -46.55 41.43 38.48 2 0 19.59-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU~C 284 -46.67 38.32 38.73 -47.19 38.60 37.93 -45.66 36.26 39.58 -45.23 35.93 40.69 -46.93 37.09 39.47 -48.03 36.26 38.78 3 0 17.83-999 ?-999 ?-999 ? O1 PO4 C 349 mTYR~C 285 -45.06 35.92 38.44 -45.51 36.27 37.62 -42.65 35.75 39.16 -41.94 35.07 39.91 -43.84 35.10 38.44 -43.45 34.65 37.02 3 0 15.59-999 ?-999 ?-999 ? O1 PO4 C 349 mGLU~C 286 -42.47 37.05 38.96 -43.14 37.47 38.34 -41.55 37.85 41.13 -40.56 37.76 41.87 -41.39 37.79 39.61 -41.22 39.19 38.99 2 0 18.69-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR~C 287 -42.79 38.00 41.60 -43.49 38.06 40.88 -42.82 36.72 43.70 -42.23 36.65 44.79 -43.08 38.07 43.05 -44.53 38.49 43.30 2 0 21.00-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL~C 288 -43.29 35.67 43.04 -43.78 35.90 42.20 -41.62 33.97 43.56 -41.15 33.38 44.54 -43.10 34.31 43.52 -43.88 33.28 42.67 3 0 19.02-999 ?-999 ?-999 ? O1 PO4 C 349 mALA~C 289 -40.87 34.37 42.53 -41.39 34.84 41.82 -38.60 34.88 43.54 -37.63 34.35 44.10 -39.41 34.12 42.48 -38.86 34.40 41.06 2 0 18.80-999 ?-999 ?-999 ? O1 PO4 C 349 mSER~C 290 -38.98 36.13 43.80 -39.75 36.45 43.26 -38.74 36.51 46.23 -37.99 36.70 47.19 -38.30 36.92 44.82 -38.59 38.40 44.63 2 0 21.93-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY~C 291 -39.95 35.96 46.34 -40.43 35.86 45.47 -40.79 36.78 48.47 -40.66 36.76 49.69 -40.50 35.55 47.63-999.99-999.99-999.99 1 0 18.24-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY~C 292 -41.18 37.86 47.78 -41.28 37.70 46.80 -40.21 39.74 49.10 -40.35 40.66 49.92 -41.43 39.15 48.42-999.99-999.99-999.99 1 0 19.56-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY~C 293 -39.01 39.25 48.76 -39.06 38.55 48.04 -36.95 38.57 50.03 -35.86 38.82 50.53 -37.76 39.68 49.36-999.99-999.99-999.99 1 0 20.66-999 ?-999 ?-999 ? O4 PO4 D 349 mALA~C 294 -37.46 37.35 50.06 -38.35 37.26 49.63 -35.56 35.77 49.83 -34.53 35.31 50.34 -36.72 36.26 50.70 -37.65 35.11 51.01 2 0 18.25-999 ?-999 ?-999 ? O4 PO4 D 349 mPHE.C 295 -35.74 35.85 48.51 -36.62 36.24 48.25 -34.35 36.61 46.68 -34.97 37.67 46.77 -34.73 35.42 47.55 -35.29 34.26 46.72 3 0 20.98-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY.C 296 -33.33 36.45 45.86 -32.90 35.55 45.90 -33.97 37.83 43.94 -34.81 36.97 43.64 -32.91 37.54 44.99-999.99-999.99-999.99 1 0 24.74-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR.C 297 -33.97 39.06 43.43 -33.29 39.67 43.84 -34.52 38.64 41.13 -33.36 38.58 40.74 -34.87 39.45 42.36 -34.67 40.95 42.04 2 0 23.68-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL.C 298 -35.51 37.98 40.53 -36.39 38.07 41.00 -36.21 37.81 38.25 -37.42 37.81 38.42 -35.30 37.20 39.31 -35.63 35.71 39.48 3 0 20.17-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO.C 299 -35.62 38.37 37.17 -34.62 38.33 37.14 -36.90 38.04 35.03 -36.26 37.03 34.76 -36.42 38.98 36.13 -35.46 39.98 35.51 3 0 19.35-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL^C 300 -38.05 38.38 34.45 -38.55 39.11 34.90 -37.80 38.57 32.19 -38.11 39.75 32.00 -38.52 37.72 33.24 -40.06 37.77 33.07 3 0 16.33-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL^C 301 -36.81 37.98 31.54 -36.69 37.01 31.76 -36.58 38.81 29.19 -36.12 39.61 28.37 -35.98 38.72 30.59 -34.53 38.16 30.53 3 0 17.70-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY^C 302 -37.58 37.99 28.91 -37.86 37.39 29.65 -39.38 37.08 27.49 -39.63 36.31 28.42 -38.20 38.03 27.59-999.99-999.99-999.99 1 0 15.82-999 ?-999 ?-999 ? O1 PO4 C 349 mILE^C 303 -40.08 37.14 26.36 -39.74 37.80 25.70 -41.06 35.42 24.91 -40.69 35.92 23.86 -41.24 36.28 26.15 -42.52 37.12 26.03 3 0 13.20-999 ?-999 ?-999 ? O1 PO4 C 349 mALA^C 304 -41.31 34.11 25.05 -41.56 33.84 25.98 -42.66 32.92 23.46 -43.39 32.14 24.04 -41.24 33.18 23.93 -40.56 31.88 24.34 2 0 10.88-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU^C 305 -43.04 33.60 22.39 -42.32 34.15 21.97 -44.59 32.36 20.95 -43.90 32.26 19.94 -44.40 33.54 21.90 -44.72 34.87 21.20 3 0 11.48-999 ?-999 ?-999 ? O1 PO4 C 349 mASN^C 306 -45.51 31.47 21.28 -45.95 31.65 22.16 -46.86 30.78 19.41 -47.99 31.09 19.77 -45.83 30.32 20.43 -46.37 29.17 21.30 2 0 9.94-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR.C 307 -46.48 30.81 18.14 -45.54 30.48 18.00 -47.71 30.18 15.99 -48.26 30.51 14.93 -47.35 31.27 17.04 -46.68 32.45 16.28 2 0 13.16-999 ?-999 ?-999 ? O4 PO4 C 349 mALA.C 308 -47.43 28.91 16.31 -47.08 28.82 17.24 -48.93 27.77 14.59 -48.94 27.42 13.41 -47.63 27.77 15.40 -47.50 26.46 16.16 2 0 12.43-999 ?-999 ?-999 ? O4 PO4 C 349 mHIS.C 309 -50.02 28.17 15.24 -49.83 28.40 16.20 -51.58 29.42 13.64 -52.59 29.42 12.92 -51.35 28.25 14.62 -52.42 28.30 15.73 3 0 14.56-999 ?-999 ?-999 ? O4 PO4 C 349 mLEU.C 310 -50.67 30.40 13.60 -49.89 30.23 14.22 -49.87 31.50 11.52 -48.95 30.70 11.52 -50.79 31.59 12.74 -50.42 32.85 13.54 3 0 17.45-999 ?-999 ?-999 ? O4 PO4 C 349 mASP~C 311 -50.14 32.32 10.49 -50.98 32.85 10.61 -48.15 33.39 9.64 -48.29 34.17 10.59 -49.27 32.41 9.30 -50.03 32.79 8.00 2 0 20.20-999 ?-999 ?-999 ? O4 PO4 C 349 mGLU~C 312 -47.06 33.37 8.88 -47.13 32.76 8.09 -46.21 35.69 9.37 -45.62 36.37 10.22 -45.89 34.20 9.19 -44.79 34.03 8.14 2 0 20.83-999 ?-999 ?-999 ? O4 PO4 C 349 mTYR~C 313 -47.16 36.19 8.59 -47.57 35.52 7.98 -48.22 37.91 9.99 -47.91 38.91 10.64 -47.55 37.60 8.65 -48.47 37.91 7.47 3 0 23.52-999 ?-999 ?-999 ? O4 PO4 C 349 mALA~C 314 -49.13 37.02 10.41 -49.27 36.26 9.78 -48.94 36.88 12.88 -49.16 37.41 13.96 -49.85 37.16 11.69 -51.06 36.23 11.72 2 0 21.48-999 ?-999 ?-999 ? O4 PO4 C 349 mALA~C 315 -47.94 36.02 12.67 -47.92 35.64 11.75 -46.13 36.89 14.11 -46.01 37.21 15.29 -46.99 35.68 13.73 -46.10 34.53 13.27 2 0 18.54-999 ?-999 ?-999 ? O4 PO4 C 349 mLYS~C 316 -45.54 37.54 13.11 -45.72 37.13 12.22 -45.45 39.89 13.97 -44.87 40.65 14.76 -44.69 38.73 13.31 -44.11 39.19 11.97 2 0 20.88-999 ?-999 ?-999 ? O1 PO4 C 349 mGLU~C 317 -46.73 40.02 13.61 -47.03 39.36 12.93 -47.82 40.77 15.67 -47.73 41.68 16.50 -47.60 41.04 14.18 -48.95 41.05 13.42 2 0 22.20-999 ?-999 ?-999 ? O1 PO4 C 349 mALA~C 318 -48.09 39.51 16.00 -48.13 38.88 15.23 -47.06 39.35 18.24 -47.17 39.76 19.39 -48.31 39.11 17.38 -48.73 37.65 17.44 2 0 18.89-999 ?-999 ?-999 ? O1 PO4 C 349 mILE~C 319 -45.89 39.07 17.67 -45.96 38.70 16.75 -44.49 40.78 18.70 -44.23 41.15 19.85 -44.62 39.31 18.37 -43.40 38.81 17.53 3 0 18.23-999 ?-999 ?-999 ? O1 PO4 C 349 mALA~C 320 -44.71 41.62 17.69 -44.92 41.16 16.83 -45.64 43.59 18.86 -45.31 44.49 19.65 -44.64 43.07 17.84 -44.87 43.74 16.50 2 0 21.78-999 ?-999 ?-999 ? O1 PO4 C 349 mHIS~C 321 -46.86 43.03 18.85 -46.98 42.34 18.14 -47.45 43.16 21.22 -47.63 44.01 22.10 -47.90 43.43 19.80 -49.21 42.69 19.55 3 0 21.48-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR~C 322 -46.90 41.98 21.44 -46.85 41.39 20.63 -45.28 42.52 23.22 -45.31 42.98 24.36 -46.40 41.58 22.75 -45.90 40.12 22.72 2 0 18.62-999 ?-999 ?-999 ? O1 PO4 C 349 mILE~C 323 -44.33 42.82 22.34 -44.44 42.36 21.46 -43.73 45.11 23.08 -43.21 45.71 24.01 -43.22 43.73 22.66 -42.27 43.91 21.45 3 0 20.73-999 ?-999 ?-999 ? O1 PO4 C 349 mALA~C 324 -44.74 45.61 22.37 -45.05 45.03 21.62 -46.04 46.87 24.05 -45.96 47.81 24.84 -45.32 46.91 22.70 -46.27 47.33 21.61 2 0 23.74-999 ?-999 ?-999 ? O1 PO4 C 349 mGLU~C 325 -46.73 45.76 24.31 -46.66 45.07 23.59 -46.66 45.35 26.78 -47.01 45.80 27.88 -47.51 45.58 25.52 -48.46 44.38 25.34 2 0 22.12-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR~C 326 -45.54 44.65 26.63 -45.34 44.41 25.68 -43.39 45.08 27.88 -42.81 45.17 28.97 -44.68 44.29 27.77 -44.31 42.79 27.70 2 0 20.56-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY~C 327 -42.93 45.65 26.77 -43.53 45.55 25.98 -40.49 45.42 26.91 -39.41 45.84 27.33 -41.66 46.37 26.74-999.99-999.99-999.99 1 0 22.90-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU.C 328 -40.68 44.15 26.56 -41.59 43.95 26.21 -39.29 42.53 25.36 -40.11 42.54 24.44 -39.64 43.15 26.70 -40.08 42.02 27.64 3 0 20.17-999 ?-999 ?-999 ? O1 PO4 C 349 mPRO.C 329 -38.07 42.00 25.23 -37.46 42.15 26.01 -38.63 40.09 23.78 -39.08 39.44 24.74 -37.68 41.26 24.03 -36.29 40.73 24.36 3 0 19.36-999 ?-999 ?-999 ? O1 PO4 C 349 mCYH^C 330 -38.92 39.82 22.51 -38.46 40.40 21.84 -39.65 38.18 20.76 -39.28 38.90 19.83 -39.83 38.74 22.16 -41.27 39.24 22.32 2 0 16.85-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR^C 331 -39.88 36.88 20.63 -40.06 36.42 21.50 -40.46 34.77 19.54 -40.67 34.34 20.67 -39.89 36.19 19.34 -38.48 36.07 18.72 2 0 15.91-999 ?-999 ?-999 ? O1 PO4 C 349 mASP~C 332 -40.70 34.07 18.44 -40.57 34.59 17.60 -39.81 31.96 18.17 -39.39 31.88 17.01 -41.12 32.68 18.46 -42.20 32.39 17.40 2 0 13.52-999 ?-999 ?-999 ? O1 PO4 C 349 mVAL~C 333 -39.14 31.49 19.23 -39.64 31.61 20.09 -37.74 29.64 18.19 -36.73 29.46 17.51 -37.81 30.84 19.13 -37.23 30.41 20.51 3 0 13.23-999 ?-999 ?-999 ? O4 PO4 C 349 mVAL~C 334 -38.80 28.84 18.18 -39.52 29.11 18.81 -39.03 28.08 15.87 -38.52 27.41 14.97 -38.89 27.67 17.32 -40.11 26.80 17.69 3 0 11.97-999 ?-999 ?-999 ? O4 PO4 C 349 mARG~C 335 -39.71 29.19 15.65 -40.01 29.67 16.47 -38.90 30.56 13.74 -38.48 30.36 12.60 -39.99 29.66 14.30 -41.31 30.40 14.34 2 0 14.82-999 ?-999 ?-999 ? O4 PO4 C 349 mPHE~C 336 -38.44 31.52 14.52 -38.80 31.51 15.46 -36.11 32.49 14.68 -35.36 33.44 14.51 -37.48 32.50 14.02 -38.08 33.90 14.13 3 0 17.57-999 ?-999 ?-999 ? O4 PO4 C 349 mGLY~C 337 -35.78 31.43 15.41 -36.48 30.72 15.45 -34.51 31.89 17.51 -35.34 32.73 17.83 -34.47 31.36 16.09-999.99-999.99-999.99 1 0 17.12-999 ?-999 ?-999 ? O2 PO4 C 349 mALA~C 338 -33.59 31.40 18.34 -32.95 30.77 17.91 -32.63 32.92 20.13 -32.58 33.29 21.30 -33.54 31.76 19.76 -33.13 30.53 20.58 2 0 15.69-999 ?-999 ?-999 ? O2 PO4 C 349 mASP~C 339 -31.93 33.51 19.15 -32.14 33.12 18.24 -31.48 35.81 20.15 -30.78 36.33 21.03 -30.97 34.60 19.37 -30.42 35.10 18.03 2 0 18.58-999 ?-999 ?-999 ? O2 PG4 A 350 mVAL~C 340 -32.69 36.27 19.83 -33.13 35.75 19.10 -33.36 37.23 22.01 -32.89 38.09 22.77 -33.29 37.43 20.49 -34.69 37.75 19.88 3 0 19.44-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU~C 341 -33.92 36.10 22.43 -34.23 35.49 21.71 -32.76 35.35 24.51 -32.54 35.61 25.69 -34.06 35.80 23.86 -35.17 34.77 24.10 3 0 16.74-999 ?-999 ?-999 ? O1 PO4 C 349 mLEU~C 342 -31.89 34.67 23.77 -32.19 34.45 22.84 -29.79 35.58 24.66 -29.11 35.63 25.67 -30.60 34.30 24.34 -29.81 33.38 23.40 3 0 17.75-999 ?-999 ?-999 ? O2 PO4 C 349 mASP~C 343 -29.87 36.59 23.78 -30.38 36.38 22.95 -29.80 38.47 25.37 -29.03 38.95 26.19 -29.24 37.89 24.07 -29.47 38.91 22.93 2 0 16.89-999 ?-999 ?-999 ? O1 PG4 A 350 mALA~C 344 -31.12 38.39 25.56 -31.61 37.92 24.83 -31.32 38.26 28.02 -31.13 38.90 29.08 -31.78 38.95 26.74 -33.30 38.86 26.59 2 0 19.81-999 ?-999 ?-999 ? O1 PG4 A 350 mVAL~C 345 -31.14 36.95 27.92 -31.36 36.57 27.02 -29.22 36.48 29.37 -28.92 36.90 30.49 -30.67 36.14 29.03 -30.81 34.63 28.71 3 0 18.78-999 ?-999 ?-999 ? O2 PO4 C 349 mMETC 346 -28.33 36.33 28.39 -28.74 36.05 27.52 -26.49 37.99 28.91 -25.45 38.17 29.55 -26.90 36.56 28.57 -26.12 36.14 27.31 2 0 15.35-999 ?-999 ?-999 ? O1 PG4 A 350 mGLN~C 347 -27.28 38.98 28.50 -28.09 38.69 27.99 -27.72 40.97 29.99 -27.83 42.19 30.12 -26.93 40.38 28.80 -27.05 41.24 27.54 2 0 16.04-999 ?-999 ?-999 ? O1 PG4 A 350 mASN.C 348 -28.23 40.10 30.86 -28.06 39.14 30.63 -28.05 40.67 33.24 -28.06 41.72 33.89 -28.96 40.53 32.04 -30.06 39.54 32.39 2 0 19.16-999 ?-999 ?-999 ? O1 PG4 A 350 mLEU.D 3 -58.96 2.28 61.77 -58.64 2.99 61.14 -59.77 3.28 63.91 -59.77 4.49 63.62 -58.77 2.34 63.22 -57.36 2.84 63.58 3 0 20.94-999 ?-999 ?-999 ? O5 PG4 D 350 mPRO.D 4 -60.62 2.74 64.81 -60.61 1.75 64.90 -60.62 4.60 66.41 -59.56 4.18 66.92 -61.49 3.64 65.58 -62.27 2.69 66.50 3 0 23.56-999 ?-999 ?-999 ? O5 PG4 D 350 mLEU.D 5 -61.03 5.86 66.52 -61.91 6.04 66.08 -60.34 6.78 68.78 -59.56 7.42 69.49 -60.24 6.87 67.24 -60.62 8.28 66.76 3 0 21.35-999 ?-999 ?-999 ? O1 PO4 D 349 mASN.D 6 -61.28 5.97 69.27 -61.82 5.52 68.56 -60.54 4.74 71.36 -60.68 4.46 72.55 -61.49 5.75 70.70 -62.94 5.27 70.92 2 0 23.97-999 ?-999 ?-999 ? O1 PO4 D 349 mGLN.D 7 -59.57 4.20 70.62 -59.52 4.56 69.68 -57.57 3.70 72.06 -57.11 4.82 71.91 -58.68 3.18 71.16 -58.13 2.31 70.03 2 0 24.86-999 ?-999 ?-999 ? O1 PO4 D 349 mARG.D 8 -57.14 2.86 73.00 -57.57 1.96 72.95 -54.76 3.34 73.37 -54.22 2.36 72.85 -56.14 3.24 73.99 -56.15 2.24 75.14 2 0 25.11-999 ?-999 ?-999 ? O1 PO4 D 349 mVAL^D 9 -54.20 4.54 73.45 -54.73 5.19 74.00 -51.71 4.85 73.69 -51.74 5.29 74.85 -52.94 4.87 72.79 -53.05 6.29 72.14 3 0 22.36-999 ?-999 ?-999 ? O1 PO4 D 349 mALA^D 10 -50.64 4.31 73.12 -50.83 3.89 72.24 -48.47 5.08 72.66 -48.50 4.72 71.48 -49.31 4.33 73.71 -48.80 2.93 73.95 2 0 22.58-999 ?-999 ?-999 ? O2 PO4 D 349 mILE^D 11 -47.77 6.13 73.06 -47.85 6.33 74.04 -45.49 6.59 72.29 -44.95 6.70 73.40 -46.97 6.91 72.14 -47.13 8.43 72.38 3 0 19.45-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU^D 12 -44.85 6.20 71.19 -45.44 6.10 70.39 -42.79 7.32 71.10 -42.87 7.98 70.06 -43.42 5.94 71.19 -43.02 5.08 69.98 3 0 19.75-999 ?-999 ?-999 ? C4 PG4 C 350 mLEU.D 13 -42.18 7.76 72.19 -42.10 7.10 72.93 -40.27 9.24 72.79 -39.92 10.27 73.36 -41.69 9.13 72.25 -42.69 9.91 73.11 3 0 18.29-999 ?-999 ?-999 ? O2 PO4 D 349 mHIS.D 14 -39.46 8.21 72.57 -39.90 7.47 72.06 -37.22 9.39 72.60 -37.17 9.72 71.41 -38.05 8.17 73.03 -37.32 6.93 72.49 3 0 20.36-999 ?-999 ?-999 ? C4 PG4 C 350 mGLU.D 15 -36.58 10.03 73.57 -36.71 9.61 74.46 -36.51 12.47 72.89 -35.88 13.52 72.71 -35.75 11.23 73.35 -34.63 10.97 72.33 2 0 19.80-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY.D 16 -37.84 12.38 72.76 -38.23 11.51 73.06 -39.56 14.25 73.15 -40.04 15.32 72.79 -38.65 13.48 72.21-999.99-999.99-999.99 1 0 16.14-999 ?-999 ?-999 ? O2 PO4 D 349 mTHR.D 17 -39.78 13.73 74.36 -39.31 12.86 74.53 -40.04 15.70 75.82 -40.75 16.67 76.11 -40.66 14.38 75.33 -40.97 13.45 76.52 2 0 16.60-999 ?-999 ?-999 ? O2 PO4 D 349 mTHR.D 18 -38.73 15.72 75.96 -38.28 14.84 75.80 -36.91 17.31 75.32 -36.26 18.34 75.48 -38.03 16.95 76.32 -37.48 16.88 77.77 2 0 17.17-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY.D 19 -36.72 16.48 74.29 -37.32 15.68 74.28 -36.32 17.55 72.12 -37.19 18.39 72.36 -35.71 16.74 73.26-999.99-999.99-999.99 1 0 16.61-999 ?-999 ?-999 ? O2 PO4 D 349 mTHR.D 20 -35.88 17.28 70.89 -35.20 16.56 70.84 -37.03 17.17 68.63 -37.60 17.73 67.70 -36.38 18.01 69.72 -35.25 18.81 69.07 2 0 13.72-999 ?-999 ?-999 ? O2 PO4 D 349 mILE.D 21 -36.96 15.84 68.72 -36.50 15.51 69.55 -38.98 14.53 67.92 -39.56 13.85 67.06 -37.52 14.97 67.68 -36.63 13.70 67.46 3 0 13.73-999 ?-999 ?-999 ? O3 PO4 D 349 mGLY~D 22 -39.56 14.92 69.06 -38.99 15.52 69.62 -42.08 15.40 69.16 -43.11 15.30 69.82 -40.91 14.48 69.44-999.99-999.99-999.99 1 0 12.96-999 ?-999 ?-999 ? O2 PO4 D 349 mLYS~D 23 -41.94 16.26 68.15 -41.05 16.19 67.70 -44.35 16.55 67.59 -45.37 17.06 68.06 -42.98 17.23 67.75 -42.60 17.89 66.42 2 0 9.15-999 ?-999 ?-999 ? O2 PO4 D 349 mTHR~D 24 -44.35 15.39 66.94 -43.45 15.09 66.64 -46.22 14.17 67.98 -47.39 14.45 68.23 -45.56 14.64 66.69 -45.27 13.43 65.77 2 0 10.32-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY~D 25 -45.48 13.45 68.80 -44.55 13.29 68.48 -46.50 14.02 71.03 -47.57 13.88 71.63 -46.02 12.94 70.06-999.99-999.99-999.99 1 0 13.17-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU~D 26 -45.71 15.07 71.18 -44.87 15.03 70.64 -47.31 16.90 71.61 -48.10 17.36 72.44 -46.05 16.19 72.07 -44.90 17.19 72.14 3 0 11.79-999 ?-999 ?-999 ? O2 PO4 D 349 mALA~D 27 -47.49 16.99 70.29 -46.73 16.61 69.75 -49.90 16.77 70.01 -50.96 17.34 70.27 -48.66 17.60 69.69 -48.49 17.70 68.18 2 0 9.27-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU~D 28 -49.74 15.45 69.97 -48.83 15.16 69.69 -51.16 14.61 71.80 -52.33 14.62 72.16 -50.81 14.51 70.32 -50.42 13.06 69.98 3 0 12.56-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU~D 29 -50.15 14.67 72.66 -49.24 14.61 72.25 -51.10 16.14 74.37 -51.92 16.24 75.27 -50.41 14.81 74.09 -49.12 14.74 74.89 3 0 14.61-999 ?-999 ?-999 ? O2 PO4 D 349 mARG~D 30 -50.77 17.15 73.58 -50.10 16.93 72.87 -52.76 18.57 73.19 -53.61 19.22 73.82 -51.34 18.46 73.75 -50.43 19.49 73.08 2 0 12.53-999 ?-999 ?-999 ? O2 PO4 D 349 mTYR~D 31 -53.05 17.92 72.06 -52.31 17.33 71.72 -55.25 16.87 71.19 -56.43 17.06 70.93 -54.36 18.07 71.40 -54.16 18.70 70.01 3 0 12.48-999 ?-999 ?-999 ? O2 PO4 D 349 mSER~D 32 -54.73 15.65 71.31 -53.77 15.64 71.61 -56.60 14.15 72.00 -56.38 14.21 73.20 -55.51 14.46 71.00 -54.63 13.22 70.88 2 0 14.84-999 ?-999 ?-999 ? O1 PO4 D 349 mGLU.D 33 -57.78 13.79 71.49 -57.83 13.79 70.49 -58.99 11.92 72.54 -59.92 11.44 73.18 -58.89 13.43 72.36 -60.19 14.04 71.84 2 0 18.05-999 ?-999 ?-999 ? O1 PO4 D 349 mALA.D 34 -58.02 11.18 72.00 -57.36 11.70 71.46 -57.46 9.49 73.60 -56.77 10.33 74.18 -57.94 9.74 72.19 -56.97 9.11 71.19 2 0 19.86-999 ?-999 ?-999 ? O1 PO4 D 349 mPRO.D 35 -57.83 8.33 74.17 -58.42 7.74 73.63 -55.92 7.57 75.44 -55.63 6.49 74.95 -57.36 8.01 75.51 -58.28 6.86 75.94 3 0 22.69-999 ?-999 ?-999 ? O1 PO4 D 349 mILE^D 36 -55.01 8.43 75.91 -55.40 9.28 76.27 -53.23 7.55 77.24 -53.30 8.23 78.27 -53.58 8.14 75.89 -52.75 9.39 75.53 3 0 21.43-999 ?-999 ?-999 ? O2 PO4 D 349 mVAL^D 37 -52.87 6.27 77.24 -52.80 5.88 76.32 -51.13 5.41 78.85 -50.81 5.05 79.97 -52.60 5.52 78.47 -53.24 4.09 78.43 3 0 24.68-999 ?-999 ?-999 ? O2 PO4 D 349 mALA^D 38 -50.24 5.71 77.91 -50.63 5.98 77.03 -47.96 6.41 77.19 -48.29 6.47 75.99 -48.81 5.65 78.20 -48.34 4.19 78.26 2 0 23.82-999 ?-999 ?-999 ? O2 PO4 D 349 mVAL^D 39 -46.88 6.99 77.71 -46.85 6.91 78.71 -44.61 6.83 77.15 -44.31 6.46 78.27 -45.86 7.68 76.93 -45.64 9.13 77.40 3 0 21.38-999 ?-999 ?-999 ? O2 PO4 D 349 mILE^D 40 -43.90 6.49 76.07 -44.25 6.88 75.22 -41.50 6.44 75.83 -41.30 6.84 74.68 -42.74 5.62 76.14 -42.86 4.47 75.13 3 0 22.94-999 ?-999 ?-999 ? O2 PO4 D 349 mASP.D 41 -40.68 6.68 76.84 -40.97 6.30 77.72 -38.42 7.05 77.73 -38.63 7.25 78.93 -39.46 7.45 76.67 -39.78 8.95 76.71 2 0 22.63-999 ?-999 ?-999 ? O2 PO4 D 349 mARG.D 42 -37.31 6.47 77.27 -37.30 6.36 76.28 -35.67 7.17 79.00 -35.37 6.98 80.18 -36.21 6.04 78.14 -35.02 5.55 77.30 2 0 25.63-999 ?-999 ?-999 ? C4 PG4 C 350 mASN.D 43 -35.53 8.35 78.39 -35.82 8.35 77.43 -35.93 10.15 80.11 -35.48 10.97 80.92 -34.99 9.53 79.07 -34.60 10.60 78.03 2 0 24.51-999 ?-999 ?-999 ? O2 PO4 D 349 mCYH.D 44 -37.21 9.76 80.10 -37.40 9.05 79.42 -38.99 9.37 81.92 -39.76 9.85 82.76 -38.23 10.32 81.00 -39.29 11.03 80.16 2 0 23.96-999 ?-999 ?-999 ? O2 PO4 D 349 mALA.D 45 -38.81 8.06 81.78 -38.12 7.82 81.09 -39.76 7.43 84.05 -38.77 7.61 84.78 -39.57 7.08 82.56 -38.93 5.71 82.43 2 0 26.67-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY.D 46 -41.02 7.54 84.48 -41.70 7.40 83.76 -41.71 9.28 86.23 -42.38 9.53 87.23 -41.37 7.83 85.88-999.99-999.99-999.99 1 0 28.27-999 ?-999 ?-999 ? O2 PO4 D 349 mGLN.D 47 -41.28 10.22 85.40 -40.80 9.87 84.60 -42.91 12.16 85.31 -43.69 11.49 84.63 -41.50 11.65 85.66 -40.46 12.46 84.89 2 0 26.00-999 ?-999 ?-999 ? O2 PO4 D 349 mSER~D 48 -43.21 13.36 85.80 -42.48 13.76 86.35 -44.52 14.76 84.23 -43.78 15.73 84.05 -44.50 14.01 85.56 -44.81 15.01 86.67 2 0 24.37-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU~D 49 -45.37 14.31 83.31 -45.92 13.53 83.60 -45.69 16.45 82.10 -45.07 17.21 81.36 -45.48 14.94 82.00 -46.63 14.32 81.19 3 0 20.69-999 ?-999 ?-999 ? O2 PO4 D 349 mARG~D 50 -46.57 16.87 83.02 -47.00 16.13 83.54 -45.63 19.06 83.68 -45.34 20.13 83.14 -46.86 18.28 83.22 -47.99 18.46 84.24 2 0 20.50-999 ?-999 ?-999 ? O2 PO4 D 349 mGLU~D 51 -44.92 18.53 84.67 -45.26 17.65 85.00 -42.64 19.42 84.14 -42.02 20.48 84.10 -43.74 19.21 85.19 -43.17 18.45 86.40 2 0 22.38-999 ?-999 ?-999 ? O2 PO4 D 349 mILE~D 52 -42.43 18.44 83.27 -43.06 17.67 83.35 -41.76 19.08 80.89 -40.88 19.36 80.07 -41.36 18.52 82.27 -40.61 17.17 82.12 3 0 20.29-999 ?-999 ?-999 ? O2 PO4 D 349 mTHR~D 53 -43.06 19.21 80.61 -43.66 18.91 81.36 -44.53 20.90 79.40 -44.71 21.63 78.43 -43.53 19.74 79.32 -44.23 18.66 78.47 2 0 16.68-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY~D 54 -45.19 21.06 80.54 -44.93 20.42 81.27 -47.52 21.66 80.08 -48.45 22.46 79.97 -46.20 22.10 80.69-999.99-999.99-999.99 1 0 17.20-999 ?-999 ?-999 ? O2 PO4 D 349 mILE.D 55 -47.61 20.39 79.67 -46.76 19.87 79.76 -49.58 19.25 80.34 -49.17 18.23 80.89 -48.84 19.84 79.14 -48.60 18.74 78.07 3 0 16.26-999 ?-999 ?-999 ? O2 PO4 D 349 mTYR.D 56 -50.65 19.92 80.74 -50.84 20.73 80.18 -52.36 18.34 81.55 -53.57 18.48 81.34 -51.47 19.53 81.88 -52.33 20.70 82.35 3 0 19.42-999 ?-999 ?-999 ? O2 PO4 D 349 mARG.D 57 -51.73 17.17 81.53 -50.76 17.22 81.78 -51.65 14.81 81.89 -50.43 14.70 81.77 -52.39 15.93 81.20 -52.33 15.73 79.68 2 0 20.24-999 ?-999 ?-999 ? O2 PO4 D 349 mTYR.D 58 -52.39 13.98 82.63 -53.36 14.19 82.68 -51.64 11.65 82.37 -52.64 11.15 81.84 -51.76 12.85 83.29 -52.51 12.40 84.55 3 0 23.30-999 ?-999 ?-999 ? O2 PO4 D 349 mVAL.D 59 -50.41 11.20 82.19 -49.71 11.76 82.63 -48.79 9.46 81.97 -47.79 10.20 82.02 -50.11 10.00 81.42 -49.88 10.24 79.91 3 0 23.10-999 ?-999 ?-999 ? O2 PO4 D 349 mPRO.D 60 -48.78 8.19 82.40 -49.65 7.70 82.39 -46.45 7.60 81.74 -46.79 7.44 80.57 -47.51 7.62 82.85 -47.88 6.19 83.25 3 0 25.51-999 ?-999 ?-999 ? O2 PO4 D 349 mILE^D 61 -45.19 7.77 82.12 -45.08 7.95 83.10 -43.29 6.43 81.53 -42.86 6.26 82.66 -44.06 7.70 81.19 -43.11 8.92 81.31 3 0 24.39-999 ?-999 ?-999 ? O2 PO4 D 349 mVAL^D 62 -43.14 5.53 80.57 -43.52 5.81 79.69 -41.24 4.09 79.90 -41.16 4.72 78.86 -42.47 4.23 80.79 -43.45 3.04 80.61 3 0 26.84-999 ?-999 ?-999 ? O2 PO4 D 349 mLYS.D 63 -40.31 3.24 80.32 -40.55 2.73 81.15 -39.11 2.30 78.29 -38.19 2.39 77.49 -39.03 3.08 79.60 -37.96 2.45 80.52 2 0 27.61-999 ?-999 ?-999 ? C4 PG4 C 350 mSER~D 64 -40.18 1.55 78.07 -40.88 1.60 78.79 -41.72 0.29 76.58 -42.60 0.45 77.44 -40.29 0.73 76.87 -39.43 -0.52 77.05 2 0 25.73-999 ?-999 ?-999 ? C6 PG4 C 350 mVAL~D 65 -41.95 -0.24 75.38 -41.15 -0.24 74.77 -43.68 -1.89 75.96 -44.84 -1.94 76.37 -43.26 -0.78 75.00 -43.30 -1.30 73.52 3 0 24.58-999 ?-999 ?-999 ? C6 PG4 C 350 mGLU~D 66 -42.74 -2.78 76.31 -41.86 -2.64 75.86 -43.56 -3.28 78.57 -44.53 -3.80 79.13 -43.02 -3.86 77.26 -41.74 -4.68 77.52 2 0 27.66-999 ?-999 ?-999 ? C6 PG4 C 350 mALA~D 67 -42.93 -2.21 79.06 -42.15 -1.91 78.51 -44.74 -0.89 80.14 -45.45 -0.71 81.12 -43.37 -1.56 80.30 -42.33 -0.55 80.77 2 0 29.86-999 ?-999 ?-999 ? C6 PG4 C 350 mALA~D 68 -45.10 -0.53 78.91 -44.40 -0.73 78.22 -47.57 -0.90 78.60 -48.70 -0.50 78.83 -46.39 0.09 78.61 -46.33 0.83 77.26 2 0 28.44-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU~D 69 -47.29 -2.17 78.33 -46.32 -2.34 78.18 -49.18 -3.28 79.54 -50.36 -3.65 79.52 -48.33 -3.22 78.27 -47.67 -4.58 78.01 3 0 29.54-999 ?-999 ?-999 ? C6 PG4 C 350 mGLU~D 70 -48.54 -2.93 80.65 -47.57 -2.77 80.49 -50.39 -1.90 81.96 -51.33 -2.12 82.74 -49.14 -2.80 81.97 -48.06 -2.18 82.87 2 0 32.88-999 ?-999 ?-999 ? O2 PO4 D 349 mTYR~D 71 -50.39 -0.88 81.10 -49.55 -0.82 80.56 -52.49 -0.28 79.82 -53.27 0.57 79.41 -51.52 0.05 80.96 -50.99 1.47 80.83 3 0 30.24-999 ?-999 ?-999 ? O2 PO4 D 349 mLYS~D 72 -52.44 -1.52 79.33 -51.70 -2.07 79.72 -53.54 -1.22 77.03 -54.67 -0.99 76.59 -53.37 -2.03 78.32 -54.75 -2.25 78.96 2 0 30.92-999 ?-999 ?-999 ? O2 PO4 D 349 mPRO.D 73 -52.42 -0.78 76.41 -51.55 -1.00 76.85 -53.01 -0.97 74.05 -52.73 -2.17 74.11 -52.55 -0.04 75.17 -51.12 0.45 74.90 3 0 27.61-999 ?-999 ?-999 ? C6 PG4 C 350 mGLN.D 74 -53.72 -0.41 73.08 -53.88 0.57 73.23 -53.57 -0.73 70.61 -53.58 -1.50 69.64 -54.24 -1.14 71.92 -55.74 -0.88 71.78 2 0 26.13-999 ?-999 ?-999 ? C6 PG4 C 350 mVAL^D 75 -53.04 0.50 70.58 -53.11 0.98 71.46 -51.13 1.80 69.81 -51.13 2.59 70.76 -52.42 1.09 69.41 -53.34 2.18 68.78 3 0 22.57-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU^D 76 -50.04 1.50 69.10 -50.18 0.78 68.42 -48.64 3.24 68.22 -48.71 2.93 67.03 -48.77 2.17 69.30 -47.58 1.21 69.19 3 0 20.33-999 ?-999 ?-999 ? C6 PG4 C 350 mVAL^D 77 -48.46 4.49 68.64 -48.45 4.59 69.63 -46.86 6.10 67.77 -46.34 6.41 68.84 -48.31 5.62 67.72 -49.21 6.80 68.10 3 0 18.34-999 ?-999 ?-999 ? C6 PG4 C 350 mILE^D 78 -46.22 6.17 66.61 -46.76 5.89 65.82 -44.88 8.16 66.67 -45.37 8.84 65.78 -44.84 6.63 66.55 -44.16 6.16 65.24 3 0 15.81-999 ?-999 ?-999 ? C6 PG4 C 350 mGLY.D 79 -44.38 8.68 67.80 -44.01 8.00 68.43 -43.04 10.82 67.91 -42.87 11.95 68.36 -44.38 10.12 68.07-999.99-999.99-999.99 1 0 15.17-999 ?-999 ?-999 ? O2 PO4 D 349 mILE.D 80 -42.09 10.15 67.25 -42.38 9.24 66.95 -40.31 10.49 65.57 -40.85 9.66 64.84 -40.76 10.70 67.01 -39.71 10.08 67.97 3 0 14.85-999 ?-999 ?-999 ? C4 PG4 C 350 mALA.D 81 -39.30 11.26 65.16 -38.98 11.91 65.85 -37.29 11.68 63.90 -37.08 12.81 64.32 -38.71 11.15 63.83 -39.53 11.94 62.83 2 0 11.45-999 ?-999 ?-999 ? C4 PG4 C 350 mPRO.D 82 -36.31 10.88 63.45 -36.61 10.00 63.08 -34.57 12.51 62.64 -35.23 12.75 61.62 -34.91 11.31 63.52 -34.15 10.07 63.04 3 0 11.30-999 ?-999 ?-999 ? C4 PG4 C 350 mGLY.D 84 -32.52 13.85 60.79 -32.88 14.41 61.53 -31.95 11.54 60.03 -31.50 11.15 61.11 -31.98 13.03 59.70-999.99-999.99-999.99 1 0 9.62-999 ?-999 ?-999 ? C4 PG4 C 350 mGLY.D 85 -32.43 10.72 59.08 -32.74 11.21 58.26 -33.83 8.73 58.72 -34.82 9.45 58.69 -32.50 9.26 59.23-999.99-999.99-999.99 1 0 8.05-999 ?-999 ?-999 ? C4 PG4 C 350 mGLY.D 86 -33.86 7.47 58.29 -32.97 7.01 58.33 -35.85 6.27 58.99 -36.55 7.01 59.68 -35.09 6.83 57.80-999.99-999.99-999.99 1 0 5.93-999 ?-999 ?-999 ? C4 PG4 C 350 mILE.D 87 -35.70 4.96 59.21 -35.16 4.50 58.51 -35.07 3.79 61.16 -34.41 2.83 60.75 -36.28 4.27 60.36 -37.16 3.07 59.96 3 0 9.05-999 ?-999 ?-999 ? C4 PG4 C 350 mPRO.D 88 -34.74 4.46 62.29 -35.32 5.25 62.51 -33.70 2.56 63.54 -34.79 1.99 63.59 -33.60 4.02 63.09 -33.61 4.98 64.29 3 0 12.07-999 ?-999 ?-999 ? C4 PG4 C 350 mASP.D 89 -32.56 1.98 63.88 -31.78 2.60 63.91 -33.19 0.17 65.49 -33.82 -0.87 65.57 -32.48 0.56 64.19 -31.01 0.13 64.24 2 0 15.01-999 ?-999 ?-999 ? C4 PG4 C 350 mASP~D 90 -33.06 1.02 66.51 -32.53 1.83 66.30 -35.22 0.75 67.80 -35.84 0.16 68.69 -33.68 0.75 67.82 -33.15 1.70 68.90 2 0 17.58-999 ?-999 ?-999 ? C4 PG4 C 350 mTYR~D 91 -35.82 1.40 66.81 -35.18 1.86 66.19 -37.87 0.05 66.48 -38.86 -0.28 67.14 -37.27 1.44 66.65 -37.67 2.25 65.40 3 0 15.77-999 ?-999 ?-999 ? C6 PG4 C 350 mTRP~D 92 -37.25 -0.76 65.62 -36.41 -0.36 65.24 -38.10 -2.96 66.48 -39.18 -3.56 66.51 -37.76 -2.09 65.27 -36.79 -2.81 64.32 3 0 15.92-999 ?-999 ?-999 ? C6 PG4 C 350 mILE~D 93 -37.22 -3.03 67.46 -36.39 -2.50 67.31 -38.84 -3.46 69.28 -39.63 -4.33 69.63 -37.48 -3.83 68.66 -36.36 -3.67 69.73 3 0 19.73-999 ?-999 ?-999 ? C6 PG4 C 350 mGLU~D 94 -39.09 -2.16 69.39 -38.36 -1.58 69.04 -41.55 -1.90 69.08 -42.63 -2.23 69.58 -40.33 -1.63 69.96 -40.20 -0.11 70.21 2 0 19.84-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU~D 95 -41.37 -1.76 67.76 -40.45 -1.48 67.50 -42.93 -3.45 66.83 -44.14 -3.71 66.85 -42.45 -2.01 66.81 -42.02 -1.64 65.38 3 0 17.42-999 ?-999 ?-999 ? C6 PG4 C 350 mLYS~D 96 -41.98 -4.38 66.81 -41.05 -4.01 66.80 -42.83 -6.26 68.17 -43.56 -7.26 68.24 -42.30 -5.81 66.82 -41.06 -6.64 66.44 2 0 19.47-999 ?-999 ?-999 ? C6 PG4 C 350 mTHR~D 97 -42.46 -5.55 69.23 -41.84 -4.79 69.02 -44.41 -5.59 70.64 -45.19 -6.42 71.15 -42.92 -5.87 70.57 -42.18 -5.05 71.65 2 0 22.63-999 ?-999 ?-999 ? C6 PG4 C 350 mALA~D 98 -44.81 -4.44 70.12 -44.07 -3.86 69.77 -47.04 -5.03 69.23 -48.10 -5.49 69.67 -46.21 -4.06 70.08 -46.37 -2.63 69.56 2 0 22.09-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU~D 99 -46.54 -5.34 68.03 -45.67 -4.90 67.81 -47.42 -7.64 67.71 -48.49 -8.24 67.55 -47.23 -6.26 67.13 -46.49 -6.38 65.79 3 0 21.29-999 ?-999 ?-999 ? C6 PG4 C 350 mGLN~D 100 -46.40 -8.15 68.39 -45.60 -7.55 68.44 -47.41 -9.48 70.20 -47.97 -10.51 70.57 -46.46 -9.49 69.00 -45.06 -9.98 69.40 2 0 24.36-999 ?-999 ?-999 ? C6 PG4 C 350 mALA~D 101 -47.60 -8.29 70.78 -47.04 -7.56 70.40 -49.98 -7.86 71.40 -50.84 -7.50 72.21 -48.53 -8.09 71.88 -48.07 -6.91 72.73 2 0 26.32-999 ?-999 ?-999 ? C6 PG4 C 350 mGLY.D 102 -50.25 -8.08 70.11 -49.46 -8.36 69.57 -52.02 -6.48 69.29 -53.22 -6.20 69.18 -51.59 -7.91 69.55-999.99-999.99-999.99 1 0 25.79-999 ?-999 ?-999 ? C6 PG4 C 350 mMETD 103 -51.06 -5.56 69.19 -50.14 -5.92 69.30 -51.33 -3.76 67.47 -50.88 -4.53 66.61 -51.37 -4.15 68.95 -50.38 -3.26 69.71 2 0 23.39-999 ?-999 ?-999 ? C6 PG4 C 350 mSER^D 104 -51.85 -2.56 67.19 -52.26 -2.12 68.00 -50.80 -0.83 65.90 -50.42 -0.35 66.97 -51.84 -1.94 65.88 -53.21 -1.37 65.52 2 0 20.54-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU^D 105 -50.36 -0.43 64.70 -50.79 -0.92 63.94 -49.83 1.79 63.74 -50.47 1.61 62.71 -49.34 0.61 64.52 -48.15 0.10 63.72 3 0 17.16-999 ?-999 ?-999 ? C6 PG4 C 350 mVAL^D 106 -49.48 2.99 64.22 -49.03 2.96 65.11 -48.37 4.84 63.22 -47.67 5.28 64.14 -49.74 4.22 63.50 -50.64 5.20 64.26 3 0 15.82-999 ?-999 ?-999 ? C6 PG4 C 350 mASN^D 107 -47.98 4.80 61.94 -48.67 4.40 61.34 -46.86 6.56 60.64 -47.49 6.54 59.58 -46.69 5.30 61.47 -46.02 4.22 60.61 2 0 12.23-999 ?-999 ?-999 ? C6 PG4 C 350 mGLY.D 108 -46.26 7.65 61.11 -45.76 7.51 61.97 -45.08 9.31 59.66 -44.97 10.43 59.17 -46.34 8.93 60.42-999.99-999.99-999.99 1 0 11.50-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU.D 109 -44.14 8.38 59.55 -44.38 7.50 59.96 -43.03 8.47 57.39 -43.98 7.81 56.93 -42.87 8.64 58.89 -41.82 7.66 59.39 3 0 8.27-999 ?-999 ?-999 ? O3 PG4 C 350 mHIS.D 110 -42.12 9.06 56.62 -41.45 9.60 57.13 -41.98 7.46 54.72 -42.58 7.05 53.74 -42.15 8.92 55.16 -41.09 9.78 54.46 3 0 5.03-999 ?-999 ?-999 ? O3 PG4 C 350 mTHR.D 111 -41.16 6.69 55.43 -40.70 7.18 56.18 -42.17 4.45 55.58 -42.53 4.47 56.76 -40.95 5.28 55.14 -39.73 4.74 55.90 2 0 3.87-999 ?-999 ?-999 ? C6 PG4 C 350 mPRO.D 112 -42.81 3.73 54.64 -42.43 3.79 53.72 -43.59 1.61 55.69 -42.56 1.02 55.35 -43.98 2.92 55.01 -44.66 2.65 53.67 3 0 6.54-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU.D 113 -44.40 1.16 56.65 -45.18 1.76 56.84 -45.18 -1.18 57.12 -44.96 -2.32 57.51 -44.14 -0.08 57.37 -44.05 0.20 58.87 3 0 9.67-999 ?-999 ?-999 ? C6 PG4 C 350 mALA.D 114 -46.29 -0.85 56.46 -46.30 0.10 56.15 -47.06 -3.01 55.33 -47.75 -4.03 55.40 -47.38 -1.81 56.23 -48.62 -1.08 55.70 2 0 12.14-999 ?-999 ?-999 ? O4 PG4 C 350 mASN.D 115 -46.04 -2.91 54.48 -45.57 -2.02 54.50 -44.25 -4.55 53.86 -43.58 -5.02 52.94 -45.67 -4.02 53.60 -45.89 -3.64 52.14 2 0 11.74-999 ?-999 ?-999 ? O4 PG4 C 350 mILE~D 116 -43.82 -4.48 55.12 -44.44 -3.99 55.73 -42.90 -6.47 56.03 -43.65 -6.63 57.00 -42.55 -5.05 55.57 -41.94 -4.28 56.77 3 0 12.11-999 ?-999 ?-999 ? O4 PG4 C 350 mPRO~D 117 -42.39 -7.51 55.34 -41.79 -7.25 54.59 -42.62 -9.27 57.17 -43.55 -9.88 57.70 -42.70 -8.91 55.69 -41.66 -9.70 54.90 3 0 15.67-999 ?-999 ?-999 ? O4 PG4 C 350 mASP~D 118 -41.52 -8.89 57.83 -40.86 -8.40 57.26 -42.46 -8.61 60.12 -42.88 -9.25 61.08 -41.33 -9.17 59.26 -39.99 -8.60 59.76 2 0 17.17-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU~D 119 -42.93 -7.41 59.80 -42.49 -6.98 59.01 -45.34 -7.46 60.22 -46.12 -7.76 61.13 -44.01 -6.80 60.56 -44.05 -5.29 60.35 3 0 16.35-999 ?-999 ?-999 ? C6 PG4 C 350 mASN~D 120 -45.61 -7.68 58.93 -44.90 -7.33 58.31 -47.05 -9.71 59.13 -48.16 -10.02 59.57 -46.83 -8.36 58.48 -46.79 -8.62 56.97 2 0 17.59-999 ?-999 ?-999 ? O4 PG4 C 350 mALA~D 121 -46.00 -10.52 59.18 -45.17 -10.13 58.76 -46.51 -11.81 61.24 -47.17 -12.74 61.70 -46.05 -11.84 59.78 -44.69 -12.51 59.67 2 0 20.74-999 ?-999 ?-999 ? O4 PG4 C 350 mLEU~D 122 -46.17 -10.72 61.94 -45.66 -10.05 61.41 -47.86 -9.84 63.60 -48.31 -9.75 64.75 -46.52 -10.53 63.35 -45.43 -9.69 64.02 3 0 21.56-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU~D 123 -48.50 -9.36 62.54 -48.05 -9.54 61.67 -50.92 -9.58 62.89 -51.23 -10.40 62.02 -49.75 -8.62 62.67 -49.96 -7.76 61.43 3 0 21.12-999 ?-999 ?-999 ? C6 PG4 C 350 mGLN.D 124 -51.56 -9.49 64.06 -51.21 -8.79 64.68 -53.96 -9.96 63.63 -54.05 -8.82 63.17 -52.69 -10.38 64.39 -52.93 -10.43 65.91 2 0 24.73-999 ?-999 ?-999 ? C6 PG4 C 350 mPRO.D 125 -54.94 -10.89 63.46 -54.73 -11.79 63.85 -56.94 -9.40 63.43 -56.96 -9.30 64.65 -56.19 -10.56 62.76 -57.00 -11.85 62.84 3 0 25.34-999 ?-999 ?-999 ? O1 PG4 D 350 mGLY.D 126 -57.51 -8.52 62.61 -57.43 -8.74 61.64 -57.22 -6.16 63.37 -57.63 -5.01 63.28 -58.18 -7.33 63.14-999.99-999.99-999.99 1 0 24.58-999 ?-999 ?-999 ? O1 PG4 D 350 mGLN.D 127 -55.95 -6.45 63.68 -55.74 -7.42 63.74 -54.45 -4.87 62.57 -54.60 -5.51 61.53 -54.96 -5.39 63.90 -53.82 -5.86 64.79 2 0 22.92-999 ?-999 ?-999 ? C6 PG4 C 350 mLEU.D 128 -53.84 -3.69 62.62 -53.69 -3.32 63.54 -52.26 -2.07 61.54 -52.02 -1.51 62.61 -53.43 -3.02 61.40 -54.68 -2.32 60.84 3 0 19.36-999 ?-999 ?-999 ? O1 PG4 D 350 mILE^D 129 -51.53 -1.90 60.44 -51.80 -2.48 59.68 -50.89 0.20 59.48 -51.13 0.02 58.30 -50.42 -0.95 60.36 -49.13 -1.58 59.78 3 0 15.74-999 ?-999 ?-999 ? C6 PG4 C 350 mTRP^D 130 -51.03 1.38 60.07 -50.80 1.39 61.05 -50.31 3.47 59.00 -49.73 4.11 59.88 -51.48 2.55 59.34 -52.57 3.30 60.13 3 0 14.78-999 ?-999 ?-999 ? C6 PG4 C 350 mASP^D 131 -49.97 3.49 57.71 -50.46 2.81 57.16 -49.72 5.68 56.77 -50.28 5.79 55.68 -48.98 4.40 57.15 -48.29 3.79 55.93 2 0 11.20-999 ?-999 ?-999 ? C6 PG4 C 350 mVAL.D 132 -49.69 6.63 57.69 -49.15 6.39 58.49 -49.99 8.64 56.28 -50.83 9.26 55.65 -50.38 7.90 57.55 -50.10 8.79 58.80 3 0 12.61-999 ?-999 ?-999 ? C6 PG4 C 350 mARG.D 133 -48.72 8.56 55.88 -48.15 7.97 56.46 -48.57 8.69 53.33 -48.37 9.34 52.31 -48.23 9.28 54.69 -46.73 9.59 54.81 2 0 9.88-999 ?-999 ?-999 ? C7 PG4 C 350 mLYS.D 134 -49.10 7.47 53.31 -49.18 7.04 54.21 -50.48 7.78 51.33 -51.41 8.33 51.91 -49.52 6.85 52.07 -50.21 5.50 52.31 2 0 7.65-999 ?-999 ?-999 ? O1 PG4 D 350 mGLU.D 135 -50.23 7.93 50.03 -49.47 7.38 49.70 -52.44 8.37 49.07 -52.69 7.17 48.91 -50.99 8.83 49.19 -50.32 8.87 47.81 2 0 -6.01-999 ?-999 ?-999 ? O5 PG4 D 350s mPRO.D 136 -53.41 9.30 49.20 -53.14 10.24 49.39 -54.99 8.36 47.63 -54.41 8.91 46.69 -54.78 8.85 49.05 -55.61 10.12 49.32 3 0 -5.26-999 ?-999 ?-999 ? O5 PG4 D 350s mALA.D 137 -55.80 7.32 47.49 -56.21 7.02 48.35 -56.97 7.46 45.26 -57.68 8.39 45.67 -56.06 6.67 46.20 -56.71 5.27 46.46 2 0 -3.79-999 ?-999 ?-999 ? O5 PG4 D 350s mASN.D 138 -56.96 7.05 43.99 -56.29 6.32 43.81 -57.81 9.14 42.90 -58.84 9.79 42.99 -57.83 7.61 42.96 -59.25 7.10 43.19 2 0 -4.25-999 ?-999 ?-999 ? O5 PG4 D 350s mLEU.D 139 -56.61 9.70 42.78 -55.85 9.05 42.77 -56.28 11.51 41.22 -55.57 10.83 40.49 -56.44 11.15 42.68 -55.20 11.62 43.43 3 0 -3.82-999 ?-999 ?-999 ? O5 PG4 D 350s mASP.D 140 -56.96 12.59 40.83 -57.54 12.98 41.55 -56.18 14.50 39.60 -55.73 14.89 40.68 -56.88 13.14 39.49 -58.29 13.29 38.88 2 0 6.19-999 ?-999 ?-999 ? O4 PG4 D 350 mVAL.D 141 -56.07 15.21 38.48 -56.42 14.76 37.66 -56.57 17.52 38.91 -57.71 17.39 38.48 -55.48 16.55 38.49 -54.88 16.91 37.12 3 0 8.97-999 ?-999 ?-999 ? O4 PG4 D 350 mALA.D 142 -56.24 18.47 39.78 -55.28 18.46 40.07 -57.77 20.35 39.15 -57.10 20.57 38.13 -57.25 19.43 40.27 -56.72 20.25 41.44 2 0 11.88-999 ?-999 ?-999 ? O5 PG4 D 350 mSER.D 143 -58.97 20.89 39.37 -59.35 20.68 40.27 -60.34 22.95 38.99 -61.20 23.57 38.34 -59.66 21.71 38.39 -60.71 20.82 37.70 2 0 15.14-999 ?-999 ?-999 ? O4 PG4 D 350 mGLY~D 144 -59.97 23.33 40.20 -59.23 22.79 40.60 -62.06 24.19 41.25 -62.82 25.13 41.49 -60.61 24.47 40.88-999.99-999.99-999.99 1 0 17.47-999 ?-999 ?-999 ? O5 PG4 D 350 mALA~D 145 -62.43 22.91 41.32 -61.69 22.27 41.13 -64.30 23.00 43.01 -65.50 23.13 43.19 -63.78 22.48 41.65 -63.83 20.96 41.65 2 0 17.19-999 ?-999 ?-999 ? O5 PG4 D 350 mALA~D 146 -63.40 23.29 43.94 -62.45 23.15 43.67 -64.42 25.16 45.24 -65.10 25.53 46.20 -63.80 23.77 45.26 -62.60 23.75 46.23 2 0 18.17-999 ?-999 ?-999 ? O5 PG4 D 350 mARG~D 147 -64.19 25.93 44.17 -63.62 25.50 43.47 -66.29 27.31 44.11 -66.88 28.32 44.48 -64.76 27.28 44.07 -64.31 27.97 42.77 2 0 21.61-999 ?-999 ?-999 ? O5 PG4 D 350 mTHR~D 148 -66.91 26.20 43.71 -66.29 25.47 43.44 -69.04 25.74 44.99 -70.27 25.80 45.12 -68.38 26.08 43.66 -68.77 25.01 42.63 2 0 22.72-999 ?-999 ?-999 ? O5 PG4 D 350 mLEU~D 149 -68.25 25.39 45.99 -67.27 25.41 45.77 -69.43 26.18 48.04 -69.00 27.33 47.91 -68.78 25.01 47.29 -67.67 24.38 48.14 3 0 22.43-999 ?-999 ?-999 ? O5 PG4 D 350 mPRO.D 150 -70.47 25.89 48.83 -70.70 24.91 48.86 -70.55 27.35 50.88 -70.96 28.35 51.46 -71.20 26.91 49.57 -72.51 26.20 49.89 3 0 25.85-999 ?-999 ?-999 ? O5 PG4 D 350 mCYH.D 151 -69.53 26.62 51.33 -69.27 25.88 50.71 -67.72 27.87 52.50 -67.17 28.11 51.43 -68.87 26.89 52.59 -68.32 25.57 53.14 2 0 22.59-999 ?-999 ?-999 ? O1 PO4 D 349 mARG^D 152 -67.38 28.45 53.64 -68.00 28.29 54.40 -65.06 28.26 53.78 -65.24 27.17 54.33 -66.18 29.27 53.73 -66.15 30.13 55.00 2 0 20.20-999 ?-999 ?-999 ? O1 PO4 D 349 mARG^D 153 -63.92 28.61 53.18 -63.94 29.52 52.76 -61.58 28.59 53.58 -61.04 29.39 52.81 -62.76 27.74 53.14 -62.59 27.18 51.73 2 0 17.18-999 ?-999 ?-999 ? O1 PO4 D 349 mVAL^D 154 -61.20 28.42 54.85 -61.70 27.71 55.33 -58.84 28.43 55.60 -58.81 27.35 56.19 -60.15 29.21 55.46 -60.57 29.68 56.86 3 0 14.33-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU^D 155 -57.76 29.02 55.09 -57.93 29.93 54.71 -55.45 29.20 55.88 -55.33 30.42 55.68 -56.45 28.40 55.09 -55.93 28.30 53.66 3 0 11.40-999 ?-999 ?-999 ? O1 PO4 D 349 mTHR^D 156 -54.73 28.53 56.77 -54.99 27.58 56.90 -52.40 29.16 56.61 -52.09 28.15 55.99 -53.66 29.19 57.48 -53.39 28.56 58.86 2 0 8.55-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL^D 157 -51.70 30.29 56.54 -52.12 31.06 57.03 -49.47 30.98 56.81 -49.88 31.54 57.81 -50.44 30.40 55.81 -50.53 31.28 54.53 3 0 8.17-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY^D 158 -48.17 30.83 56.55 -47.97 30.36 55.69 -45.89 31.82 56.87 -45.59 31.58 55.70 -47.17 31.32 57.48-999.99-999.99-999.99 1 0 6.87-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR.D 159 -45.12 32.53 57.70 -45.52 32.66 58.61 -42.73 32.02 57.52 -41.57 32.28 57.18 -43.83 33.07 57.34 -43.47 34.35 58.16 2 0 8.96-999 ?-999 ?-999 ? O4 PO4 D 349 mASP.D 160 -43.08 30.86 58.06 -44.05 30.81 58.33 -42.92 28.50 58.63 -44.15 28.54 58.71 -42.13 29.76 58.26 -41.09 30.11 59.34 2 0 7.08-999 ?-999 ?-999 ? O4 PO4 D 349 mMETD 161 -42.22 27.40 58.84 -41.23 27.50 58.68 -42.70 26.06 60.76 -41.85 26.72 61.35 -42.83 26.16 59.26 -42.13 24.98 58.61 2 0 4.66-999 ?-999 ?-999 ? O3 PO4 D 349 mALA.D 162 -43.54 25.21 61.37 -44.18 24.76 60.74 -43.69 26.25 63.61 -42.90 26.53 64.49 -43.53 24.96 62.80 -42.25 24.22 63.21 2 0 -3.21-999 ?-999 ?-999 ? O3 PO4 D 349s mILE.D 163 -44.68 27.06 63.25 -45.22 26.73 62.48 -46.33 28.38 64.58 -46.62 29.32 65.29 -44.94 28.31 63.96 -44.72 29.53 63.05 3 0 -3.91-999 ?-999 ?-999 ? O4 PO4 D 349s mGLY~D 164 -47.19 27.38 64.31 -46.82 26.69 63.70 -49.69 27.49 63.94 -50.75 27.96 64.34 -48.53 27.34 64.89-999.99-999.99-999.99 1 0 -3.57-999 ?-999 ?-999 ? O2 PO4 D 349s mLYS~D 165 -49.50 27.12 62.67 -48.57 26.80 62.48 -51.69 26.20 62.03 -52.87 26.52 61.99 -50.59 27.20 61.67 -50.05 26.94 60.26 2 0 -3.84-999 ?-999 ?-999 ? O4 PO4 D 349s mMETD 166 -51.28 24.98 62.37 -50.29 24.84 62.29 -52.96 24.41 64.07 -54.17 24.28 64.14 -52.21 23.95 62.80 -51.48 22.63 63.10 2 0 -3.78-999 ?-999 ?-999 ? O1 PO4 D 349s mSER~D 167 -52.23 24.92 65.05 -51.24 24.91 64.87 -53.83 26.53 65.98 -54.90 26.54 66.58 -52.83 25.44 66.27 -51.76 25.99 67.21 2 0 6.28-999 ?-999 ?-999 ? O1 PO4 D 349 mTHR~D 168 -53.50 27.43 65.06 -52.59 27.30 64.66 -55.66 27.98 64.02 -56.77 28.42 64.33 -54.41 28.51 64.67 -53.72 29.51 63.72 2 0 7.95-999 ?-999 ?-999 ? O1 PO4 D 349 mSER~D 169 -55.49 27.03 63.11 -54.53 26.79 62.95 -57.52 25.73 63.40 -58.74 25.91 63.36 -56.61 26.42 62.40 -56.14 25.41 61.35 2 0 8.48-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU~D 170 -56.92 24.96 64.31 -55.93 24.92 64.22 -58.46 25.20 66.27 -59.63 24.95 66.55 -57.69 24.26 65.34 -56.77 23.36 66.17 3 0 9.78-999 ?-999 ?-999 ? O1 PO4 D 349 mGLU~D 171 -57.80 26.26 66.74 -56.85 26.34 66.43 -59.63 27.95 66.98 -60.63 28.19 67.63 -58.44 27.22 67.63 -57.42 28.25 68.12 2 0 11.90-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU~D 172 -59.49 28.32 65.71 -58.58 28.12 65.34 -61.72 28.00 64.81 -62.90 28.36 64.96 -60.56 28.97 64.96 -60.04 29.40 63.58 3 0 13.40-999 ?-999 ?-999 ? O1 PO4 D 349 mHIS~D 173 -61.38 26.76 64.48 -60.40 26.63 64.29 -63.14 25.55 65.72 -64.36 25.70 65.74 -62.35 25.69 64.39 -61.66 24.39 63.99 3 0 14.16-999 ?-999 ?-999 ? O1 PO4 D 349 mTRP~D 174 -62.43 25.33 66.82 -61.44 25.29 66.68 -64.02 26.32 68.49 -65.09 26.09 69.01 -63.10 25.16 68.13 -62.08 24.92 69.26 3 0 15.88-999 ?-999 ?-999 ? O1 PO4 D 349 mALA~D 175 -63.60 27.55 68.21 -62.68 27.59 67.80 -65.64 28.82 67.59 -66.74 29.16 68.03 -64.41 28.74 68.50 -63.57 30.01 68.35 2 0 17.84-999 ?-999 ?-999 ? O1 PO4 D 349 mALA~D 176 -65.45 28.51 66.31 -64.51 28.27 66.08 -67.64 27.58 65.85 -68.81 27.95 65.94 -66.56 28.54 65.37 -66.10 28.17 63.98 2 0 18.94-999 ?-999 ?-999 ? O1 PO4 D 349 mLYS~D 177 -67.21 26.37 66.17 -66.23 26.24 66.02 -68.81 25.79 67.96 -70.01 25.63 68.06 -68.08 25.33 66.69 -67.25 24.07 66.96 2 0 20.17-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU~D 178 -68.10 26.41 68.90 -67.12 26.47 68.70 -69.81 28.00 69.86 -70.77 28.11 70.61 -68.74 26.95 70.12 -67.71 27.58 71.06 3 0 22.01-999 ?-999 ?-999 ? O1 PO4 D 349 mARG~D 179 -69.61 28.80 68.81 -68.76 28.60 68.31 -71.80 29.27 67.83 -72.85 29.88 67.94 -70.54 29.85 68.42 -69.85 30.86 67.50 2 0 23.70-999 ?-999 ?-999 ? O1 PO4 D 349 mGLY~D 180 -71.69 28.07 67.26 -70.77 27.70 67.26 -72.71 26.98 65.24 -73.63 26.37 64.70 -72.85 27.38 66.69-999.99-999.99-999.99 1 0 25.02-999 ?-999 ?-999 ? O1 PO4 D 349 mTRP.D 181 -71.60 27.31 64.58 -70.92 27.81 65.11 -71.14 25.45 63.05 -70.56 24.85 63.96 -71.44 26.93 63.17 -70.29 27.68 62.48 3 0 23.15-999 ?-999 ?-999 ? O1 PO4 D 349 mARG.D 182 -71.53 24.89 61.92 -72.09 25.47 61.33 -69.77 23.72 60.99 -69.59 24.25 59.89 -71.17 23.53 61.58 -72.13 22.91 60.58 2 0 22.65-999 ?-999 ?-999 ? O1 PO4 D 349 mSER^D 183 -68.78 23.29 61.76 -69.08 22.82 62.59 -66.65 22.19 61.32 -67.01 21.22 61.99 -67.39 23.51 61.42 -66.75 24.35 62.53 2 0 18.88-999 ?-999 ?-999 ? O1 PO4 D 349 mLYS^D 184 -65.65 22.17 60.45 -65.56 23.00 59.90 -63.29 21.38 60.06 -63.00 22.23 59.21 -64.76 21.00 60.32 -65.25 20.03 59.24 2 0 16.58-999 ?-999 ?-999 ? O1 PO4 D 349 mPHE^D 185 -62.39 20.72 60.78 -62.79 20.11 61.46 -60.42 19.82 59.60 -60.70 18.64 59.76 -60.95 20.89 60.58 -60.22 20.79 61.91 3 0 12.86-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU^D 186 -59.66 20.25 58.60 -59.53 21.24 58.59 -57.55 19.26 57.77 -56.83 20.26 57.59 -59.08 19.34 57.60 -59.43 19.81 56.19 3 0 12.30-999 ?-999 ?-999 ? O1 PO4 D 349 mALA.D 187 -57.09 18.08 58.16 -57.80 17.38 58.29 -54.98 17.69 57.03 -55.50 17.04 56.10 -55.68 17.82 58.37 -55.49 16.55 59.17 2 0 10.07-999 ?-999 ?-999 ? O1 PO4 D 349 mTHR.D 188 -53.81 18.33 56.95 -53.54 18.80 57.79 -51.55 17.81 56.00 -50.76 17.73 55.06 -52.97 18.36 55.76 -52.89 19.80 55.18 2 0 9.44-999 ?-999 ?-999 ? O1 PO4 D 349 mGLY~D 189 -51.22 17.42 57.23 -51.95 17.51 57.90 -50.00 15.64 58.36 -51.10 15.24 58.73 -49.90 16.88 57.52-999.99-999.99-999.99 1 0 8.43-999 ?-999 ?-999 ? O1 PO4 D 349 mGLN~D 190 -48.85 15.05 58.69 -48.04 15.54 58.40 -49.39 13.89 60.86 -50.16 13.03 61.32 -48.85 13.77 59.43 -47.46 13.11 59.35 2 0 10.44-999 ?-999 ?-999 ? O3 PO4 D 349 mTHR~D 191 -49.03 14.98 61.53 -48.45 15.61 61.01 -50.97 15.47 62.95 -51.65 14.96 63.83 -49.48 15.22 62.89 -48.71 16.41 63.53 2 0 8.80-999 ?-999 ?-999 ? O1 PO4 D 349 mGLY~D 192 -51.49 16.24 61.99 -50.81 16.58 61.34 -53.75 15.34 61.63 -54.78 15.11 62.25 -52.91 16.56 61.94-999.99-999.99-999.99 1 0 8.57-999 ?-999 ?-999 ? O1 PO4 D 349 mVAL~D 193 -53.30 14.55 60.66 -52.46 14.86 60.22 -54.06 12.34 61.47 -55.09 11.72 61.72 -54.01 13.32 60.29 -53.40 12.63 59.03 3 0 12.05-999 ?-999 ?-999 ? O1 PO4 D 349 mMETD 194 -52.95 12.20 62.19 -52.18 12.75 61.86 -53.87 11.74 64.47 -54.42 10.92 65.19 -52.92 11.32 63.37 -51.50 11.21 63.92 2 0 13.42-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU~D 195 -54.07 13.05 64.56 -53.59 13.57 63.86 -56.38 13.53 65.20 -57.21 13.26 66.07 -54.91 13.67 65.56 -54.52 15.13 65.60 3 0 12.60-999 ?-999 ?-999 ? O1 PO4 D 349 mGLU~D 196 -56.70 13.74 63.93 -55.92 13.98 63.35 -58.47 12.20 63.08 -59.66 11.90 62.99 -58.07 13.63 63.44 -58.24 14.50 62.19 2 0 14.11-999 ?-999 ?-999 ? O1 PO4 D 349 mGLY~D 197 -57.49 11.34 62.83 -56.57 11.71 62.98 -57.96 9.89 60.89 -58.13 8.81 60.36 -57.74 9.98 62.39-999.99-999.99-999.99 1 0 16.72-999 ?-999 ?-999 ? O1 PO4 D 349 mASP.D 198 -57.95 11.04 60.20 -57.80 11.85 60.76 -57.67 12.45 58.22 -57.51 13.42 58.99 -58.14 11.09 58.76 -59.61 10.87 58.41 2 0 15.68-999 ?-999 ?-999 ? O5 PG4 D 350 mGLY.D 199 -57.48 12.50 56.91 -57.67 11.63 56.45 -56.06 13.27 55.10 -56.20 12.19 54.54 -57.03 13.69 56.19-999.99-999.99-999.99 1 0 13.68-999 ?-999 ?-999 ? O5 PG4 D 350 mVAL.D 200 -55.06 14.11 54.82 -55.09 14.97 55.33 -52.68 14.35 54.25 -52.59 15.51 54.60 -54.04 13.78 53.84 -54.42 14.26 52.40 3 0 11.20-999 ?-999 ?-999 ? O5 PG4 D 350 mALA~D 201 -51.65 13.51 54.25 -51.90 12.56 54.06 -49.82 14.47 53.16 -49.34 13.70 52.33 -50.29 13.95 54.51 -49.45 12.81 55.00 2 0 12.38-999 ?-999 ?-999 ? O5 PG4 D 350 mLEU~D 202 -49.97 15.78 52.94 -50.26 16.30 53.75 -48.28 16.35 51.16 -48.03 16.22 49.97 -49.72 16.38 51.63 -50.27 17.81 51.60 3 0 11.68-999 ?-999 ?-999 ? O5 PG4 D 350 mASP~D 203 -47.35 16.50 52.08 -47.70 16.61 53.01 -45.43 15.16 51.15 -44.38 15.14 50.50 -45.93 16.49 51.74 -45.07 16.93 52.92 2 0 11.23-999 ?-999 ?-999 ? O3 PG4 C 350 mALA~D 204 -46.19 14.08 51.38 -46.98 14.26 51.97 -46.69 12.46 49.55 -46.65 11.34 49.03 -45.88 12.76 50.82 -46.11 11.67 51.84 2 0 8.53-999 ?-999 ?-999 ? C7 PG4 C 350 mVAL~D 205 -47.41 13.45 49.02 -47.37 14.31 49.53 -47.33 13.63 46.57 -46.51 14.53 46.66 -48.17 13.23 47.78 -49.48 14.05 47.78 3 0 8.25-999 ?-999 ?-999 ? O5 PG4 D 350 mARG~D 206 -47.52 12.95 45.45 -48.17 12.19 45.52 -47.25 14.70 43.75 -48.43 15.03 43.77 -46.82 13.32 44.23 -47.05 12.29 43.13 2 0 -7.80-999 ?-999 ?-999 ? C1 PG4 D 350s mVAL~D 207 -46.28 15.48 43.29 -45.38 15.04 43.30 -47.70 16.92 41.85 -48.57 17.78 41.98 -46.49 16.85 42.81 -45.19 17.40 42.12 3 0 10.83-999 ?-999 ?-999 ? C8 PG4 D 350 mASP~D 208 -47.75 15.99 40.92 -46.99 15.34 40.96 -50.21 15.86 40.56 -51.17 16.39 40.00 -48.82 15.93 39.92 -48.63 14.68 39.02 2 0 8.86-999 ?-999 ?-999 ? C6 PG4 D 350 mPHE~D 209 -50.32 15.22 41.73 -49.45 14.88 42.09 -51.76 15.77 43.72 -52.71 15.54 44.44 -51.62 15.03 42.40 -51.87 13.53 42.61 3 0 -6.91-999 ?-999 ?-999 ? O5 PG4 D 350s mALA~D 210 -50.83 16.66 44.03 -50.12 16.77 43.34 -52.10 18.30 45.38 -52.76 18.35 46.42 -50.88 17.40 45.28 -49.60 18.23 45.45 2 0 9.34-999 ?-999 ?-999 ? O5 PG4 D 350 mALA~D 211 -52.39 19.04 44.31 -51.76 18.96 43.55 -54.84 19.03 44.33 -55.83 19.37 44.98 -53.58 19.89 44.33 -53.59 20.84 43.15 2 0 11.25-999 ?-999 ?-999 ? O5 PG4 D 350 mGLY~D 212 -54.79 17.92 43.60 -53.93 17.78 43.12 -56.26 16.37 44.85 -57.43 16.16 45.13 -55.90 16.99 43.52-999.99-999.99-999.99 1 0 8.60-999 ?-999 ?-999 ? O5 PG4 D 350 mALA~D 213 -55.26 16.08 45.68 -54.36 16.29 45.31 -56.23 16.47 47.93 -57.14 16.07 48.67 -55.49 15.49 46.99 -54.18 15.05 47.61 2 0 7.70-999 ?-999 ?-999 ? O5 PG4 D 350 mVAL~D 214 -55.81 17.73 47.90 -55.04 17.91 47.29 -57.90 18.97 48.22 -58.84 19.07 49.01 -56.46 18.75 48.71 -55.69 20.07 48.66 3 0 11.50-999 ?-999 ?-999 ? O5 PG4 D 350 mGLU~D 215 -58.07 19.04 46.90 -57.22 18.97 46.38 -60.31 18.07 46.68 -61.45 18.31 47.05 -59.39 19.21 46.31 -59.27 19.30 44.80 2 0 12.19-999 ?-999 ?-999 ? O5 PG4 D 350 mGLN~D 216 -59.81 16.84 46.58 -58.86 16.82 46.27 -61.18 15.77 48.30 -62.38 15.70 48.46 -60.58 15.64 46.91 -59.70 14.38 46.83 2 0 10.18-999 ?-999 ?-999 ? O5 PG4 D 350 mMETD 217 -60.33 15.97 49.30 -59.37 16.00 49.01 -61.75 17.27 50.89 -62.73 17.11 51.62 -60.76 16.12 50.68 -59.53 16.37 51.56 2 0 12.25-999 ?-999 ?-999 ? O5 PG4 D 350 mVAL~D 218 -61.51 18.41 50.25 -60.69 18.40 49.67 -63.77 19.32 49.81 -64.77 19.77 50.36 -62.39 19.57 50.41 -61.74 20.85 49.85 3 0 15.34-999 ?-999 ?-999 ? O5 PG4 D 350 mMETD 219 -63.82 18.58 48.69 -62.93 18.29 48.35 -65.86 17.18 48.84 -67.08 17.07 48.69 -65.10 18.25 48.05 -64.90 17.80 46.59 2 0 15.39-999 ?-999 ?-999 ? O5 PG4 D 350 mARG~D 220 -65.17 16.37 49.64 -64.18 16.50 49.62 -66.81 15.97 51.52 -67.86 15.39 51.78 -65.87 15.37 50.49 -64.92 14.45 51.26 2 0 15.30-999 ?-999 ?-999 ? O5 PG4 D 350 mTYR~D 221 -66.42 17.10 52.09 -65.58 17.48 51.70 -67.78 19.10 52.91 -68.65 19.53 53.66 -67.16 17.73 53.18 -66.23 17.79 54.41 3 0 18.63-999 ?-999 ?-999 ? O5 PG4 D 350 mGLY~D 222 -67.36 19.78 51.84 -66.69 19.27 51.29 -69.31 21.43 51.52 -69.71 22.54 51.91 -67.82 21.13 51.50-999.99-999.99-999.99 1 0 20.24-999 ?-999 ?-999 ? O5 PG4 D 350 mLYS.D 223 -70.13 20.48 51.10 -69.67 19.64 50.79 -72.21 20.39 52.50 -73.40 20.65 52.67 -71.57 20.66 51.12 -72.23 19.74 50.08 2 0 22.62-999 ?-999 ?-999 ? O5 PG4 D 350 mASN.D 224 -71.45 19.88 53.47 -70.49 19.78 53.21 -71.67 20.44 55.95 -72.10 20.20 57.08 -72.00 19.50 54.79 -71.47 18.11 55.17 2 0 23.82-999 ?-999 ?-999 ? O5 PG4 D 350 mTYR.D 225 -70.89 21.49 55.69 -70.66 21.59 54.73 -70.49 23.85 56.33 -70.41 24.17 55.16 -70.43 22.39 56.75 -68.97 22.04 57.16 3 0 22.56-999 ?-999 ?-999 ? O1 PO4 D 349 mASP.D 226 -70.62 24.74 57.31 -70.69 24.33 58.22 -69.27 26.71 56.81 -69.11 27.67 56.05 -70.66 26.17 57.07 -71.26 26.87 58.29 2 0 22.78-999 ?-999 ?-999 ? O1 PO4 D 349 mILE^D 227 -68.27 26.09 57.44 -68.55 25.33 58.02 -65.92 25.30 57.37 -66.07 24.43 58.23 -66.89 26.50 57.28 -66.48 27.61 58.31 3 0 19.12-999 ?-999 ?-999 ? O1 PO4 D 349 mLEU^D 228 -64.93 25.29 56.47 -65.01 26.02 55.80 -62.55 25.00 56.85 -62.21 26.00 56.25 -63.85 24.29 56.47 -63.69 23.65 55.09 3 0 16.28-999 ?-999 ?-999 ? O1 PO4 D 349 mHIS^D 229 -61.87 24.51 57.88 -62.32 23.74 58.33 -59.44 24.19 57.76 -59.19 23.13 58.33 -60.57 25.08 58.29 -60.49 25.18 59.82 3 0 12.65-999 ?-999 ?-999 ? O1 PO4 D 349 mILE^D 230 -58.78 24.59 56.67 -59.08 25.47 56.30 -56.39 24.08 56.78 -55.96 25.22 56.82 -57.71 23.77 56.08 -57.55 23.96 54.53 3 0 10.91-999 ?-999 ?-999 ? O1 PO4 D 349 mGLU.D 231 -55.74 23.05 57.33 -56.22 22.18 57.21 -53.37 23.64 57.07 -53.16 23.00 56.04 -54.46 23.19 58.03 -54.05 21.84 58.65 2 0 7.15-999 ?-999 ?-999 ? O1 PO4 D 349 mGLY.D 232 -52.67 24.73 57.39 -52.98 25.19 58.22 -50.35 24.26 56.68 -50.20 23.53 57.66 -51.56 25.17 56.57-999.99-999.99-999.99 1 0 6.31-999 ?-999 ?-999 ? O1 PO4 D 349 mGLN.D 233 -49.50 24.30 55.64 -49.83 24.87 54.89 -47.19 24.42 54.87 -47.54 25.23 54.03 -48.22 23.56 55.60 -48.33 22.22 54.86 2 0 6.18-999 ?-999 ?-999 ? O3 PO4 D 349 mGLY.D 234 -45.93 24.25 55.20 -45.78 23.58 55.93 -44.92 26.50 54.61 -45.58 27.07 55.46 -44.87 24.99 54.53-999.99-999.99-999.99 1 0 7.11-999 ?-999 ?-999 ? O3 PO4 D 349 mSER.D 235 -44.22 27.14 53.68 -43.74 26.53 53.05 -43.53 28.96 52.23 -42.57 28.35 51.78 -44.15 28.59 53.58 -43.28 29.17 54.70 2 0 8.99-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU.D 236 -44.10 29.96 51.58 -44.94 30.31 52.00 -42.19 31.17 50.64 -41.49 31.52 49.72 -43.53 30.49 50.36 -44.49 31.48 49.70 3 0 12.69-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU.D 237 -41.84 31.38 51.92 -42.53 31.08 52.57 -39.47 30.96 52.61 -38.32 31.33 52.83 -40.56 31.99 52.30 -40.74 32.88 53.53 3 0 12.90-999 ?-999 ?-999 ? O4 PO4 D 349 mHIS.D 238 -39.83 29.67 52.63 -40.80 29.52 52.42 -38.36 28.09 51.59 -39.14 27.73 50.70 -38.91 28.59 52.93 -39.64 27.47 53.68 3 0 12.18-999 ?-999 ?-999 ? O3 PO4 D 349 mPRO.D 239 -37.03 28.01 51.45 -36.50 28.22 52.27 -36.69 26.20 49.65 -36.42 25.93 48.49 -36.44 27.63 50.15 -34.94 27.84 50.38 3 0 15.37-999 ?-999 ?-999 ? O3 PO4 D 349 mGLY.D 240 -37.17 25.31 50.51 -37.33 25.67 51.43 -38.86 23.50 50.21 -39.17 22.32 50.05 -37.41 23.92 50.12-999.99-999.99-999.99 1 0 13.57-999 ?-999 ?-999 ? O2 PG4 C 350 mSER.D 241 -39.74 24.48 50.43 -39.34 25.40 50.46 -41.96 24.42 49.35 -41.77 25.40 48.63 -41.15 24.23 50.62 -41.70 25.16 51.70 2 0 11.89-999 ?-999 ?-999 ? O3 PO4 D 349 mTHR.D 242 -42.83 23.45 49.08 -42.81 22.70 49.74 -45.24 23.45 48.36 -46.09 24.01 47.66 -43.74 23.47 47.95 -43.43 22.21 47.07 2 0 13.67-999 ?-999 ?-999 ? O3 PO4 D 349 mALA~D 243 -45.53 22.84 49.50 -44.72 22.59 50.03 -47.95 23.69 49.94 -49.13 23.44 49.74 -46.90 22.56 49.93 -46.85 21.88 51.28 2 0 11.55-999 ?-999 ?-999 ? O3 PO4 D 349 mTHR~D 244 -47.54 24.93 50.15 -46.55 25.04 50.26 -49.33 26.20 48.93 -50.51 26.50 48.99 -48.51 26.01 50.22 -47.85 27.36 50.59 2 0 11.55-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU~D 245 -48.69 26.03 47.78 -47.72 25.77 47.87 -50.51 25.23 46.29 -51.64 25.66 46.06 -49.36 26.22 46.51 -48.34 26.20 45.37 3 0 15.35-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO~D 246 -50.24 23.91 46.34 -49.29 23.64 46.47 -52.49 23.15 47.25 -53.62 22.76 46.98 -51.37 22.99 46.20 -50.72 21.60 46.27 3 0 14.73-999 ?-999 ?-999 ? O5 PG4 D 350 mLEU~D 247 -52.18 23.69 48.44 -51.21 23.91 48.56 -54.16 24.99 48.98 -55.39 24.87 49.11 -53.21 23.91 49.45 -52.60 24.29 50.79 3 0 13.35-999 ?-999 ?-999 ? O1 PO4 D 349 mILE~D 248 -53.57 26.05 48.45 -52.57 26.00 48.45 -55.07 26.79 46.64 -56.28 27.06 46.51 -54.31 27.19 47.90 -53.33 28.37 47.60 3 0 15.54-999 ?-999 ?-999 ? O1 PO4 D 349 mARG~D 249 -54.38 26.14 45.72 -53.42 25.99 45.95 -56.10 24.69 44.71 -57.20 24.83 44.20 -55.00 25.71 44.48 -53.93 25.15 43.53 2 0 17.11-999 ?-999 ?-999 ? O5 PG4 D 350 mGLY~D 250 -55.80 23.66 45.49 -54.87 23.68 45.87 -57.99 23.02 46.55 -59.08 22.54 46.27 -56.76 22.61 45.76-999.99-999.99-999.99 1 0 14.38-999 ?-999 ?-999 ? O5 PG4 D 350 mSER~D 251 -57.82 23.91 47.53 -56.89 24.26 47.64 -59.72 25.54 47.86 -60.83 25.76 48.33 -58.95 24.32 48.36 -58.51 24.57 49.81 2 0 17.08-999 ?-999 ?-999 ? O5 PG4 D 350 mGLN~D 252 -59.18 26.32 46.93 -58.29 26.01 46.60 -60.40 28.30 47.67 -61.59 28.51 47.82 -59.87 27.52 46.45 -61.02 27.14 45.49 2 0 19.55-999 ?-999 ?-999 ? O1 PO4 D 349 mPRO.D 253 -59.50 28.78 48.53 -58.54 28.67 48.25 -60.63 30.74 49.63 -60.29 31.52 48.74 -59.93 29.40 49.78 -58.60 29.62 50.52 3 0 17.56-999 ?-999 ?-999 ? O1 PO4 D 349 mTHR.D 254 -61.58 31.00 50.52 -61.76 30.25 51.16 -61.53 33.27 51.46 -61.66 34.48 51.30 -62.28 32.28 50.56 -63.72 32.08 51.05 2 0 19.72-999 ?-999 ?-999 ? O1 PO4 D 349 mGLN^D 255 -60.78 32.76 52.42 -60.80 31.76 52.47 -58.69 32.93 53.69 -58.61 31.70 53.72 -60.00 33.60 53.32 -60.74 33.93 54.63 2 0 17.28-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU^D 256 -57.68 33.75 53.96 -57.90 34.72 53.81 -56.14 33.96 55.78 -56.60 35.08 56.03 -56.39 33.30 54.44 -55.26 33.70 53.48 3 0 13.99-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL^D 257 -55.42 33.26 56.65 -55.19 32.34 56.34 -53.52 33.54 57.99 -53.07 32.40 57.92 -55.02 33.77 57.95 -55.71 33.03 59.12 3 0 11.86-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU^D 258 -52.77 34.63 58.07 -53.29 35.49 58.12 -50.74 34.38 59.50 -51.02 35.15 60.38 -51.30 34.57 58.09 -50.72 35.83 57.45 3 0 10.34-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL^D 259 -49.92 33.35 59.69 -49.74 32.82 58.86 -47.89 33.49 60.96 -47.22 33.35 59.93 -49.33 33.04 60.99 -49.48 31.52 61.33 3 0 7.57-999 ?-999 ?-999 ? O4 PO4 D 349 mHIS^D 260 -47.41 34.04 62.07 -48.05 34.06 62.84 -45.55 34.57 63.59 -46.29 34.93 64.50 -46.06 34.56 62.15 -46.05 35.99 61.61 3 0 8.73-999 ?-999 ?-999 ? O4 PO4 D 349 mARG^D 261 -44.31 34.14 63.81 -43.84 33.77 63.01 -43.14 35.64 65.33 -42.25 36.07 64.58 -43.72 34.23 65.14 -42.65 33.18 65.39 2 0 9.61-999 ?-999 ?-999 ? O4 PO4 D 349 mALA.D 262 -43.64 36.33 66.35 -44.33 35.85 66.88 -41.69 37.70 66.87 -41.17 36.87 67.60 -43.19 37.69 66.65 -43.90 38.22 67.91 2 0 13.36-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY.D 263 -40.99 38.62 66.20 -41.54 39.22 65.62 -38.69 37.99 65.32 -37.56 38.40 65.06 -39.54 38.74 66.34-999.99-999.99-999.99 1 0 15.57-999 ?-999 ?-999 ? O4 PO4 D 349 mGLN.D 264 -39.22 36.92 64.72 -40.17 36.73 64.99 -38.20 36.88 62.45 -39.13 37.42 61.85 -38.46 36.11 63.75 -39.18 34.79 63.47 2 0 13.48-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR.D 265 -36.93 36.94 62.05 -36.31 36.44 62.65 -35.82 36.81 59.77 -35.57 37.28 58.65 -36.48 37.67 60.85 -35.49 38.75 61.25 2 0 15.81-999 ?-999 ?-999 ? O4 PO4 D 349 mHIS.D 266 -35.52 35.56 60.10 -35.73 35.31 61.04 -35.57 33.29 59.29 -36.14 32.98 60.33 -34.92 34.64 59.15 -33.41 34.51 59.39 3 0 15.12-999 ?-999 ?-999 ? O4 PO4 D 349 mASN.D 267 -35.51 32.51 58.21 -35.07 32.95 57.43 -35.30 30.33 59.24 -34.12 30.58 59.51 -36.03 31.15 58.16 -35.75 30.56 56.76 2 0 12.65-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY.D 268 -36.00 29.38 59.85 -36.95 29.29 59.54 -34.33 27.58 60.42 -33.18 27.61 60.88 -35.40 28.55 60.91-999.99-999.99-999.99 1 0 11.79-999 ?-999 ?-999 ? O3 PO4 D 349 mASN.D 269 -34.71 26.72 59.47 -35.66 26.85 59.19 -32.73 26.26 58.02 -31.70 25.60 57.82 -33.83 25.69 58.91 -34.61 24.72 58.03 2 0 12.71-999 ?-999 ?-999 ? O3 PO4 D 349 mASN.D 270 -32.99 27.44 57.44 -33.87 27.83 57.71 -31.91 29.56 56.86 -32.37 30.43 56.13 -32.06 28.08 56.50 -32.60 27.92 55.07 2 0 15.53-999 ?-999 ?-999 ? O3 PO4 D 349 mPRO.D 271 -31.20 29.85 57.97 -30.79 29.05 58.40 -30.51 32.29 57.54 -30.65 33.48 57.83 -31.07 31.23 58.50 -30.19 31.07 59.74 3 0 17.08-999 ?-999 ?-999 ? O4 PO4 D 349 mHIS.D 272 -29.92 31.90 56.42 -29.79 30.91 56.34 -30.72 33.53 54.69 -30.62 34.63 54.15 -29.50 32.88 55.42 -28.52 32.26 54.42 3 0 19.84-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL.D 273 -31.87 32.87 54.73 -31.86 32.02 55.26 -33.87 34.26 54.96 -34.44 33.78 55.94 -33.05 33.35 54.03 -33.95 32.19 53.54 3 0 17.55-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO.D 274 -33.96 35.57 54.64 -33.47 35.88 53.83 -36.24 36.28 55.37 -36.73 35.70 54.39 -34.74 36.42 55.52 -34.35 37.84 55.06 3 0 17.28-999 ?-999 ?-999 ? O4 PO4 D 349 mILE.D 275 -36.96 36.81 56.36 -36.41 37.14 57.13 -38.69 38.38 56.03 -38.32 39.22 56.84 -38.42 36.91 56.32 -39.09 36.51 57.63 3 0 14.95-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO.D 276 -39.31 38.69 54.88 -39.54 37.93 54.28 -40.65 40.74 55.48 -41.36 40.02 56.19 -39.59 40.11 54.58 -40.11 40.08 53.13 3 0 17.53-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO~D 277 -40.76 42.08 55.47 -40.11 42.58 54.90 -43.16 42.12 55.97 -43.40 41.73 54.83 -41.80 42.72 56.28 -41.73 44.18 55.84 3 0 18.42-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU~D 278 -44.04 42.05 56.97 -43.72 42.47 57.82 -46.20 41.90 55.64 -46.82 41.07 54.98 -45.34 41.41 56.81 -46.14 41.41 58.13 3 0 16.35-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO~D 279 -46.28 43.22 55.40 -45.81 43.81 56.04 -46.56 43.07 52.90 -47.37 42.87 52.00 -47.04 43.68 54.23 -46.80 45.19 54.24 3 0 19.29-999 ?-999 ?-999 ? O4 PO4 D 349 mGLU~D 280 -45.27 42.77 52.78 -44.71 43.02 53.57 -45.09 40.66 51.56 -45.32 40.08 50.50 -44.74 42.13 51.57 -43.23 42.31 51.45 2 0 19.26-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL~D 281 -45.14 40.05 52.74 -44.90 40.62 53.53 -47.01 38.57 52.46 -47.41 37.66 51.72 -45.53 38.66 52.84 -45.26 38.06 54.25 3 0 15.59-999 ?-999 ?-999 ? O4 PO4 D 349 mILE~D 282 -47.79 39.53 52.93 -47.31 40.18 53.51 -49.46 39.78 51.11 -50.30 39.10 50.53 -49.24 39.61 52.62 -49.92 40.76 53.42 3 0 16.60-999 ?-999 ?-999 ? O4 PO4 D 349 mARG~D 283 -48.70 40.67 50.47 -48.08 41.18 51.06 -48.46 39.55 48.29 -49.15 39.16 47.33 -48.81 40.85 49.02 -47.89 41.99 48.55 2 0 19.68-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU~D 284 -47.40 38.88 48.73 -46.92 39.31 49.50 -48.13 36.58 48.12 -48.49 36.06 47.06 -46.99 37.62 48.13 -45.73 37.07 48.83 3 0 17.92-999 ?-999 ?-999 ? O4 PO4 D 349 mTYR~D 285 -48.69 36.29 49.28 -48.32 36.81 50.05 -51.03 35.62 48.63 -51.63 34.76 47.99 -49.76 35.27 49.39 -50.07 34.95 50.85 3 0 15.71-999 ?-999 ?-999 ? O4 PO4 D 349 mGLU~D 286 -51.43 36.88 48.67 -50.85 37.47 49.23 -52.41 37.21 46.44 -53.34 36.76 45.74 -52.60 37.34 47.96 -52.97 38.76 48.39 2 0 18.73-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR~D 287 -51.22 37.57 45.95 -50.60 37.93 46.65 -50.92 36.00 44.04 -51.47 35.71 42.97 -50.86 37.45 44.52 -49.42 37.98 44.25 2 0 21.05-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL~D 288 -50.35 35.11 44.83 -49.94 35.50 45.66 -51.76 33.14 44.53 -52.13 32.41 43.62 -50.33 33.67 44.53 -49.46 32.87 45.53 3 0 19.13-999 ?-999 ?-999 ? O4 PO4 D 349 mALA~D 289 -52.56 33.55 45.51 -52.14 34.19 46.15 -54.86 33.54 44.43 -55.75 32.80 44.02 -53.96 33.09 45.60 -54.57 33.53 46.91 2 0 18.95-999 ?-999 ?-999 ? O4 PO4 D 349 mSER~D 290 -54.64 34.75 43.92 -53.90 35.25 44.37 -54.84 34.85 41.47 -55.49 35.02 40.45 -55.41 35.28 42.81 -55.39 36.81 42.84 2 0 21.61-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY~D 291 -53.62 34.32 41.48 -53.22 34.20 42.39 -52.80 35.14 39.33 -52.88 35.00 38.11 -52.94 33.94 40.24-999.99-999.99-999.99 1 0 17.95-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY~D 292 -52.61 36.32 39.92 -52.54 36.27 40.91 -53.74 37.87 38.31 -53.60 38.47 37.25 -52.52 37.57 39.17-999.99-999.99-999.99 1 0 19.43-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY~D 293 -54.92 37.45 38.77 -54.87 37.00 39.66 -56.82 36.39 37.47 -57.92 36.47 36.94 -56.17 37.64 38.05-999.99-999.99-999.99 1 0 20.58-999 ?-999 ?-999 ? O1 PO4 C 349 mALA~D 294 -56.17 35.24 37.56 -55.27 35.30 38.00 -57.83 33.46 37.99 -58.81 32.85 37.55 -56.74 34.00 37.04 -55.63 32.95 36.83 2 0 18.14-999 ?-999 ?-999 ? O1 PO4 C 349 mPHE.D 295 -57.65 33.71 39.28 -56.81 34.22 39.48 -59.14 34.50 41.04 -58.57 35.59 41.00 -58.59 33.28 40.31 -57.88 32.35 41.30 3 0 20.80-999 ?-999 ?-999 ? O1 PO4 C 349 mGLY.D 296 -60.26 34.30 41.72 -60.63 33.38 41.67 -59.97 35.77 43.62 -59.30 34.92 44.19 -60.88 35.38 42.47-999.99-999.99-999.99 1 0 24.56-999 ?-999 ?-999 ? O1 PO4 C 349 mTHR.D 297 -59.94 37.07 43.91 -60.50 37.62 43.28 -59.44 36.93 46.30 -60.59 36.69 46.64 -59.18 37.67 45.00 -59.60 39.16 45.19 2 0 23.78-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL.D 298 -58.36 36.56 46.99 -57.49 36.77 46.54 -57.63 36.74 49.27 -56.40 36.79 49.17 -58.45 35.90 48.29 -57.89 34.48 48.25 3 0 20.27-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO.D 299 -58.30 37.40 50.22 -59.29 37.27 50.24 -57.02 37.57 52.41 -57.60 36.61 52.90 -57.56 38.25 51.16 -58.63 39.27 51.58 3 0 19.37-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL^D 300 -55.88 38.07 52.89 -55.44 38.72 52.28 -56.16 38.63 55.08 -56.02 39.84 54.99 -55.34 37.70 54.18 -53.82 37.99 54.30 3 0 16.30-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL^D 301 -57.03 38.04 55.90 -56.97 37.05 55.91 -57.49 39.22 58.10 -58.06 40.11 58.74 -57.99 38.81 56.72 -59.33 38.04 56.90 3 0 17.68-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY^D 302 -56.44 38.54 58.55 -56.11 37.83 57.93 -54.55 38.06 60.02 -54.22 37.16 59.24 -55.83 38.84 59.83-999.99-999.99-999.99 1 0 15.79-999 ?-999 ?-999 ? O4 PO4 D 349 mILE^D 303 -53.83 38.41 61.09 -54.24 39.15 61.62 -52.65 37.15 62.82 -53.13 37.78 63.77 -52.57 37.78 61.43 -51.42 38.81 61.40 3 0 13.15-999 ?-999 ?-999 ? O4 PO4 D 349 mALA^D 304 -52.22 35.89 62.89 -51.94 35.51 62.01 -50.72 35.26 64.53 -49.86 34.63 63.91 -52.16 35.15 64.14 -52.56 33.69 63.94 2 0 10.89-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU^D 305 -50.44 36.06 65.54 -51.23 36.50 65.97 -48.69 35.28 67.03 -49.36 35.22 68.05 -49.06 36.27 65.95 -48.90 37.69 66.49 3 0 11.42-999 ?-999 ?-999 ? O4 PO4 D 349 mASN^D 306 -47.64 34.50 66.81 -47.21 34.62 65.92 -46.26 34.35 68.77 -45.19 34.81 68.37 -47.16 33.56 67.83 -46.44 32.39 67.16 2 0 9.84-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR.D 307 -46.70 34.53 70.02 -47.58 34.08 70.20 -45.52 34.48 72.23 -45.11 35.05 73.23 -45.94 35.31 71.02 -46.79 36.52 71.54 2 0 13.18-999 ?-999 ?-999 ? O2 PO4 D 349 mALA.D 308 -45.59 33.16 72.14 -45.84 32.84 71.22 -43.99 32.51 74.02 -43.91 32.32 75.23 -45.31 32.26 73.28 -45.38 30.82 72.81 2 0 12.52-999 ?-999 ?-999 ? O2 PO4 D 349 mHIS.D 309 -42.98 32.93 73.29 -43.21 33.03 72.32 -41.55 34.56 74.58 -40.50 34.86 75.14 -41.66 33.21 73.85 -40.63 33.18 72.71 3 0 14.45-999 ?-999 ?-999 ? O2 PO4 D 349 mLEU.D 310 -42.61 35.37 74.56 -43.40 34.97 74.10 -43.45 36.74 76.43 -44.34 35.91 76.59 -42.63 36.71 75.15 -43.29 37.70 74.18 3 0 17.37-999 ?-999 ?-999 ? O2 PO4 D 349 mASP~D 311 -43.15 37.69 77.33 -42.33 38.23 77.15 -45.32 38.51 77.97 -45.36 39.02 76.84 -44.01 37.88 78.50 -43.35 38.70 79.64 2 0 20.25-999 ?-999 ?-999 ? O2 PO4 D 349 mGLU~D 312 -46.38 38.46 78.77 -46.21 38.04 79.66 -47.63 40.44 77.92 -48.25 40.81 76.93 -47.67 38.97 78.34 -48.72 38.76 79.44 2 0 20.70-999 ?-999 ?-999 ? O2 PO4 D 349 mTYR~D 313 -46.91 41.27 78.66 -46.47 40.83 79.44 -46.23 42.88 76.94 -46.76 43.65 76.14 -46.80 42.69 78.35 -45.90 43.37 79.39 3 0 23.45-999 ?-999 ?-999 ? O2 PO4 D 349 mALA~D 314 -45.15 42.15 76.65 -44.84 41.57 77.40 -45.34 41.64 74.26 -45.41 42.18 73.15 -44.47 42.22 75.35 -43.13 41.48 75.40 2 0 21.44-999 ?-999 ?-999 ? O2 PO4 D 349 mALA~D 315 -46.01 40.53 74.57 -45.82 40.17 75.48 -47.95 40.92 73.15 -48.13 41.12 71.96 -46.93 39.91 73.63 -47.63 38.72 74.27 2 0 18.43-999 ?-999 ?-999 ? O4 PO4 D 349 mLYS~D 316 -48.63 41.57 74.09 -48.38 41.31 75.03 -49.11 43.68 72.88 -49.76 44.13 71.93 -49.65 42.56 73.75 -50.30 43.12 75.02 2 0 20.76-999 ?-999 ?-999 ? O4 PO4 D 349 mGLU~D 317 -47.90 44.11 73.21 -47.50 43.62 73.98 -46.84 44.77 71.09 -46.91 45.58 70.18 -47.23 45.18 72.51 -46.01 45.58 73.34 2 0 22.13-999 ?-999 ?-999 ? O4 PO4 D 349 mALA~D 318 -46.41 43.52 70.93 -46.34 43.01 71.79 -47.36 42.83 68.75 -47.31 43.04 67.53 -46.09 42.95 69.61 -45.44 41.57 69.77 2 0 18.84-999 ?-999 ?-999 ? O4 PO4 D 349 mILE~D 319 -48.48 42.48 69.37 -48.37 42.24 70.34 -50.09 43.87 68.20 -50.41 44.06 67.04 -49.76 42.46 68.67 -50.91 41.91 69.55 3 0 18.20-999 ?-999 ?-999 ? O4 PO4 D 349 mALA~D 320 -50.00 44.85 69.10 -49.70 44.54 70.00 -49.46 46.77 67.60 -49.96 47.48 66.73 -50.30 46.26 68.76 -50.08 47.15 69.98 2 0 21.82-999 ?-999 ?-999 ? O4 PO4 D 349 mHIS~D 321 -48.19 46.41 67.62 -47.92 45.85 68.40 -47.70 46.20 65.23 -47.74 46.90 64.23 -47.28 46.79 66.58 -45.88 46.30 66.95 3 0 21.47-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR~D 322 -48.00 44.90 65.21 -47.93 44.46 66.11 -49.66 44.80 63.36 -49.82 44.76 62.13 -48.40 44.20 64.00 -48.61 42.71 64.29 2 0 18.52-999 ?-999 ?-999 ? O4 PO4 D 349 mILE~D 323 -50.55 45.35 64.18 -50.30 45.29 65.15 -51.43 47.33 63.06 -51.97 47.68 62.00 -51.77 45.98 63.70 -52.80 46.17 64.84 3 0 20.76-999 ?-999 ?-999 ? O4 PO4 D 349 mALA~D 324 -50.52 48.07 63.70 -50.19 47.66 64.55 -49.34 49.22 61.86 -49.54 50.00 60.93 -50.08 49.37 63.19 -49.19 50.05 64.21 2 0 23.73-999 ?-999 ?-999 ? O4 PO4 D 349 mGLU~D 325 -48.49 48.20 61.78 -48.43 47.65 62.62 -48.55 47.37 59.42 -48.40 47.83 58.27 -47.71 47.91 60.58 -46.64 46.85 60.91 2 0 22.06-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR~D 326 -49.40 46.39 59.69 -49.46 46.14 60.66 -51.54 46.39 58.37 -51.99 46.42 57.23 -50.18 45.74 58.63 -50.41 44.22 58.91 2 0 20.34-999 ?-999 ?-999 ? O4 PO4 D 349 mGLY~D 327 -52.19 46.88 59.42 -51.69 46.81 60.28 -54.61 46.39 59.33 -55.74 46.65 58.93 -53.52 47.46 59.28-999.99-999.99-999.99 1 0 22.67-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU.D 328 -54.26 45.21 59.83 -53.31 45.15 60.14 -55.49 43.67 61.37 -54.74 44.00 62.28 -55.20 44.10 59.92 -54.60 42.88 59.21 3 0 20.06-999 ?-999 ?-999 ? O4 PO4 D 349 mPRO.D 329 -56.62 42.97 61.58 -57.24 42.93 60.80 -55.75 41.38 63.27 -55.20 40.67 62.43 -56.89 42.33 62.86 -58.15 41.51 62.59 3 0 19.24-999 ?-999 ?-999 ? O4 PO4 D 349 mCYH^D 330 -55.40 41.36 64.55 -55.92 41.98 65.15 -54.41 40.11 66.48 -54.86 40.88 67.31 -54.33 40.49 65.01 -52.98 41.14 64.72 2 0 16.68-999 ?-999 ?-999 ? O4 PO4 D 349 mTHR^D 331 -53.99 38.89 66.78 -53.76 38.33 65.99 -53.10 37.11 68.18 -52.79 36.55 67.12 -53.87 38.43 68.16 -55.24 38.22 68.84 2 0 15.71-999 ?-999 ?-999 ? O4 PO4 D 349 mASP~D 332 -52.76 36.65 69.37 -52.94 37.28 70.12 -53.41 34.51 69.92 -53.90 34.65 71.03 -52.17 35.32 69.52 -51.05 35.32 70.59 2 0 13.33-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL~D 333 -53.93 33.73 68.98 -53.41 33.69 68.13 -55.10 31.95 70.31 -56.08 31.69 71.01 -55.18 33.00 69.21 -55.74 32.34 67.90 3 0 13.16-999 ?-999 ?-999 ? O2 PO4 D 349 mVAL~D 334 -53.94 31.33 70.43 -53.24 31.62 69.78 -53.72 31.00 72.80 -54.34 30.52 73.75 -53.73 30.33 71.44 -52.41 29.59 71.18 3 0 11.93-999 ?-999 ?-999 ? O2 PO4 D 349 mARG~D 335 -53.05 32.14 72.87 -52.69 32.46 72.00 -54.05 33.68 74.57 -54.39 33.64 75.75 -52.87 32.87 74.11 -51.65 33.79 73.96 2 0 14.71-999 ?-999 ?-999 ? O2 PO4 D 349 mPHE~D 336 -54.66 34.43 73.67 -54.29 34.34 72.74 -57.15 34.90 73.43 -58.17 35.51 73.75 -55.79 35.29 74.03 -55.45 36.74 73.67 3 0 17.47-999 ?-999 ?-999 ? O2 PO4 D 349 mGLY~D 337 -57.19 33.88 72.58 -56.31 33.46 72.40 -58.62 33.79 70.52 -58.10 34.79 70.07 -58.47 33.44 71.99-999.99-999.99-999.99 1 0 16.88-999 ?-999 ?-999 ? O2 PO4 D 349 mALA~D 338 -59.40 32.98 69.80 -59.84 32.28 70.36 -60.57 34.17 67.86 -60.61 34.46 66.67 -59.57 33.12 68.34 -59.94 31.78 67.75 2 0 15.73-999 ?-999 ?-999 ? O1 PO4 D 349 mASP~D 339 -61.33 34.77 68.79 -61.10 34.50 69.72 -62.04 36.87 67.47 -62.77 37.11 66.52 -62.39 35.74 68.44 -63.02 36.35 69.71 2 0 19.34-999 ?-999 ?-999 ? O1 PO4 D 349 mVAL~D 340 -60.96 37.58 67.74 -60.46 37.29 68.56 -60.45 38.21 65.42 -61.06 38.80 64.54 -60.55 38.68 66.88 -59.21 39.33 67.38 3 0 19.37-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU~D 341 -59.71 37.12 65.20 -59.30 36.74 66.03 -60.74 35.85 63.30 -60.97 35.88 62.09 -59.52 36.56 63.85 -58.31 35.62 63.80 3 0 16.61-999 ?-999 ?-999 ? O4 PO4 D 349 mLEU~D 342 -61.51 35.18 64.16 -61.21 35.19 65.11 -63.67 35.57 63.15 -64.25 35.38 62.10 -62.71 34.51 63.68 -63.37 33.65 64.75 3 0 17.79-999 ?-999 ?-999 ? O1 PO4 D 349 mASP~D 343 -63.82 36.68 63.87 -63.33 36.69 64.74 -64.17 38.23 61.99 -64.96 38.31 61.05 -64.65 37.78 63.37 -64.64 38.99 64.31 2 0 21.32-999 ?-999 ?-999 ? O1 PO4 D 349 mALA~D 344 -62.86 38.49 61.87 -62.34 38.34 62.71 -62.59 38.03 59.44 -62.97 38.49 58.35 -62.25 38.94 60.61 -60.77 39.06 60.76 2 0 20.12-999 ?-999 ?-999 ? O4 PO4 D 349 mVAL~D 345 -62.46 36.73 59.68 -62.11 36.51 60.59 -64.26 35.71 58.33 -64.64 35.72 57.15 -62.79 35.71 58.69 -62.46 34.29 59.24 3 0 18.79-999 ?-999 ?-999 ? O1 PO4 D 349 mMETD 346 -65.10 35.69 59.36 -64.66 35.81 60.25 -67.26 36.74 58.61 -68.35 36.59 58.05 -66.52 35.52 59.18 -67.16 35.05 60.49 2 0 21.59-999 ?-999 ?-999 ? O1 PO4 D 349 mGLN~D 347 -66.68 37.94 58.73 -65.79 37.94 59.20 -66.74 39.63 56.88 -67.12 40.69 56.39 -67.33 39.13 58.19 -67.47 40.23 59.26 2 0 24.48-999 ?-999 ?-999 ? O1 PO4 D 349 mASN.D 348 -65.84 38.85 56.28 -65.60 38.02 56.78 -66.29 39.06 53.85 -66.45 39.93 52.99 -65.26 39.22 54.99 -64.04 38.36 54.66 2 0 23.59-999 ?-999 ?-999 ? O4 PO4 D 349