HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 02-DEC-09 3KXA COMPND PUTATIVE UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 FRAGMENT: RESIDUES IN UNP 13-145; COMPND 5 SYNONYM: NGO0477 PROTEIN; COMPND 6 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA GONORRHOEAE; SOURCE 3 ORGANISM_TAXID: 242231; SOURCE 4 STRAIN: FA1090; SOURCE 5 GENE: NGO0477; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: B834(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: OPPF1366 AUTHOR J.REN,S.SAINSBURY,J.E.NETTLESHIP,R.J.OWENS,OXFORD PROTEIN PRODUCTION AUTHOR 2 FACILITY (OPPF) HET MSE A 45 8 HET MSE A 70 8 HET MSE A 130 8 HET MSE B 45 8 HET MSE B 70 8 HET MSE B 130 8 HET MSE C 45 8 HET MSE C 70 8 HET MSE C 130 8 HET MSE D 45 8 HET MSE D 70 8 HET MSE D 130 8 HET ASN A 140 9 HET CL A 134 1 HET ASN B 140 9 HET CL A 135 1 HET ASN C 140 9 HET CL A 136 1 HET ASN D 140 9 HET CL A 137 1 HET CL A 138 1 HET UNX A 201 1 HET UNX A 203 1 HET UNX A 202 1 HET UNX A 204 1 HET UNX A 205 1 HET UNX A 206 1 HET UNX A 207 1 HET UNX A 208 1 HET UNX A 209 1 HET UNX A 210 1 HET UNX A 211 1 HET UNX C 212 1 HET UNX C 214 1 HET UNX C 213 1 HET UNX C 215 1 HET UNX C 216 1 HET UNX C 217 1 HET UNX C 218 1 HET UNX C 219 1 HET UNX C 220 1 HET UNX C 221 1 HET UNX C 222 1 HET CL B 134 1 HET CL B 135 1 HET CL C 134 1 HET CL C 135 1 HET CL C 136 1 HET CL C 137 1 HET CL C 138 1 HET CL C 139 1 SSBOND 1 CYS A 8 CYS A 17 1555 1555 2.06 SSBOND 2 CYS B 8 CYS B 17 1555 1555 2.05 SSBOND 3 CYS C 8 CYS C 17 1555 1555 2.05 SSBOND 4 CYS D 8 CYS D 17 1555 1555 2.05 SITE 1 AC1 4 LYS A 7 LEU A 9 LYS A 16 VAL A 18 SITE 1 AC2 4 LEU B 9 LYS B 16 VAL B 18 LYS B 19 SITE 1 AC3 6 LYS C 7 LEU C 9 LYS C 16 CYS C 17 SITE 1 AC4 4 LEU D 9 LYS D 16 VAL D 18 LYS D 19 SITE 1 AC5 1 LYS A 42 SITE 1 AC6 1 MSE A 70 SITE 1 AC7 2 LEU A 117 ASN C 110 SITE 1 AC8 2 MSE A 130 LYS D 7 SITE 1 AC9 2 ARG A 92 SER A 96 SITE 1 BC1 2 LYS B 7 MSE C 130 SITE 1 BC2 1 MSE B 70 SITE 1 BC3 1 MSE C 70 SITE 1 BC4 2 ASN A 110 LEU C 117 SITE 1 BC5 1 MSE D 70 SITE 1 BC6 1 LYS C 42 SITE 1 BC7 1 ARG C 92 SITE 1 BC8 3 LYS C 97 GLN C 98 SER C 99 mILE.A 1 47.41 87.44 89.05 48.02 87.50 89.84 46.89 88.44 86.85 46.40 89.58 86.94 46.49 87.35 87.87 44.99 87.47 88.31 3 0 14.45-999 ?-999 ?-999 ? OXT ASN C 140 mPRO.A 2 47.79 88.10 85.89 47.97 87.11 85.85 48.03 89.03 83.49 47.23 88.18 83.08 48.45 89.05 84.98 49.92 88.64 85.09 3 0 11.74-999 ?-999 ?-999 ? OXT ASN C 140 mVAL.A 3 48.58 89.97 82.71 49.09 90.65 83.23 49.81 90.40 80.58 50.44 91.37 81.02 48.47 90.00 81.23 47.35 90.98 80.72 3 0 8.21-999 ?-999 ?-999 ? OXT ASN C 140 mTHR^A 4 50.24 89.66 79.56 49.66 88.87 79.37 51.28 89.79 77.29 50.58 88.87 76.86 51.46 89.99 78.79 52.67 89.15 79.22 2 0 8.51-999 ?-999 ?-999 ? OXT ASN C 140 mHIS^A 5 51.94 90.64 76.50 52.58 91.23 76.98 52.81 89.93 74.29 54.00 90.20 74.47 51.73 90.67 75.05 51.62 92.11 74.54 3 0 7.13-999 ?-999 ?-999 ? N ASN C 140 mILE^A 6 52.38 89.00 73.43 51.39 88.90 73.41 53.10 88.40 71.11 51.97 88.50 70.63 53.30 88.20 72.62 53.22 86.68 72.95 3 0 7.19-999 ?-999 ?-999 ? N ASN A 140 mLYS^A 7 54.22 88.47 70.38 55.06 88.42 70.91 53.89 87.23 68.30 54.55 86.23 68.61 54.18 88.59 68.93 55.51 89.14 68.40 2 0 -4.36-999 ?-999 ?-999 ? N ASN A 140s mCSS^A 8 52.89 87.20 67.43 52.41 88.07 67.32 52.51 86.18 65.20 52.25 87.28 64.70 52.53 85.98 66.72 51.18 85.44 67.20 2 0 3.90-999 ?-999 ?-999 ? N ASN A 140 mLEU^A 9 52.77 85.09 64.48 52.99 84.29 65.03 51.40 84.63 62.52 50.97 83.51 62.81 52.76 85.09 63.03 53.84 84.14 62.50 3 0 -4.40-999 ?-999 ?-999 ? CB ASN A 140s mARG^A 10 50.73 85.50 61.76 51.11 86.42 61.78 49.91 84.94 59.51 50.29 85.90 58.83 49.55 85.11 60.99 48.42 86.13 61.16 2 0 8.05-999 ?-999 ?-999 ? CB ASN A 140 mILE.A 11 49.77 83.72 59.03 49.36 83.07 59.66 49.08 82.60 56.96 48.97 81.37 57.05 50.19 83.37 57.68 51.57 82.62 57.69 3 0 9.38-999 ?-999 ?-999 ? OXT ASN A 140 mASN.A 12 48.24 83.36 56.25 48.42 84.34 56.35 46.18 81.93 56.21 46.17 80.70 56.07 47.16 82.81 55.43 47.73 82.08 54.20 2 0 12.78-999 ?-999 ?-999 ? UNK UNX C 214 mGLY.A 13 45.38 82.58 57.05 45.58 83.56 57.12 44.79 80.93 58.85 44.07 79.97 59.17 44.31 81.93 57.80-999.99-999.99-999.99 1 0 10.61-999 ?-999 ?-999 ? UNK UNX C 215 mGLN.A 14 45.99 81.15 59.37 46.42 82.00 59.06 47.54 81.00 61.24 48.35 81.80 60.76 46.60 80.23 60.32 47.35 79.15 59.55 2 0 7.39-999 ?-999 ?-999 ? UNK UNX C 214 mILE^A 15 47.41 80.78 62.54 46.71 80.11 62.79 49.36 80.57 64.07 49.09 79.45 64.48 48.26 81.47 63.51 47.46 82.10 64.66 3 0 4.98-999 ?-999 ?-999 ? UNK UNX C 215 mLYS^A 16 50.59 81.09 64.06 50.62 82.02 63.68 52.41 81.28 65.64 53.00 82.32 65.33 51.78 80.40 64.56 52.77 80.21 63.40 2 0 -4.14-999 ?-999 ?-999 ? ND2 ASN A 140s mCSS.A 17 52.27 80.88 66.90 51.79 80.00 67.00 54.03 81.04 68.61 54.95 81.72 69.05 52.77 81.67 68.02 51.70 81.78 69.10 2 0 4.09-999 ?-999 ?-999 ? ND2 ASN A 140 mVAL.A 18 54.03 79.72 68.59 53.22 79.32 68.16 56.26 78.88 68.14 56.06 78.56 66.96 55.10 78.93 69.13 54.54 77.53 69.43 3 0 -4.38-999 ?-999 ?-999 ? ND2 ASN A 140s mLYS.A 19 57.47 79.22 68.59 57.48 79.60 69.52 59.53 77.90 68.34 60.41 78.16 69.16 58.66 79.03 67.77 59.45 80.33 67.58 2 0 4.24-999 ?-999 ?-999 ? ND2 ASN A 140 mPRO.A 20 59.27 76.64 67.93 58.49 76.52 67.30 61.53 75.71 67.85 61.72 75.79 66.62 60.12 75.55 68.41 59.45 74.28 67.85 3 0 7.61-999 ?-999 ?-999 ? ND2 ASN A 140 mILE.A 21 62.50 75.77 68.75 62.16 75.72 69.68 64.51 74.65 67.73 64.33 73.52 68.21 63.91 75.90 68.40 64.72 76.35 69.63 3 0 9.51-999 ?-999 ?-999 ? OD1 ASN A 140 mSER.A 22 65.21 74.87 66.62 65.57 75.80 66.55 66.89 73.39 65.34 67.46 73.76 64.30 65.43 73.82 65.60 64.76 74.25 64.28 2 0 11.32-999 ?-999 ?-999 ? OD1 ASN A 140 mPRO.A 23 67.48 72.60 66.26 66.95 72.41 67.09 68.77 70.58 65.70 69.06 69.74 66.56 68.83 72.07 66.04 69.49 72.28 67.40 3 0 10.95-999 ?-999 ?-999 ? CL CL B 135 mASN.A 24 68.40 70.28 64.46 68.31 71.07 63.86 69.19 67.90 64.53 68.85 66.82 65.03 68.15 68.89 64.02 68.06 68.82 62.48 2 0 10.50-999 ?-999 ?-999 ? CL CL B 135 mTHR.A 25 70.45 68.30 64.42 70.56 69.22 64.06 71.72 67.38 66.33 72.34 68.24 66.96 71.57 67.45 64.81 72.88 67.87 64.09 2 0 9.11-999 ?-999 ?-999 ? CL CL B 135 mTHR~A 26 71.11 66.34 66.90 70.48 65.86 66.29 72.14 64.63 68.32 72.00 63.81 67.41 71.36 65.95 68.29 70.06 65.81 69.10 2 0 5.36-999 ?-999 ?-999 ? CL CL B 135 mPRO~A 27 72.97 64.42 69.37 72.90 65.12 70.08 73.24 61.88 69.24 73.79 61.05 68.52 73.89 63.26 69.45 74.48 63.38 70.86 3 0 5.25-999 ?-999 ?-999 ? CL CL B 135 mALA~A 28 72.09 61.63 69.87 71.78 62.37 70.47 70.96 60.21 68.21 71.16 59.14 67.63 71.36 60.38 69.67 70.15 60.32 70.58 2 0 4.80-999 ?-999 ?-999 ? CL CL B 135 mALA~A 29 70.42 61.27 67.61 70.27 62.06 68.20 71.34 61.05 65.35 71.39 60.16 64.50 70.08 61.25 66.19 69.35 62.54 65.78 2 0 7.14-999 ?-999 ?-999 ? CL CL B 135 mGLU~A 30 72.36 61.86 65.62 72.15 62.57 66.29 74.19 60.29 65.03 74.74 59.79 64.04 73.66 61.73 64.98 74.65 62.64 65.69 2 0 8.96-999 ?-999 ?-999 ? CL CL B 135 mHIS~A 31 74.01 59.62 66.17 73.49 60.14 66.86 73.89 57.20 65.51 74.60 56.49 64.79 74.52 58.27 66.40 74.38 57.86 67.87 3 0 9.59-999 ?-999 ?-999 ? CL CL B 135 mILE~A 32 72.57 57.08 65.58 72.14 57.69 66.25 72.06 56.37 63.27 72.20 55.43 62.50 71.80 56.13 64.76 70.29 56.26 65.04 3 0 9.47-999 ?-999 ?-999 ? CL CL A 135 mGLU~A 33 72.11 57.64 62.88 71.92 58.31 63.59 73.78 57.33 61.10 73.85 56.68 60.06 72.44 57.98 61.51 72.47 59.50 61.35 2 0 10.23-999 ?-999 ?-999 ? CL CL A 134 mHIS~A 34 74.81 57.47 61.93 74.61 58.00 62.75 76.08 55.36 61.62 76.70 54.72 60.76 76.12 56.88 61.62 77.25 57.42 62.52 3 0 12.60-999 ?-999 ?-999 ? CL CL A 134 mVAL~A 35 75.33 54.79 62.55 74.93 55.44 63.19 74.46 52.78 61.34 74.86 51.72 60.83 75.12 53.34 62.61 74.28 52.96 63.85 3 0 12.24-999 ?-999 ?-999 ? CL CL A 135 mARG~A 36 73.46 53.51 60.83 73.26 54.34 61.35 73.51 53.38 58.33 73.04 53.02 57.25 72.74 53.11 59.62 71.40 53.83 59.54 2 0 8.72-999 ?-999 ?-999 ? CL CL A 134 mLYS.A 37 74.65 54.05 58.43 74.88 54.33 59.36 76.19 53.04 56.76 76.57 52.93 55.60 75.49 54.32 57.26 76.51 55.41 57.59 2 0 9.74-999 ?-999 ?-999 ? CL CL A 134 mASN~A 38 76.36 52.08 57.66 76.17 52.35 58.61 75.54 49.97 56.79 74.54 49.88 57.52 76.77 50.75 57.27 77.46 50.07 58.46 2 0 11.68-999 ?-999 ?-999 ? CL CL A 134 mPRO~A 39 75.59 49.43 55.56 76.45 49.55 55.07 74.15 47.42 55.73 73.01 46.97 55.77 74.43 48.72 55.00 74.86 48.43 53.57 3 0 10.18-999 ?-999 ?-999 ? CL CL A 134 mARG~A 40 75.19 46.84 56.31 76.04 47.35 56.23 74.37 45.75 58.33 73.54 44.92 58.72 75.07 45.56 56.99 76.45 44.92 57.17 2 0 13.08-999 ?-999 ?-999 ? CL CL A 134 mARG~A 41 74.71 46.84 59.02 75.46 47.36 58.61 72.57 47.64 59.96 71.66 47.21 60.67 74.03 47.25 60.25 74.76 48.42 60.93 2 0 12.49-999 ?-999 ?-999 ? CL CL A 134 mLYS~A 42 72.38 48.44 58.92 73.21 48.66 58.41 70.08 47.81 58.36 68.96 47.84 58.87 71.06 48.96 58.56 71.11 49.79 57.28 2 0 -8.82-999 ?-999 ?-999 ? CL CL A 134s mALA~A 43 70.53 46.79 57.63 71.45 46.93 57.27 69.35 44.90 58.70 68.16 44.64 58.93 69.74 45.60 57.39 70.50 44.65 56.47 2 0 10.40-999 ?-999 ?-999 ? CL CL A 134 mALA~A 44 70.34 44.62 59.54 71.25 44.89 59.23 68.93 44.65 61.53 67.98 43.98 61.96 70.08 43.95 60.81 71.33 43.92 61.67 2 0 11.65-999 ?-999 ?-999 ? CL CL A 135 mMETA 45 69.02 45.99 61.61 69.84 46.36 61.19 66.66 46.70 61.52 65.61 46.52 62.16 68.00 46.82 62.24 68.42 48.29 62.25 2 0 7.84-999 ?-999 ?-999 ? CL CL A 135 mASP~A 46 66.71 46.78 60.19 67.64 46.92 59.84 64.72 45.40 59.56 63.51 45.45 59.72 65.53 46.69 59.33 65.90 46.85 57.85 2 0 8.19-999 ?-999 ?-999 ? CL CL A 135 mARG~A 47 65.41 44.27 59.59 66.39 44.38 59.42 64.12 42.92 61.22 63.05 42.34 61.38 64.77 42.98 59.84 65.77 41.82 59.68 2 0 10.74-999 ?-999 ?-999 ? CL CL A 135 mALA~A 48 64.78 43.52 62.22 65.69 43.87 61.98 62.92 44.52 63.50 61.89 44.15 64.05 64.19 43.65 63.55 65.20 44.20 64.53 2 0 8.94-999 ?-999 ?-999 ? CL CL A 135 mALA~A 49 63.00 45.66 62.82 63.90 45.84 62.41 60.65 45.85 62.06 59.51 46.04 62.50 61.86 46.57 62.68 62.24 47.80 61.86 2 0 6.31-999 ?-999 ?-999 ? CL CL A 135 mALA~A 50 60.91 45.02 61.05 61.88 44.93 60.84 59.16 43.32 61.25 57.94 43.25 61.29 59.86 44.30 60.33 60.43 43.57 59.12 2 0 9.75-999 ?-999 ?-999 ? CL CL A 135 mARG~A 51 59.96 42.57 61.99 60.94 42.72 61.82 58.57 42.30 64.00 57.49 41.78 64.33 59.45 41.61 62.96 60.62 40.90 63.64 2 0 11.55-999 ?-999 ?-999 ? CL CL A 135 mILE~A 52 59.02 43.46 64.50 59.91 43.73 64.15 57.00 44.82 64.82 55.94 44.90 65.45 58.26 44.24 65.47 59.11 45.37 66.09 3 0 9.55-999 ?-999 ?-999 ? CL CL A 135 mALA~A 53 57.11 45.21 63.55 58.02 45.10 63.15 54.82 44.73 62.72 53.64 45.12 62.72 55.95 45.75 62.85 56.33 46.32 61.50 2 0 9.94-999 ?-999 ?-999 ? CL CL A 135 mASP~A 54 55.17 43.44 62.62 56.16 43.31 62.58 53.39 42.27 63.87 52.16 42.17 63.86 54.19 42.33 62.58 54.87 40.98 62.34 2 0 13.62-999 ?-999 ?-999 ? CL CL A 135 mLYS~A 55 54.11 42.34 64.99 55.10 42.39 64.84 52.58 43.57 66.48 51.56 43.49 67.17 53.50 42.35 66.31 54.59 42.30 67.39 2 0 14.02-999 ?-999 ?-999 ? CL CL A 135 mILE~A 56 52.95 44.69 65.86 53.83 44.62 65.38 50.85 45.71 65.05 49.76 46.01 65.53 52.13 45.90 65.88 52.92 47.14 65.40 3 0 12.82-999 ?-999 ?-999 ? CL CL A 135 mALA~A 57 50.99 45.19 63.83 51.93 44.95 63.60 48.79 44.06 63.51 47.59 44.35 63.44 49.84 45.00 62.94 50.31 44.52 61.55 2 0 15.28-999 ?-999 ?-999 ? CL CL A 135 mLEU~A 58 49.25 42.94 64.08 50.25 42.87 64.07 47.69 42.45 65.91 46.50 42.21 66.13 48.38 41.92 64.67 49.21 40.69 65.04 3 0 15.96-999 ?-999 ?-999 ? OXT ASN B 140 mLYS~A 59 48.45 43.17 66.73 49.40 43.28 66.43 46.88 44.82 67.67 45.91 44.95 68.42 47.94 43.75 67.96 49.09 44.35 68.78 2 0 13.31-999 ?-999 ?-999 ? CB ASN B 140 mALA~A 60 47.05 45.56 66.58 47.72 45.20 65.93 45.13 46.71 65.40 44.41 47.71 65.22 46.30 46.79 66.37 47.24 47.90 65.96 2 0 10.85-999 ?-999 ?-999 ? OXT ASN B 140 mGLY~A 61 44.92 45.55 64.79 45.56 44.82 65.02 44.26 45.23 62.40 43.59 44.56 61.62 43.81 45.40 63.84-999.99-999.99-999.99 1 0 11.62-999 ?-999 ?-999 ? OXT ASN B 140 mGLY.A 62 45.38 45.85 62.06 45.81 46.35 62.82 47.12 46.75 60.65 47.57 47.24 61.69 45.95 45.79 60.72-999.99-999.99-999.99 1 0 14.58-999 ?-999 ?-999 ? OXT ASN B 140 mGLU.A 63 47.60 47.02 59.44 47.13 46.56 58.69 48.37 49.28 59.82 47.35 49.87 59.46 48.74 47.92 59.26 49.10 48.05 57.78 2 0 14.91-999 ?-999 ?-999 ? CL CL A 136 mTHR~A 64 49.21 49.76 60.73 49.91 49.11 61.04 50.15 51.97 60.48 50.97 51.44 59.73 49.11 51.13 61.22 49.42 51.19 62.71 2 0 13.68-999 ?-999 ?-999 ? ND2 ASN B 140 mPHE~A 65 50.13 53.28 60.71 49.43 53.60 61.35 52.52 53.87 60.44 53.42 53.86 59.59 51.08 54.16 60.04 50.77 55.63 60.29 3 0 12.96-999 ?-999 ?-999 ? CL CL A 135 mVAL~A 66 52.73 53.64 61.72 51.91 53.74 62.30 54.47 51.95 61.66 55.58 51.83 61.17 54.04 53.29 62.24 54.04 53.21 63.77 3 0 9.39-999 ?-999 ?-999 ? CL CL A 135 mSER~A 67 53.57 50.97 61.72 52.71 51.25 62.16 54.37 49.65 59.80 55.45 49.09 59.54 53.79 49.62 61.22 52.46 48.85 61.26 2 0 10.29-999 ?-999 ?-999 ? CL CL A 135 mLEU~A 68 53.64 50.32 58.91 52.80 50.72 59.29 55.40 51.15 57.39 56.25 50.67 56.64 54.02 50.48 57.52 52.95 51.29 56.79 3 0 11.68-999 ?-999 ?-999 ? CL CL A 135 mARG~A 69 55.61 52.25 58.11 54.83 52.55 58.67 58.05 52.00 58.40 59.10 52.08 57.76 56.90 52.95 58.07 56.92 54.11 59.05 2 0 9.02-999 ?-999 ?-999 ? CL CL A 135 mMETA 70 57.82 51.12 59.38 56.90 51.19 59.77 59.12 49.07 58.82 60.29 48.74 58.62 58.80 50.15 59.85 58.35 49.51 61.17 2 0 -6.81-999 ?-999 ?-999 ? CL CL A 135s mLYS~A 71 58.10 48.53 58.17 57.21 48.90 58.44 59.07 47.96 55.94 59.72 47.16 55.29 58.29 47.48 57.16 56.96 46.87 56.72 2 0 10.16-999 ?-999 ?-999 ? CL CL A 135 mLYS~A 72 59.00 49.25 55.64 58.41 49.79 56.24 61.18 50.21 54.94 61.94 50.69 54.12 59.75 49.81 54.52 59.02 51.03 53.92 2 0 8.29-999 ?-999 ?-999 ? CL CL A 134 mGLY.A 73 61.52 50.01 56.21 60.78 49.64 56.78 63.19 51.79 56.91 64.35 52.20 56.74 62.86 50.32 56.70-999.99-999.99-999.99 1 0 6.32-999 ?-999 ?-999 ? CL CL A 134 mPHE.A 74 62.20 52.58 57.32 61.31 52.13 57.37 62.31 54.22 59.16 61.27 53.97 59.76 62.42 53.98 57.65 61.39 54.88 56.96 3 0 5.46-999 ?-999 ?-999 ? CL CL A 134 mTHR~A 75 63.38 54.71 59.77 64.24 54.60 59.28 62.45 56.63 60.90 62.50 57.25 59.83 63.25 55.34 61.07 64.61 55.75 61.64 2 0 4.58-999 ?-999 ?-999 ? CL CL A 135 mGLN~A 76 61.73 57.03 61.94 61.77 56.41 62.73 61.76 59.43 61.37 61.23 60.27 60.64 60.96 58.26 61.93 60.46 58.58 63.33 2 0 6.75-999 ?-999 ?-999 ? CL CL A 135 mSER~A 77 63.05 59.48 61.72 63.33 58.74 62.33 64.14 60.46 59.72 64.04 61.48 59.03 63.95 60.52 61.24 65.29 60.40 61.95 2 0 8.80-999 ?-999 ?-999 ? CL CL A 135 mGLU~A 78 64.39 59.25 59.22 64.42 58.54 59.91 63.38 59.32 56.96 63.47 60.00 55.94 64.61 59.00 57.79 65.01 57.54 57.56 2 0 5.95-999 ?-999 ?-999 ? CL CL A 134 mLEU~A 79 62.22 58.83 57.39 62.28 58.25 58.20 60.67 60.63 56.70 60.22 61.15 55.67 60.98 59.14 56.71 59.81 58.37 57.31 3 0 7.43-999 ?-999 ?-999 ? CL CL A 134 mALA~A 80 60.89 61.31 57.83 61.21 60.74 58.59 61.51 63.52 56.90 61.02 64.46 56.26 60.67 62.77 57.93 60.97 63.29 59.32 2 0 10.56-999 ?-999 ?-999 ? CL CL A 134 mTHR~A 81 62.76 63.07 56.75 63.00 62.31 57.35 63.27 63.38 54.32 63.23 64.28 53.50 63.68 63.66 55.77 65.11 63.23 56.03 2 0 9.42-999 ?-999 ?-999 ? CL CL A 134 mALA~A 82 62.95 62.13 54.04 63.07 61.50 54.81 61.21 62.43 52.28 61.04 62.70 51.09 62.47 61.70 52.72 62.21 60.22 52.74 2 0 8.00-999 ?-999 ?-999 ? CL CL A 134 mALA~A 83 60.31 62.75 53.22 60.62 62.60 54.16 58.88 64.81 53.00 57.79 65.38 52.88 58.99 63.29 52.87 57.88 62.57 53.68 2 0 11.27-999 ?-999 ?-999 ? CL CL A 134 mGLY.A 84 60.02 65.47 53.22 60.82 64.88 53.29 59.26 67.48 54.50 58.69 68.56 54.41 60.07 66.93 53.34-999.99-999.99-999.99 1 0 13.66-999 ?-999 ?-999 ? CL CL A 134 mLEU.A 85 59.20 66.71 55.59 59.72 65.86 55.51 59.38 67.25 57.99 60.49 66.70 58.01 58.46 67.07 56.78 57.42 65.99 57.10 3 0 14.54-999 ?-999 ?-999 ? CL CL A 138 mPRO~A 86 58.94 68.02 58.98 58.11 68.54 58.77 59.24 66.86 61.13 58.07 66.43 61.12 59.62 68.08 60.27 59.06 69.37 60.89 3 0 13.37-999 ?-999 ?-999 ? CL CL A 138 mGLN~A 87 60.23 66.31 61.84 61.09 66.82 61.76 59.05 65.21 63.81 58.28 64.28 64.07 60.08 65.09 62.65 61.46 64.67 63.17 2 0 12.73-999 ?-999 ?-999 ? CL CL A 138 mPRO~A 88 59.05 66.35 64.52 59.81 66.98 64.37 56.59 66.42 64.81 55.74 65.78 65.42 57.97 66.60 65.44 58.19 68.06 65.82 3 0 9.87-999 ?-999 ?-999 ? CL CL A 138 mTYR~A 89 56.37 66.98 63.62 57.15 67.50 63.26 54.82 65.36 62.55 53.69 64.87 62.67 55.08 66.82 62.93 55.00 67.71 61.69 3 0 8.03-999 ?-999 ?-999 ? CL CL A 138 mLEU~A 90 55.87 64.65 62.13 56.72 65.17 62.07 55.39 62.42 63.02 54.55 61.54 62.93 55.75 63.24 61.80 57.03 62.72 61.15 3 0 9.75-999 ?-999 ?-999 ? CL CL A 138 mSER~A 91 56.03 62.70 64.16 56.76 63.38 64.07 54.17 62.21 65.74 53.52 61.25 66.18 55.66 62.06 65.42 56.47 62.61 66.58 2 0 8.80-999 ?-999 ?-999 ? CL CL A 138 mARG~A 92 53.65 63.40 65.51 54.29 64.10 65.18 51.38 62.83 64.76 50.32 62.32 65.16 52.25 63.66 65.73 51.97 65.16 65.63 2 0 -5.09-999 ?-999 ?-999 ? CL CL A 138s mILE~A 93 51.83 62.69 63.52 52.68 63.19 63.34 51.06 60.42 62.93 50.04 59.74 62.72 51.14 61.89 62.51 51.81 62.03 61.11 3 0 7.11-999 ?-999 ?-999 ? CL CL A 138 mGLU~A 94 52.13 59.93 63.55 52.88 60.57 63.66 51.36 58.27 65.30 50.92 57.15 65.52 52.15 58.54 64.01 53.59 58.06 64.17 2 0 9.37-999 ?-999 ?-999 ? CL CL A 138 mASN~A 95 51.16 59.30 66.12 51.39 60.19 65.72 49.38 59.89 67.89 48.48 59.35 68.51 50.64 59.12 67.49 51.74 59.47 68.49 2 0 7.75-999 ?-999 ?-999 ? CL CL A 138 mSER~A 96 49.35 61.16 67.52 50.03 61.41 66.83 47.29 62.47 67.10 46.13 62.49 67.48 48.40 62.11 68.08 49.15 63.36 68.57 2 0 -4.48-999 ?-999 ?-999 ? CL CL A 138s mLYS.A 97 47.65 62.73 65.83 48.59 62.44 65.65 45.49 62.63 64.43 45.45 61.41 64.39 46.76 63.36 64.82 47.53 63.69 63.54 2 0 4.14-999 ?-999 ?-999 ? CL CL A 138 mGLN.A 98 44.45 63.40 64.13 44.66 64.38 64.18 42.92 62.77 62.24 42.17 61.90 61.78 43.14 62.87 63.76 42.04 63.69 64.40 2 0 7.08-999 ?-999 ?-999 ? CL CL A 138 mSER.A 99 43.56 63.65 61.47 44.03 64.38 61.96 44.83 64.01 59.34 45.69 64.57 60.00 43.55 63.53 60.01 42.35 64.24 59.40 2 0 9.00-999 ?-999 ?-999 ? CL CL A 138 mLEU.A 100 44.95 63.74 58.04 44.20 63.18 57.69 45.49 65.04 56.05 44.48 64.67 55.46 46.05 64.21 57.19 46.82 63.03 56.59 3 0 10.40-999 ?-999 ?-999 ? CL CL A 138 mGLN~A 101 46.12 66.17 55.76 46.81 66.44 56.43 46.24 66.08 53.33 47.19 65.28 53.41 45.83 66.91 54.54 46.60 68.23 54.52 2 0 11.96-999 ?-999 ?-999 ? CL CL A 136 mASP~A 102 45.54 66.27 52.21 44.82 66.96 52.28 47.31 65.66 50.58 47.95 64.67 50.24 45.84 65.51 51.00 44.90 65.90 49.85 2 0 9.44-999 ?-999 ?-999 ? CL CL A 136 mLYS~A 103 47.83 66.88 50.63 47.20 67.58 50.96 50.24 66.28 50.97 51.21 65.82 50.38 49.23 67.15 50.24 49.57 68.63 50.44 2 0 12.23-999 ?-999 ?-999 ? CL CL A 136 mTHR~A 104 49.98 66.05 52.26 49.13 66.47 52.57 50.80 63.78 52.80 51.85 63.12 52.70 50.84 65.27 53.15 50.42 65.45 54.61 2 0 12.40-999 ?-999 ?-999 ? CL CL A 136 mVAL~A 105 49.58 63.26 52.62 48.83 63.89 52.79 50.26 61.56 50.99 50.90 60.50 50.91 49.39 61.87 52.21 47.91 61.60 51.86 3 0 8.93-999 ?-999 ?-999 ? CL CL A 136 mGLN~A 106 50.30 62.52 50.07 49.77 63.34 50.29 52.56 62.41 49.05 53.27 61.53 48.57 51.04 62.35 48.83 50.56 63.33 47.77 2 0 9.90-999 ?-999 ?-999 ? CL CL A 136 mLYS~A 107 53.03 63.42 49.79 52.34 64.10 50.03 54.89 62.19 50.85 55.97 61.67 50.54 54.43 63.50 50.20 54.65 64.63 51.20 2 0 13.46-999 ?-999 ?-999 ? CL CL A 136 mLEU~A 108 54.06 61.67 51.76 53.22 62.19 51.90 54.30 59.21 51.57 55.15 58.33 51.66 54.36 60.42 52.48 53.39 60.23 53.65 3 0 12.61-999 ?-999 ?-999 ? CL CL A 136 mALA~A 109 53.28 59.17 50.71 52.66 59.95 50.77 54.36 57.94 48.88 54.87 56.83 48.66 53.11 58.09 49.76 51.87 58.33 48.92 2 0 10.40-999 ?-999 ?-999 ? CL CL A 136 mASN~A 110 54.84 59.08 48.38 54.31 59.89 48.65 57.26 58.67 48.28 58.01 57.85 47.77 56.02 59.14 47.54 56.23 60.56 46.99 2 0 -12.89-999 ?-999 ?-999 ? CL CL A 134s mALA~A 111 57.46 59.18 49.49 56.75 59.82 49.79 58.72 57.31 50.53 59.80 56.72 50.39 58.62 58.82 50.31 58.58 59.55 51.63 2 0 9.43-999 ?-999 ?-999 ? CL CL A 134 mLEU~A 112 57.59 56.69 50.85 56.80 57.30 50.90 57.26 54.43 49.85 57.35 53.21 49.90 57.49 55.26 51.11 56.33 54.98 52.05 3 0 9.30-999 ?-999 ?-999 ? CL CL A 134 mGLY~A 113 56.93 55.10 48.74 56.89 56.09 48.86 55.49 53.45 47.55 55.62 52.30 47.13 56.66 54.42 47.48-999.99-999.99-999.99 1 0 11.65-999 ?-999 ?-999 ? CL CL A 134 mVAL.A 114 54.36 53.91 48.10 54.45 54.85 48.45 51.97 54.06 47.79 52.17 55.26 47.68 53.12 53.14 48.19 52.88 52.56 49.62 3 0 10.96-999 ?-999 ?-999 ? CL CL A 136 mSER~A 115 50.78 53.51 47.56 50.75 52.52 47.71 49.12 55.22 48.25 49.39 54.94 49.42 49.64 54.31 47.13 48.50 53.41 46.61 2 0 7.46-999 ?-999 ?-999 ? CL CL A 136 mPRO~A 116 48.40 56.31 47.89 48.45 56.54 46.91 46.67 56.25 49.67 46.61 56.45 50.88 47.61 57.11 48.83 46.79 58.01 47.90 3 0 4.79-999 ?-999 ?-999 ? CL CL A 136 mLEU~A 117 45.99 55.29 49.02 46.16 55.25 48.04 45.75 53.60 50.84 45.18 53.47 51.93 45.06 54.38 49.73 44.37 53.41 48.78 3 0 -3.42-999 ?-999 ?-999 ? CL CL A 136s mGLU~A 118 46.96 53.11 50.58 47.27 53.24 49.64 48.07 53.33 52.80 47.76 52.96 53.95 47.75 52.43 51.60 49.02 51.84 51.01 2 0 7.14-999 ?-999 ?-999 ? CL CL A 136 mVAL~A 119 48.67 54.49 52.53 48.95 54.60 51.58 47.60 55.82 54.35 47.58 55.71 55.57 48.89 55.51 53.56 49.49 56.81 52.98 3 0 7.78-999 ?-999 ?-999 ? CL CL A 136 mARG~A 120 46.53 56.18 53.65 46.67 56.24 52.66 44.72 55.28 55.12 44.33 55.44 56.28 45.25 56.47 54.33 44.18 57.01 53.37 2 0 5.99-999 ?-999 ?-999 ? CL CL A 136 mALA~A 121 44.74 54.08 54.53 45.11 54.07 53.60 45.01 52.62 56.50 44.44 52.19 57.50 44.23 52.89 55.23 44.20 51.65 54.33 2 0 7.61-999 ?-999 ?-999 ? CL CL A 136 mALA~A 122 46.32 52.88 56.47 46.66 53.23 55.60 46.80 53.65 58.72 46.52 53.28 59.86 47.17 52.64 57.64 48.63 52.77 57.27 2 0 10.64-999 ?-999 ?-999 ? CL CL A 136 mPHE~A 123 46.80 54.92 58.37 47.07 55.08 57.42 45.11 55.68 60.00 45.04 55.79 61.22 46.44 55.98 59.28 46.35 57.28 58.50 3 0 11.05-999 ?-999 ?-999 ? CL CL A 136 mGLU~A 124 44.10 55.26 59.24 44.35 55.16 58.28 42.65 53.78 60.72 41.58 53.54 61.28 42.76 54.98 59.78 41.74 54.79 58.64 2 0 11.06-999 ?-999 ?-999 ? CL CL A 136 mARG~A 125 43.74 53.02 60.88 44.53 53.31 60.33 43.91 52.27 63.25 43.84 51.43 64.14 43.75 51.86 61.79 44.83 50.87 61.40 2 0 10.82-999 ?-999 ?-999 ? OXT ASN B 140 mARG~A 126 44.12 53.55 63.49 44.30 54.08 62.66 42.67 54.32 65.32 42.48 54.80 66.43 44.10 54.14 64.81 44.78 55.51 64.79 2 0 7.91-999 ?-999 ?-999 ? ND2 ASN B 140 mTYR~A 127 41.67 53.97 64.51 41.96 53.67 63.60 39.62 52.67 65.08 40.19 51.65 64.68 40.27 54.04 64.94 39.44 54.91 64.01 3 0 6.69-999 ?-999 ?-999 ? OXT ASN B 140 mGLU.A 128 38.43 52.67 65.67 38.12 53.57 65.97 36.31 51.65 65.18 35.43 52.29 65.74 37.67 51.46 65.85 37.49 51.19 67.34 2 0 5.63-999 ?-999 ?-999 ? OXT ASN B 140 mTYR.A 129 36.15 51.10 63.98 36.95 50.59 63.65 33.89 50.17 63.59 34.19 49.26 64.36 34.91 51.24 63.22 35.19 51.15 61.73 3 0 8.84-999 ?-999 ?-999 ? CL CL A 137 mMETA 130 32.69 50.27 63.03 32.61 51.05 62.41 30.55 49.42 62.17 30.16 50.52 61.77 31.59 49.33 63.28 30.95 49.62 64.64 2 0 -5.70-999 ?-999 ?-999 ? CL CL A 137s mGLU.A 131 30.09 48.28 61.65 30.47 47.45 62.06 27.99 47.31 60.80 26.92 47.68 61.29 29.12 48.30 60.55 29.81 48.02 59.21 2 0 5.74-999 ?-999 ?-999 ? CL CL A 137 mILE.B 1 30.22 58.33 48.40 30.03 57.75 47.61 29.56 58.79 50.76 28.44 59.29 50.87 30.49 59.20 49.59 30.33 60.72 49.24 3 0 12.58-999 ?-999 ?-999 ? CL CL A 136 mPRO.B 2 30.03 57.86 51.63 30.96 57.54 51.46 29.56 57.96 54.08 30.39 58.87 54.16 29.19 57.36 52.72 29.51 55.87 52.72 3 0 12.38-999 ?-999 ?-999 ? OXT ASN D 140 mVAL.B 3 28.94 57.43 55.14 28.19 56.82 54.89 29.79 56.46 57.26 29.15 55.40 57.13 29.33 57.73 56.52 28.19 58.45 57.33 3 0 8.84-999 ?-999 ?-999 ? OXT ASN D 140 mTHR^B 4 30.90 56.55 57.99 31.35 57.44 57.94 31.56 55.78 60.29 32.31 56.68 60.66 31.40 55.42 58.80 32.72 54.81 58.25 2 0 9.00-999 ?-999 ?-999 ? OXT ASN D 140 mHIS^B 5 30.84 55.04 61.12 30.34 54.30 60.66 31.97 54.66 63.29 32.29 53.50 63.07 30.77 55.27 62.56 29.48 54.67 63.12 3 0 6.93-999 ?-999 ?-999 ? OXT ASN D 140 mILE^B 6 32.60 55.45 64.15 32.23 56.38 64.20 33.49 55.03 66.46 32.83 55.94 66.98 33.75 55.00 64.95 35.04 55.81 64.65 3 0 8.30-999 ?-999 ?-999 ? OXT ASN B 140 mLYS^B 7 34.02 54.04 67.16 34.48 53.35 66.61 34.98 54.87 69.24 36.16 54.77 68.90 33.92 53.97 68.62 34.11 52.53 69.11 2 0 -5.54-999 ?-999 ?-999 ? OXT ASN B 140s mCSS^B 8 34.55 55.75 70.15 33.56 55.74 70.28 35.28 56.53 72.38 34.19 56.23 72.88 35.46 56.63 70.87 35.30 58.09 70.42 2 0 4.63-999 ?-999 ?-999 ? N ASN B 140 mLEU^B 9 36.38 56.79 73.10 37.18 57.00 72.54 36.13 58.17 75.12 36.87 59.11 74.82 36.40 56.77 74.55 37.75 56.26 75.03 3 0 -4.19-999 ?-999 ?-999 ? N ASN B 140s mARG^B 10 35.06 58.31 75.89 34.45 57.51 75.89 35.18 59.26 78.15 34.55 58.44 78.83 34.83 59.52 76.68 33.38 60.01 76.54 2 0 7.71-999 ?-999 ?-999 ? N ASN B 140 mILE.B 11 36.19 59.97 78.63 36.54 60.67 78.01 36.88 61.04 80.71 37.90 61.74 80.59 36.73 59.72 79.96 38.05 58.87 79.89 3 0 9.25-999 ?-999 ?-999 ? N ASN B 140 mASN.B 12 35.83 61.38 81.46 35.06 60.74 81.38 36.06 63.87 81.56 37.13 64.48 81.70 35.79 62.56 82.32 36.74 62.40 83.52 2 0 10.72-999 ?-999 ?-999 ? CL CL C 135 mGLY.B 13 35.08 64.27 80.75 34.32 63.62 80.69 36.19 65.64 78.95 36.65 66.74 78.62 35.12 65.54 80.02-999.99-999.99-999.99 1 0 8.54-999 ?-999 ?-999 ? CL CL C 139 mGLN.B 14 36.59 64.50 78.41 36.09 63.69 78.72 37.43 63.26 76.50 37.12 62.16 76.95 37.67 64.44 77.45 39.00 64.31 78.19 2 0 7.34-999 ?-999 ?-999 ? UNK UNX A 204 mILE^B 15 37.55 63.49 75.19 37.79 64.44 74.96 38.65 61.92 73.60 39.50 62.70 73.19 37.33 62.43 74.20 36.37 62.87 73.08 3 0 4.59-999 ?-999 ?-999 ? UNK UNX A 205 mLYS^B 16 38.79 60.61 73.57 38.00 60.12 73.94 39.52 58.97 71.94 38.92 57.93 72.22 39.97 59.93 73.05 40.63 59.14 74.18 2 0 -4.61-999 ?-999 ?-999 ? N ASN B 140s mCSS.B 17 39.79 59.33 70.68 40.35 60.15 70.60 40.41 57.78 68.94 40.22 56.65 68.47 39.28 58.56 69.55 38.69 59.49 68.49 2 0 4.24-999 ?-999 ?-999 ? N ASN B 140 mVAL.B 18 41.58 58.39 68.97 41.56 59.27 69.46 43.41 56.88 69.32 43.64 57.21 70.49 42.78 57.87 68.37 43.75 59.05 68.08 3 0 -4.73-999 ?-999 ?-999 ? ND2 ASN B 140s mLYS.B 19 43.67 55.67 68.85 43.30 55.49 67.93 45.86 54.46 69.07 46.05 53.66 68.16 44.45 54.69 69.63 43.70 53.35 69.80 2 0 -3.45-999 ?-999 ?-999 ? ND2 ASN B 140s mPRO.B 20 46.86 55.17 69.63 46.60 55.84 70.33 48.83 53.74 69.93 49.11 53.83 71.13 48.22 54.93 69.18 48.94 56.24 69.52 3 0 6.49-999 ?-999 ?-999 ? ND2 ASN B 140 mILE.B 21 49.01 52.63 69.21 48.76 52.73 68.25 50.91 51.51 70.42 51.76 52.26 69.94 49.53 51.38 69.78 49.53 50.21 68.76 3 0 8.45-999 ?-999 ?-999 ? ND2 ASN B 140 mSER.B 22 51.12 50.76 71.50 50.43 50.05 71.65 53.08 49.70 72.73 52.97 49.20 73.85 52.28 50.97 72.38 51.82 51.69 73.66 2 0 10.34-999 ?-999 ?-999 ? OD1 ASN B 140 mPRO.B 23 53.84 49.15 71.75 53.57 49.35 70.81 56.24 49.21 72.17 56.72 49.67 71.13 54.99 48.32 72.13 55.06 47.27 71.01 3 0 11.78-999 ?-999 ?-999 ? CL CL A 135 mASN.B 24 56.76 49.42 73.38 56.45 48.76 74.06 59.12 50.41 73.16 59.90 51.35 73.27 57.68 50.53 73.67 57.69 50.82 75.19 2 0 10.71-999 ?-999 ?-999 ? CL CL A 135 mTHR.B 25 59.48 49.26 72.59 58.75 48.58 72.50 60.97 48.95 70.63 60.48 48.00 70.03 60.85 49.06 72.15 61.52 47.84 72.84 2 0 8.55-999 ?-999 ?-999 ? CL CL A 135 mTHR~B 26 61.62 49.95 70.02 61.80 50.72 70.63 63.55 49.87 68.55 64.21 50.36 69.47 62.02 49.92 68.62 61.51 51.16 67.85 2 0 4.85-999 ?-999 ?-999 ? CL CL A 135 mPRO~B 27 64.13 49.30 67.46 63.47 49.03 66.75 66.49 50.32 67.53 67.52 50.22 68.21 65.58 49.08 67.32 65.72 48.53 65.90 3 0 4.99-999 ?-999 ?-999 ? CL CL A 135 mALA~B 28 66.11 51.46 66.96 65.30 51.38 66.37 66.84 53.11 68.65 67.89 53.46 69.20 66.84 52.72 67.17 66.25 53.83 66.32 2 0 4.55-999 ?-999 ?-999 ? CL CL A 135 mALA~B 29 65.67 53.04 69.28 64.90 52.78 68.70 66.35 52.31 71.50 67.15 52.69 72.34 65.53 53.31 70.71 64.08 53.26 71.11 2 0 6.61-999 ?-999 ?-999 ? CL CL A 135 mGLU~B 30 66.16 51.02 71.19 65.44 50.88 70.51 68.42 50.15 71.72 69.12 49.86 72.69 66.91 49.92 71.78 66.60 48.63 71.04 2 0 8.51-999 ?-999 ?-999 ? CL CL A 135 mHIS~B 31 68.91 50.63 70.58 68.20 50.84 69.90 70.98 51.91 71.23 71.97 51.62 71.92 70.34 50.84 70.33 70.60 51.18 68.87 3 0 9.37-999 ?-999 ?-999 ? CL CL A 135 mILE~B 32 70.43 53.12 71.21 69.67 53.20 70.57 70.87 53.88 73.53 71.78 54.20 74.28 70.90 54.24 72.04 70.04 55.50 71.82 3 0 9.48-999 ?-999 ?-999 ? CL CL B 135 mGLU~B 33 69.79 53.21 73.94 69.09 53.08 73.24 70.89 51.84 75.68 71.48 52.04 76.74 69.67 52.71 75.30 68.35 51.94 75.46 2 0 11.19-999 ?-999 ?-999 ? CL CL B 135 mHIS~B 34 71.26 50.91 74.80 70.71 50.86 73.97 73.72 50.79 75.06 74.59 50.53 75.88 72.40 50.03 75.07 72.44 48.83 74.12 3 0 13.98-999 ?-999 ?-999 ? CL CL B 135 mVAL~B 35 73.84 51.75 74.14 73.07 51.80 73.51 75.18 53.44 75.37 76.30 53.55 75.88 75.00 52.65 74.07 74.88 53.59 72.83 3 0 12.13-999 ?-999 ?-999 ? CL CL B 135 mARG~B 36 74.07 53.96 75.90 73.24 53.75 75.39 74.24 53.93 78.40 74.36 54.48 79.49 74.08 54.76 77.13 72.84 55.67 77.19 2 0 10.64-999 ?-999 ?-999 ? CL CL B 135 mLYS.B 37 74.25 52.60 78.25 74.13 52.30 77.31 75.89 51.66 79.85 76.19 51.32 81.00 74.43 51.69 79.38 73.94 50.30 79.00 2 0 14.29-999 ?-999 ?-999 ? CL CL B 135 mASN~B 38 76.80 52.02 78.95 76.45 52.07 78.02 78.26 53.77 79.83 77.85 54.70 79.12 78.18 52.32 79.31 79.07 52.12 78.08 2 0 15.37-999 ?-999 ?-999 ? CL CL B 135 mPRO~B 39 78.77 53.96 81.07 79.07 53.13 81.53 79.85 56.20 80.95 79.70 57.42 80.97 78.85 55.30 81.67 79.34 55.01 83.09 3 0 14.99-999 ?-999 ?-999 ? CL CL B 135 mARG~B 40 80.85 55.59 80.33 80.81 54.59 80.38 81.37 56.88 78.31 81.70 58.02 77.93 81.90 56.32 79.63 83.13 55.42 79.40 2 0 15.52-999 ?-999 ?-999 ? CL CL B 135 mARG~B 41 80.56 56.09 77.63 80.47 55.17 78.01 78.82 57.60 76.78 78.71 58.63 76.10 79.86 56.54 76.43 79.15 55.38 75.76 2 0 12.67-999 ?-999 ?-999 ? CL CL B 135 mLYS~B 42 78.06 57.34 77.85 78.30 56.50 78.34 77.50 59.64 78.42 76.93 60.60 77.88 76.97 58.22 78.25 76.28 57.74 79.53 2 0 10.32-999 ?-999 ?-999 ? CL CL B 135 mALA~B 43 78.60 59.73 79.15 78.92 58.86 79.52 79.67 61.69 78.09 79.32 62.85 77.87 79.28 61.00 79.40 80.47 60.79 80.29 2 0 11.64-999 ?-999 ?-999 ? CL CL B 135 mALA~B 44 80.38 60.98 77.23 80.60 60.05 77.52 79.60 62.23 75.26 79.70 63.38 74.83 80.79 61.56 75.96 81.41 60.50 75.07 2 0 11.43-999 ?-999 ?-999 ? CL CL B 135 mMETB 45 78.48 61.51 75.18 78.57 60.59 75.55 76.72 63.23 75.38 76.35 64.25 74.80 77.25 62.03 74.59 76.18 60.95 74.56 2 0 7.63-999 ?-999 ?-999 ? CL CL B 135 mASP~B 46 76.68 63.09 76.71 76.99 62.20 77.03 76.95 65.48 77.39 76.31 66.54 77.29 76.20 64.16 77.60 76.28 63.71 79.07 2 0 7.81-999 ?-999 ?-999 ? CL CL B 135 mARG~B 47 78.28 65.42 77.31 78.65 64.50 77.40 78.81 67.27 75.74 78.81 68.50 75.62 79.11 66.62 77.09 80.60 66.30 77.21 2 0 10.47-999 ?-999 ?-999 ? CL CL B 135 mALA~B 48 78.54 66.43 74.74 78.64 65.47 74.97 76.76 67.60 73.52 76.58 68.69 72.98 78.12 66.92 73.43 78.08 65.78 72.43 2 0 8.80-999 ?-999 ?-999 ? CL CL B 135 mALA~B 49 75.83 66.96 74.23 76.13 66.10 74.63 74.52 68.88 75.04 73.80 69.79 74.61 74.48 67.50 74.41 73.61 66.56 75.24 2 0 6.12-999 ?-999 ?-999 ? CL CL B 135 mALA~B 50 75.38 69.04 76.05 75.92 68.22 76.24 76.01 71.41 75.88 75.45 72.51 75.86 75.50 70.29 76.79 76.43 70.09 77.98 2 0 9.48-999 ?-999 ?-999 ? CL CL B 135 mARG~B 51 77.05 71.11 75.11 77.39 70.18 75.24 76.60 72.51 73.17 76.51 73.71 72.86 77.64 72.05 74.17 78.81 71.39 73.45 2 0 11.46-999 ?-999 ?-999 ? CL CL B 135 mILE~B 52 75.81 71.57 72.66 76.01 70.65 72.98 73.64 72.69 72.41 73.09 73.62 71.81 74.73 71.89 71.72 74.14 70.61 71.08 3 0 9.60-999 ?-999 ?-999 ? CL CL B 135 mALA~B 53 73.34 72.36 73.67 73.86 71.58 74.01 72.70 74.58 74.61 71.82 75.44 74.65 72.35 73.09 74.45 72.13 72.43 75.80 2 0 9.87-999 ?-999 ?-999 ? CL CL B 135 mASP~B 54 74.00 74.88 74.68 74.60 74.09 74.68 74.09 77.04 73.49 73.55 78.14 73.56 74.46 76.28 74.75 75.98 76.34 74.96 2 0 13.54-999 ?-999 ?-999 ? CL CL B 135 mLYS~B 55 74.40 76.44 72.35 74.88 75.57 72.46 72.55 77.21 70.95 72.11 78.19 70.34 74.06 77.00 71.06 74.60 76.11 69.93 2 0 14.10-999 ?-999 ?-999 ? CL CL B 135 mILE~B 56 71.77 76.31 71.55 72.27 75.55 71.98 69.86 77.65 72.42 69.04 78.44 71.97 70.31 76.44 71.58 69.59 75.14 72.05 3 0 12.88-999 ?-999 ?-999 ? CL CL B 135 mALA~B 57 70.40 77.77 73.63 71.08 77.08 73.84 70.31 80.25 74.03 69.47 81.15 74.13 70.01 78.84 74.56 70.68 78.64 75.92 2 0 15.30-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 58 71.51 80.41 73.47 72.08 79.59 73.50 71.11 82.03 71.64 70.68 83.16 71.48 71.96 81.67 72.87 73.43 81.55 72.48 3 0 16.08-999 ?-999 ?-999 ? O ASN A 140 mLYS~B 59 70.89 81.04 70.78 71.32 80.17 71.03 68.65 81.63 69.91 68.04 82.41 69.18 70.09 81.23 69.57 70.11 79.94 68.72 2 0 13.18-999 ?-999 ?-999 ? O ASN A 140 mALA~B 60 68.12 81.11 71.02 68.79 80.71 71.65 66.21 82.18 72.27 65.01 82.35 72.48 66.68 81.14 71.26 66.19 79.76 71.65 2 0 11.21-999 ?-999 ?-999 ? OD1 ASN A 140 mGLY~B 61 67.16 82.88 72.88 68.09 82.64 72.62 67.23 83.56 75.28 67.53 84.44 76.08 66.82 83.91 73.86-999.99-999.99-999.99 1 0 12.34-999 ?-999 ?-999 ? O ASN A 140 mGLY.B 62 67.24 82.27 75.59 66.99 81.68 74.82 67.27 80.29 76.96 67.05 79.66 75.90 67.57 81.77 76.91-999.99-999.99-999.99 1 0 15.48-999 ?-999 ?-999 ? CA ASN A 140 mGLU.B 63 67.25 79.71 78.16 67.43 80.33 78.92 65.59 77.91 77.76 64.57 78.47 78.15 66.97 78.28 78.31 67.08 77.86 79.78 2 0 15.90-999 ?-999 ?-999 ? CL CL B 135 mTHR~B 64 65.58 76.97 76.81 66.49 76.70 76.50 64.11 75.10 77.03 64.99 74.63 77.76 64.34 76.42 76.31 64.41 76.16 74.79 2 0 14.37-999 ?-999 ?-999 ? CL CL B 135 mPHE~B 65 62.95 74.49 76.83 62.31 74.96 76.21 63.63 72.13 77.03 64.06 71.33 77.85 62.67 73.23 77.48 61.23 72.79 77.29 3 0 12.89-999 ?-999 ?-999 ? CL CL B 135 mVAL~B 66 63.92 72.09 75.72 63.44 72.78 75.18 66.26 71.38 75.70 66.94 70.47 76.18 64.86 71.12 75.15 64.91 71.20 73.61 3 0 9.33-999 ?-999 ?-999 ? CL CL B 135 mSER~B 67 66.67 72.64 75.64 66.01 73.25 75.21 68.21 72.51 77.57 69.20 71.81 77.80 67.95 73.08 76.17 67.99 74.61 76.19 2 0 10.19-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 68 67.28 72.80 78.47 66.54 73.37 78.12 67.43 70.82 79.95 68.26 70.30 80.69 67.34 72.34 79.85 66.12 72.85 80.62 3 0 11.43-999 ?-999 ?-999 ? CL CL B 135 mARG~B 69 66.59 70.11 79.21 65.94 70.66 78.68 68.03 68.15 78.84 68.55 67.24 79.46 66.62 68.66 79.20 65.59 68.10 78.22 2 0 8.71-999 ?-999 ?-999 ? CL CL B 135 mMETB 70 68.63 68.77 77.83 68.10 69.53 77.45 71.08 68.63 78.34 72.00 67.81 78.46 69.95 68.39 77.33 70.26 69.12 76.03 2 0 -6.49-999 ?-999 ?-999 ? CL CL B 135s mLYS~B 71 71.01 69.74 79.07 70.22 70.31 78.88 72.04 69.11 81.25 73.07 68.89 81.89 72.05 70.06 80.06 71.94 71.51 80.53 2 0 9.83-999 ?-999 ?-999 ? CL CL B 135 mLYS~B 72 70.88 68.52 81.54 70.12 68.80 80.94 71.09 66.13 82.17 71.03 65.19 82.96 70.76 67.56 82.63 69.36 67.62 83.28 2 0 10.50-999 ?-999 ?-999 ? CL CL B 135 mGLY.B 73 71.42 65.97 80.89 71.39 66.82 80.35 70.68 63.67 80.12 70.89 62.46 80.26 71.81 64.67 80.34-999.99-999.99-999.99 1 0 7.71-999 ?-999 ?-999 ? CL CL B 135 mPHE.B 74 69.50 64.15 79.75 69.48 65.15 79.70 68.03 63.32 77.98 67.68 64.36 77.43 68.36 63.30 79.46 67.11 63.79 80.20 3 0 6.74-999 ?-999 ?-999 ? CL CL B 135 mTHR~B 75 68.12 62.16 77.33 68.62 61.44 77.81 66.01 62.13 76.26 65.52 61.85 77.34 67.51 62.01 76.03 67.81 60.63 75.40 2 0 4.28-999 ?-999 ?-999 ? CL CL B 135 mGLN~B 76 65.29 62.56 75.23 65.83 62.82 74.43 63.23 61.33 75.82 62.29 61.35 76.61 63.84 62.64 75.28 63.29 62.96 73.89 2 0 6.65-999 ?-999 ?-999 ? CL CL B 135 mSER~B 77 63.79 60.19 75.40 64.55 60.32 74.77 63.50 58.72 77.36 62.58 58.25 78.05 63.32 58.89 75.85 64.05 57.78 75.08 2 0 8.67-999 ?-999 ?-999 ? CL CL B 135 mGLU~B 78 64.67 59.10 77.84 65.28 59.49 77.15 64.18 59.86 80.13 63.64 59.41 81.14 65.04 58.97 79.25 66.52 59.30 79.43 2 0 9.28-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 79 64.04 61.12 79.74 64.58 61.36 78.94 61.70 61.61 80.49 61.06 61.71 81.52 63.17 62.05 80.46 63.30 63.48 79.90 3 0 10.27-999 ?-999 ?-999 ? CL CL B 135 mALA~B 80 61.19 61.12 79.36 61.81 61.16 78.58 59.59 59.43 80.28 58.53 59.36 80.92 59.81 60.58 79.29 59.46 60.12 77.86 2 0 12.37-999 ?-999 ?-999 ? CL CL B 135 mTHR~B 81 60.58 58.56 80.38 61.36 58.73 79.77 60.63 57.93 82.78 59.83 57.52 83.63 60.54 57.44 81.32 61.63 56.41 80.99 2 0 14.06-999 ?-999 ?-999 ? CL CL B 135 mALA~B 82 61.57 58.81 83.05 62.16 59.03 82.27 60.51 60.16 84.88 60.24 60.17 86.07 61.75 59.40 84.36 62.96 60.33 84.34 2 0 14.71-999 ?-999 ?-999 ? CL CL B 135 mALA~B 83 59.77 60.80 83.98 60.04 60.64 83.03 57.27 61.01 84.28 56.24 61.66 84.49 58.65 61.67 84.39 58.69 62.98 83.60 2 0 16.23-999 ?-999 ?-999 ? CL CL B 135 mGLY.B 84 57.26 59.71 83.95 58.17 59.33 83.79 55.12 59.45 82.75 53.90 59.46 82.86 56.02 58.95 83.86-999.99-999.99-999.99 1 0 16.41-999 ?-999 ?-999 ? OD1 ASN B 140 mLEU.B 85 55.76 59.88 81.67 56.76 59.81 81.73 55.33 59.58 79.25 56.32 58.84 79.19 55.07 60.42 80.50 55.51 61.86 80.23 3 0 14.45-999 ?-999 ?-999 ? OD1 ASN B 140 mPRO~B 86 54.41 59.67 78.27 53.59 60.18 78.50 55.51 59.97 76.10 55.34 61.19 76.14 54.64 59.06 76.97 53.23 58.93 76.39 3 0 12.51-999 ?-999 ?-999 ? OD1 ASN B 140 mGLN~B 87 56.42 59.38 75.33 56.36 58.38 75.34 56.83 60.96 73.43 57.29 62.08 73.15 57.43 60.11 74.55 58.46 59.12 74.01 2 0 13.13-999 ?-999 ?-999 ? CL CL B 135 mPRO~B 88 55.79 60.44 72.76 55.61 59.47 72.92 54.53 62.60 72.55 54.68 63.68 71.98 55.03 61.31 71.86 53.85 60.42 71.45 3 0 9.77-999 ?-999 ?-999 ? CL CL A 138 mTYR~B 89 53.96 62.47 73.75 53.89 61.53 74.08 54.64 64.57 74.86 54.51 65.81 74.79 53.49 63.65 74.49 52.70 63.24 75.74 3 0 9.49-999 ?-999 ?-999 ? CL CL A 138 mLEU~B 90 55.78 63.97 75.23 55.73 62.97 75.26 57.49 65.51 74.36 57.81 66.69 74.48 56.97 64.74 75.56 58.06 63.85 76.17 3 0 12.28-999 ?-999 ?-999 ? CL CL A 138 mSER~B 91 57.55 64.85 73.20 57.34 63.87 73.27 57.02 66.74 71.64 57.51 67.77 71.16 57.91 65.52 71.93 57.84 64.55 70.75 2 0 10.85-999 ?-999 ?-999 ? CL CL A 138 mARG~B 92 55.72 66.61 71.91 55.44 65.71 72.24 55.11 68.84 72.74 55.00 70.01 72.40 54.81 67.72 71.73 53.36 67.26 71.83 2 0 8.13-999 ?-999 ?-999 ? CL CL A 138 mILE~B 93 55.49 68.47 73.96 55.49 67.48 74.10 57.11 70.26 74.56 57.18 71.47 74.80 55.88 69.45 74.99 56.14 68.78 76.37 3 0 11.38-999 ?-999 ?-999 ? CL CL A 138 mGLU~B 94 58.06 69.60 73.89 57.85 68.64 73.72 59.09 71.13 72.21 59.84 72.09 72.01 59.28 70.26 73.45 60.38 69.24 73.20 2 0 12.59-999 ?-999 ?-999 ? CL CL B 135 mASN~B 95 58.09 70.80 71.39 57.45 70.14 71.79 56.68 72.09 69.69 56.69 73.17 69.13 57.97 71.36 70.03 58.18 70.25 68.99 2 0 10.96-999 ?-999 ?-999 ? ND2 ASN A 140 mSER~B 96 55.56 71.47 70.03 55.69 70.70 70.66 53.43 72.68 70.55 52.88 73.73 70.22 54.25 71.89 69.52 53.47 70.67 69.02 2 0 8.45-999 ?-999 ?-999 ? CL CL A 138 mLYS.B 97 53.39 72.18 71.80 54.07 71.47 71.95 52.49 74.08 73.24 53.55 74.70 73.27 52.44 72.62 72.84 52.58 71.75 74.09 2 0 9.03-999 ?-999 ?-999 ? UNK UNX C 214 mGLN.B 98 51.31 74.60 73.58 50.55 73.95 73.51 51.18 76.18 75.53 51.62 77.24 76.01 51.14 75.99 74.00 49.86 76.57 73.42 2 0 7.78-999 ?-999 ?-999 ? UNK UNX C 214 mSER.B 99 50.74 75.18 76.29 50.33 74.43 75.77 51.07 73.85 78.41 50.95 72.80 77.75 50.85 75.22 77.76 49.63 75.92 78.37 2 0 10.60-999 ?-999 ?-999 ? UNK UNX C 220 mLEU.B 100 51.41 73.88 79.70 51.57 74.80 80.06 50.54 72.70 81.68 50.38 73.74 82.33 51.53 72.67 80.52 52.94 72.54 81.08 3 0 13.80-999 ?-999 ?-999 ? UNK UNX C 220 mGLN~B 101 49.88 71.58 81.95 49.97 70.87 81.25 50.04 71.45 84.37 51.21 71.02 84.26 49.10 71.43 83.17 48.33 70.12 83.16 2 0 15.35-999 ?-999 ?-999 ? UNK UNX C 220 mASP~B 102 49.55 71.91 85.52 48.59 72.19 85.49 50.99 70.63 87.06 52.18 70.55 87.37 50.39 72.00 86.71 49.62 72.57 87.89 2 0 18.71-999 ?-999 ?-999 ? UNK UNX C 220 mLYS~B 103 50.19 69.58 86.98 49.27 69.79 86.66 51.86 67.79 86.55 52.73 67.11 87.08 50.63 68.23 87.34 49.50 67.22 87.12 2 0 19.56-999 ?-999 ?-999 ? UNK UNX A 203 mTHR~B 104 51.90 68.18 85.28 51.11 68.74 85.02 54.28 68.58 84.71 55.36 67.97 84.79 52.99 67.84 84.36 52.58 68.19 82.91 2 0 17.94-999 ?-999 ?-999 ? CL CL A 138 mVAL~B 105 54.17 69.90 84.89 53.26 70.26 84.71 55.98 70.09 86.54 57.21 70.08 86.62 55.29 70.73 85.34 54.81 72.12 85.75 3 0 20.01-999 ?-999 ?-999 ? CL CL A 138 mGLN~B 106 55.18 69.54 87.45 54.21 69.58 87.23 56.39 67.63 88.38 57.53 67.40 88.82 55.71 68.96 88.67 54.63 68.85 89.75 2 0 21.90-999 ?-999 ?-999 ? CL CL B 135 mLYS~B 107 55.71 66.76 87.61 54.79 67.06 87.37 57.66 65.74 86.54 58.63 65.03 86.82 56.30 65.48 87.18 55.42 64.76 86.17 2 0 19.83-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 108 57.72 66.77 85.69 56.86 67.29 85.62 59.99 67.69 85.85 61.17 67.35 85.74 58.92 67.10 84.94 58.60 68.07 83.80 3 0 16.69-999 ?-999 ?-999 ? CL CL B 135 mALA~B 109 59.56 68.57 86.75 58.57 68.72 86.75 61.18 68.23 88.52 62.37 68.36 88.78 60.47 69.25 87.66 59.72 70.24 88.52 2 0 18.41-999 ?-999 ?-999 ? CL CL B 135 mASN~B 110 60.42 67.22 88.96 59.47 67.27 88.67 61.95 65.28 89.00 63.00 64.92 89.51 60.97 66.13 89.78 59.86 65.24 90.35 2 0 19.28-999 ?-999 ?-999 ? CL CL B 135 mALA~B 111 61.59 64.96 87.76 60.72 65.35 87.46 63.81 64.74 86.71 64.84 64.05 86.79 62.44 64.12 86.91 61.77 63.87 85.59 2 0 15.90-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 112 63.80 66.05 86.47 62.89 66.46 86.50 65.64 67.39 87.44 66.76 67.92 87.37 65.00 66.82 86.18 64.67 68.00 85.26 3 0 14.52-999 ?-999 ?-999 ? CL CL B 135 mGLY~B 113 64.93 67.31 88.56 64.05 66.84 88.45 65.67 69.39 89.79 66.73 69.85 90.22 65.39 67.89 89.82-999.99-999.99-999.99 1 0 18.02-999 ?-999 ?-999 ? CL CL B 135 mVAL.B 114 64.71 70.15 89.25 63.95 69.62 88.87 63.43 72.17 89.67 62.45 71.41 89.77 64.78 71.61 89.21 65.12 72.15 87.79 3 0 18.87-999 ?-999 ?-999 ? CL CL B 135 mSER~B 115 63.35 73.47 89.94 64.20 73.97 89.82 61.02 74.13 89.27 61.36 74.10 88.09 62.08 74.07 90.38 62.29 75.48 90.94 2 0 21.82-999 ?-999 ?-999 ? CL CL B 135 mPRO~B 116 59.73 74.19 89.66 59.58 74.00 90.63 58.88 75.76 87.94 58.65 75.76 86.74 58.63 74.49 88.75 57.46 74.71 89.69 3 0 22.29-999 ?-999 ?-999 ? CL CL B 135 mLEU~B 117 59.35 76.82 88.60 59.43 76.68 89.59 60.70 77.85 86.80 60.51 78.40 85.72 59.72 78.07 87.93 60.30 79.10 88.91 3 0 22.79-999 ?-999 ?-999 ? N ASN A 140 mGLU~B 118 61.75 77.06 87.05 61.81 76.71 87.98 62.03 76.10 84.79 62.14 76.61 83.65 62.71 76.75 85.99 63.87 75.91 86.51 2 0 19.89-999 ?-999 ?-999 ? CL CL B 135 mVAL~B 119 61.31 75.00 85.04 61.36 74.69 85.99 59.65 75.31 83.26 59.71 75.41 82.04 60.54 74.32 84.01 59.69 73.17 84.58 3 0 18.06-999 ?-999 ?-999 ? CL CL B 135 mARG~B 120 58.85 76.08 83.99 58.93 75.95 84.98 58.69 78.08 82.58 58.34 78.35 81.43 57.95 77.03 83.36 57.00 77.65 84.38 2 0 18.45-999 ?-999 ?-999 ? UNK UNX C 216 mALA~B 121 59.74 78.67 83.17 59.92 78.34 84.09 61.13 79.19 81.16 61.22 79.94 80.19 60.53 79.70 82.47 61.64 80.22 83.36 2 0 17.35-999 ?-999 ?-999 ? N ASN A 140 mALA~B 122 61.53 77.92 81.15 61.40 77.44 82.02 61.07 77.15 78.89 61.28 77.57 77.75 62.12 77.30 79.99 62.69 75.94 80.37 2 0 16.37-999 ?-999 ?-999 ? ND2 ASN A 140 mPHE~B 123 59.94 76.56 79.26 59.93 76.25 80.21 58.45 77.68 77.68 58.33 77.74 76.45 58.83 76.36 78.35 57.67 75.79 79.14 3 0 14.14-999 ?-999 ?-999 ? ND2 ASN A 140 mGLU~B 124 58.31 78.74 78.49 58.49 78.52 79.44 58.90 80.79 77.06 58.59 81.87 76.54 57.91 80.08 78.00 57.59 81.03 79.17 2 0 12.68-999 ?-999 ?-999 ? N ASN A 140 mARG~B 125 60.08 80.20 76.86 60.21 79.35 77.38 60.76 80.47 74.47 61.44 80.99 73.57 61.08 80.76 75.95 62.48 80.26 76.31 2 0 11.45-999 ?-999 ?-999 ? N ASN A 140 mARG~B 126 59.73 79.66 74.24 59.36 79.23 75.06 58.34 80.60 72.44 57.83 80.57 71.33 59.19 79.42 72.90 58.34 78.17 72.89 2 0 8.43-999 ?-999 ?-999 ? ND2 ASN A 140 mTYR~B 127 58.18 81.61 73.27 58.59 81.49 74.17 58.32 84.05 72.72 59.50 84.04 73.11 57.44 82.81 72.85 56.27 83.10 73.80 3 0 6.85-999 ?-999 ?-999 ? N ASN A 140 mGLU.B 128 57.73 85.11 72.18 56.79 84.94 71.88 57.55 87.44 72.73 56.52 87.87 72.21 58.38 86.39 72.01 58.47 86.73 70.53 2 0 5.74-999 ?-999 ?-999 ? N ASN A 140 mTYR^B 129 57.99 87.85 73.93 58.84 87.42 74.22 57.71 90.24 74.39 58.62 90.42 73.59 57.26 88.83 74.74 57.51 88.59 76.23 3 0 8.72-999 ?-999 ?-999 ? N ASN A 140 mMETB 130 57.06 91.24 75.00 56.34 90.92 75.62 56.86 93.54 75.91 55.72 93.38 76.35 57.37 92.66 74.77 56.77 93.13 73.44 2 0 10.78-999 ?-999 ?-999 ? N ASN A 140 mILE^C 1 52.62 85.03 48.88 52.66 85.62 48.07 53.25 84.88 51.27 54.42 84.60 51.58 52.57 84.15 50.10 53.25 82.78 49.84 3 0 14.28-999 ?-999 ?-999 ? OXT ASN A 140 mPRO^C 2 52.52 85.80 51.95 51.54 85.80 51.73 53.14 86.26 54.37 52.49 85.27 54.72 53.13 86.73 52.91 52.25 87.97 52.78 3 0 11.62-999 ?-999 ?-999 ? OXT ASN A 140 mVAL^C 3 53.91 86.97 55.21 54.47 87.65 54.75 53.70 88.10 57.39 54.58 88.97 57.36 53.91 86.76 56.67 55.21 86.02 57.18 3 0 7.98-999 ?-999 ?-999 ? OXT ASN A 140 mTHR^C 4 52.53 88.27 58.01 51.90 87.50 57.91 52.16 89.26 60.28 51.81 88.18 60.72 52.21 89.50 58.77 50.88 90.13 58.34 2 0 8.55-999 ?-999 ?-999 ? OXT ASN A 140 mHIS^C 5 52.49 90.29 61.05 52.63 91.15 60.56 51.45 90.71 63.26 51.08 91.87 63.08 52.64 90.14 62.50 53.94 90.78 62.99 3 0 7.24-999 ?-999 ?-999 ? N ASN A 140 mILE^C 6 50.87 89.87 64.12 51.29 88.97 64.15 49.98 90.20 66.44 50.63 89.28 66.93 49.71 90.27 64.93 48.44 89.43 64.60 3 0 7.52-999 ?-999 ?-999 ? N ASN C 140 mLYS^C 7 49.47 91.19 67.17 49.00 91.90 66.65 48.59 90.31 69.25 47.39 90.40 68.96 49.62 91.23 68.62 49.43 92.66 69.14 2 0 -4.63-999 ?-999 ?-999 ? N ASN C 140s mCSS^C 8 49.07 89.40 70.10 50.07 89.42 70.18 48.38 88.57 72.35 49.46 88.89 72.84 48.19 88.49 70.83 48.37 87.04 70.35 2 0 3.98-999 ?-999 ?-999 ? N ASN C 140 mLEU^C 9 47.30 88.26 73.06 46.50 88.04 72.51 47.58 86.83 75.02 46.83 85.90 74.74 47.30 88.24 74.51 45.93 88.70 75.03 3 0 -4.47-999 ?-999 ?-999 ? CB ASN C 140s mARG^C 10 48.67 86.69 75.76 49.28 87.48 75.74 48.60 85.71 78.03 49.23 86.54 78.71 48.93 85.48 76.55 50.37 85.00 76.36 2 0 8.08-999 ?-999 ?-999 ? CB ASN C 140 mILE^C 11 47.62 84.97 78.52 47.27 84.29 77.88 47.00 83.81 80.59 45.99 83.10 80.48 47.10 85.16 79.86 45.76 85.98 79.85 3 0 9.10-999 ?-999 ?-999 ? OXT ASN C 140 mASN^C 12 48.07 83.47 81.30 48.82 84.13 81.21 47.86 80.98 81.34 46.80 80.35 81.49 48.14 82.27 82.13 47.22 82.39 83.35 2 0 12.52-999 ?-999 ?-999 ? UNK UNX C 218 mGLY^C 13 48.83 80.61 80.51 49.58 81.27 80.44 47.69 79.26 78.71 47.23 78.17 78.39 48.79 79.36 79.75-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? UNK UNX C 218 mGLN^C 14 47.28 80.41 78.18 47.80 81.21 78.48 46.38 81.69 76.32 46.66 82.79 76.80 46.18 80.48 77.23 44.86 80.58 78.00 2 0 7.04-999 ?-999 ?-999 ? UNK UNX C 218 mILE^C 15 46.26 81.48 75.01 46.04 80.53 74.77 45.08 83.06 73.49 44.23 82.26 73.09 46.42 82.56 74.04 47.37 82.19 72.89 3 0 5.05-999 ?-999 ?-999 ? UNK UNX C 218 mLYS^C 16 44.92 84.39 73.49 45.71 84.88 73.86 44.16 86.05 71.91 44.75 87.08 72.21 43.72 85.07 73.00 43.06 85.83 74.15 2 0 -4.88-999 ?-999 ?-999 ? ND2 ASN C 140s mCSS^C 17 43.88 85.72 70.65 43.36 84.87 70.55 43.16 87.32 68.93 43.30 88.46 68.46 44.32 86.54 69.52 44.95 85.67 68.44 2 0 -4.31-999 ?-999 ?-999 ? ND2 ASN C 140s mVAL^C 18 42.01 86.68 68.96 42.06 85.78 69.40 40.15 88.17 69.40 39.96 87.82 70.57 40.78 87.21 68.41 39.87 86.03 68.12 3 0 -4.01-999 ?-999 ?-999 ? ND2 ASN C 140s mLYS^C 19 39.84 89.39 68.96 40.18 89.60 68.04 37.68 90.53 69.20 37.48 91.42 68.38 39.08 90.32 69.78 39.82 91.66 69.98 2 0 -3.46-999 ?-999 ?-999 ? ND2 ASN C 140s mPRO^C 20 36.69 89.68 69.59 36.93 88.91 70.19 34.85 91.29 69.69 35.08 91.57 70.88 35.35 89.99 69.09 34.50 88.80 69.56 3 0 6.99-999 ?-999 ?-999 ? ND2 ASN C 140 mILE^C 21 34.17 92.08 68.87 34.09 91.70 67.95 32.23 93.23 69.98 31.33 92.53 69.51 33.60 93.36 69.28 33.56 94.35 68.10 3 0 9.46-999 ?-999 ?-999 ? ND2 ASN C 140 mSER^C 22 32.11 93.93 71.11 32.76 94.68 71.19 30.03 94.72 72.39 30.07 95.39 73.43 31.09 93.62 72.13 31.80 93.25 73.45 2 0 11.57-999 ?-999 ?-999 ? ND2 ASN C 140 mPRO^C 23 29.07 94.89 71.45 29.16 94.37 70.60 26.69 95.03 71.97 25.76 95.05 71.15 27.97 95.82 71.71 27.86 96.58 70.39 3 0 11.36-999 ?-999 ?-999 ? CL CL C 136 mASN^C 24 26.67 94.32 73.11 27.47 94.48 73.69 24.24 93.87 72.89 23.53 93.10 72.22 25.57 93.42 73.47 25.44 93.29 75.00 2 0 10.71-999 ?-999 ?-999 ? CL CL C 136 mTHR^C 25 23.92 95.14 73.13 24.64 95.66 73.61 22.51 95.81 71.23 22.98 96.75 70.59 22.65 95.73 72.75 22.43 97.10 73.45 2 0 9.33-999 ?-999 ?-999 ? CL CL C 136 mTHR^C 26 21.88 94.77 70.68 21.74 94.00 71.30 19.89 94.79 69.25 19.25 94.26 70.16 21.42 94.79 69.28 21.95 93.57 68.48 2 0 5.56-999 ?-999 ?-999 ? CL CL C 136 mPRO^C 27 19.29 95.40 68.20 19.93 95.69 67.48 16.96 94.38 68.33 15.97 94.46 69.06 17.83 95.62 68.12 17.64 96.18 66.70 3 0 5.22-999 ?-999 ?-999 ? CL CL C 136 mALA^C 28 17.31 93.26 67.69 18.10 93.36 67.08 16.65 91.59 69.36 15.62 91.23 69.93 16.60 92.01 67.90 17.15 90.93 67.00 2 0 4.82-999 ?-999 ?-999 ? CL CL C 136 mALA^C 29 17.83 91.65 69.97 18.59 91.93 69.38 17.17 92.30 72.22 16.38 91.88 73.06 17.99 91.32 71.39 19.46 91.37 71.80 2 0 7.33-999 ?-999 ?-999 ? CL CL C 136 mGLU^C 30 17.36 93.59 71.96 18.08 93.76 71.28 15.09 94.39 72.55 14.38 94.62 73.53 16.60 94.65 72.59 16.89 95.96 71.87 2 0 9.06-999 ?-999 ?-999 ? CL CL C 136 mHIS^C 31 14.61 93.88 71.41 15.31 93.67 70.74 12.57 92.58 72.08 11.63 92.84 72.82 13.18 93.66 71.18 12.90 93.33 69.71 3 0 9.60-999 ?-999 ?-999 ? CL CL C 136 mILE^C 32 13.11 91.36 71.98 13.82 91.30 71.28 12.78 90.58 74.31 11.89 90.23 75.09 12.70 90.24 72.81 13.57 89.01 72.53 3 0 9.53-999 ?-999 ?-999 ? CL CL C 134 mGLU^C 33 13.85 91.26 74.70 14.53 91.42 73.99 12.73 92.53 76.47 12.11 92.24 77.50 13.98 91.72 76.06 15.28 92.50 76.22 2 0 10.09-999 ?-999 ?-999 ? CL CL C 137 mHIS^C 34 12.34 93.51 75.64 12.90 93.59 74.82 9.87 93.58 75.97 9.01 93.82 76.82 11.18 94.36 75.96 11.10 95.60 75.06 3 0 12.44-999 ?-999 ?-999 ? CL CL C 137 mVAL^C 35 9.75 92.64 75.04 10.51 92.61 74.40 8.47 90.88 76.26 7.36 90.70 76.78 8.60 91.72 74.98 8.70 90.81 73.74 3 0 12.23-999 ?-999 ?-999 ? CL CL C 137 mARG^C 36 9.59 90.37 76.76 10.42 90.61 76.25 9.45 90.35 79.27 9.35 89.78 80.35 9.60 89.55 77.97 10.87 88.72 78.06 2 0 8.52-999 ?-999 ?-999 ? CL CL C 137 mLYS^C 37 9.47 91.68 79.16 9.62 92.02 78.24 7.84 92.52 80.82 7.56 92.79 81.99 9.29 92.54 80.33 9.73 93.97 79.99 2 0 9.57-999 ?-999 ?-999 ? CL CL C 137 mASN^C 38 6.91 92.20 79.92 7.23 92.22 78.97 5.52 90.41 80.79 5.95 89.51 80.06 5.56 91.87 80.31 4.62 92.11 79.12 2 0 11.49-999 ?-999 ?-999 ? CL CL C 137 mPRO^C 39 5.03 90.17 82.03 4.71 90.98 82.52 4.00 87.92 81.86 4.18 86.71 81.82 4.98 88.82 82.59 4.51 89.05 84.02 3 0 9.98-999 ?-999 ?-999 ? CL CL C 137 mARG^C 40 2.96 88.52 81.28 2.98 89.52 81.35 2.42 87.25 79.27 2.12 86.12 78.89 1.91 87.78 80.61 0.66 88.64 80.44 2 0 12.87-999 ?-999 ?-999 ? CL CL C 137 mARG^C 41 3.19 88.09 78.58 3.27 89.00 78.98 4.93 86.64 77.63 5.03 85.64 76.92 3.88 87.70 77.35 4.56 88.90 76.72 2 0 12.28-999 ?-999 ?-999 ? CL CL C 137 mLYS^C 42 5.74 86.88 78.67 5.52 87.72 79.17 6.34 84.59 79.21 6.93 83.63 78.69 6.85 86.01 79.03 7.54 86.47 80.31 2 0 -8.62-999 ?-999 ?-999 ? CL CL C 137s mALA^C 43 5.24 84.47 79.94 4.90 85.34 80.30 4.19 82.50 78.89 4.53 81.33 78.65 4.61 83.19 80.19 3.42 83.39 81.11 2 0 10.23-999 ?-999 ?-999 ? CL CL C 137 mALA^C 44 3.45 83.22 78.04 3.24 84.15 78.34 4.19 82.01 76.06 4.09 80.85 75.64 3.01 82.66 76.77 2.37 83.73 75.90 2 0 11.56-999 ?-999 ?-999 ? CL CL C 134 mMETC 45 5.31 82.75 75.98 5.21 83.65 76.39 7.11 81.07 76.07 7.51 80.09 75.44 6.54 82.28 75.35 7.61 83.39 75.32 2 0 7.75-999 ?-999 ?-999 ? CL CL C 134 mASP^C 46 7.15 81.16 77.40 6.79 82.02 77.76 6.95 78.75 78.02 7.59 77.73 77.82 7.67 80.08 78.26 7.62 80.49 79.74 2 0 8.12-999 ?-999 ?-999 ? CL CL C 134 mARG^C 47 5.62 78.79 78.00 5.23 79.69 78.19 5.09 77.00 76.37 5.11 75.77 76.21 4.82 77.59 77.74 3.32 77.89 77.90 2 0 10.64-999 ?-999 ?-999 ? CL CL C 134 mALA^C 48 5.30 77.86 75.37 5.16 78.82 75.62 7.09 76.75 74.08 7.28 75.67 73.53 5.70 77.41 74.04 5.68 78.57 73.07 2 0 8.79-999 ?-999 ?-999 ? CL CL C 134 mALA^C 49 8.05 77.39 74.76 7.75 78.27 75.16 9.39 75.46 75.53 10.11 74.56 75.06 9.40 76.86 74.91 10.28 77.79 75.73 2 0 6.18-999 ?-999 ?-999 ? CL CL C 134 mALA^C 50 8.57 75.27 76.56 8.04 76.09 76.81 7.95 72.89 76.35 8.50 71.80 76.31 8.46 73.99 77.27 7.55 74.11 78.48 2 0 9.64-999 ?-999 ?-999 ? CL CL C 134 mARG^C 51 6.89 73.20 75.60 6.54 74.12 75.76 7.35 71.86 73.59 7.47 70.67 73.27 6.32 72.28 74.63 5.12 72.91 73.93 2 0 11.41-999 ?-999 ?-999 ? CL CL C 134 mILE^C 52 8.11 72.84 73.09 7.90 73.75 73.44 10.30 71.76 72.75 10.86 70.86 72.11 9.17 72.58 72.12 9.71 73.88 71.49 3 0 9.42-999 ?-999 ?-999 ? CL CL C 134 mALA^C 53 10.63 72.07 74.01 10.12 72.84 74.40 11.32 69.84 74.86 12.24 69.00 74.86 11.66 71.33 74.73 11.93 71.94 76.09 2 0 9.84-999 ?-999 ?-999 ? CL CL C 134 mASP^C 54 10.03 69.50 74.96 9.42 70.29 75.00 9.93 67.38 73.73 10.48 66.28 73.75 9.57 68.10 75.01 8.05 68.02 75.24 2 0 13.50-999 ?-999 ?-999 ? CL CL C 134 mLYS^C 55 9.62 68.01 72.60 9.16 68.89 72.74 11.43 67.31 71.10 11.88 66.39 70.42 9.92 67.47 71.28 9.32 68.37 70.18 2 0 13.93-999 ?-999 ?-999 ? CL CL C 134 mILE^C 56 12.21 68.19 71.71 11.71 68.92 72.18 14.15 66.89 72.52 14.97 66.11 72.04 13.67 68.10 71.70 14.35 69.40 72.20 3 0 12.73-999 ?-999 ?-999 ? CL CL C 134 mALA^C 57 13.64 66.73 73.74 12.94 67.41 73.98 13.77 64.27 74.07 14.63 63.38 74.13 14.06 65.66 74.64 13.42 65.82 76.01 2 0 15.21-999 ?-999 ?-999 ? CL CL C 134 mLEU^C 58 12.57 64.11 73.51 12.00 64.93 73.54 12.93 62.52 71.67 13.34 61.37 71.47 12.11 62.85 72.92 10.63 62.95 72.54 3 0 16.03-999 ?-999 ?-999 ? O ASN D 140 mLYS^C 59 13.14 63.53 70.84 12.73 64.39 71.14 15.37 63.00 69.92 15.98 62.23 69.17 13.92 63.38 69.62 13.85 64.67 68.80 2 0 13.28-999 ?-999 ?-999 ? CB ASN D 140 mALA^C 60 15.92 63.52 71.02 15.27 63.91 71.67 17.88 62.41 72.17 19.10 62.28 72.34 17.36 63.49 71.22 17.83 64.86 71.66 2 0 10.90-999 ?-999 ?-999 ? O ASN D 140 mGLY^C 61 16.98 61.64 72.79 16.03 61.83 72.54 17.01 60.92 75.17 16.71 60.02 75.94 17.40 60.62 73.74-999.99-999.99-999.99 1 0 11.67-999 ?-999 ?-999 ? O ASN D 140 mGLY^C 62 17.00 62.21 75.52 17.24 62.82 74.76 16.93 64.18 76.92 17.13 64.82 75.87 16.69 62.69 76.86-999.99-999.99-999.99 1 0 14.56-999 ?-999 ?-999 ? O ASN D 140 mGLU^C 63 16.92 64.74 78.13 16.77 64.10 78.88 18.50 66.53 77.76 19.52 65.94 78.13 17.13 66.17 78.31 17.05 66.54 79.79 2 0 14.86-999 ?-999 ?-999 ? CL CL C 135 mTHR^C 64 18.50 67.50 76.85 17.59 67.77 76.54 19.93 69.41 77.09 19.06 69.85 77.85 19.72 68.09 76.35 19.59 68.41 74.87 2 0 13.63-999 ?-999 ?-999 ? ND2 ASN D 140 mPHE^C 65 21.07 70.05 76.87 21.69 69.62 76.22 20.37 72.38 77.15 19.89 73.14 78.00 21.35 71.30 77.54 22.78 71.78 77.28 3 0 12.99-999 ?-999 ?-999 ? CL CL C 134 mVAL^C 66 20.07 72.46 75.86 20.55 71.80 75.28 17.75 73.14 75.93 17.11 74.04 76.46 19.11 73.43 75.34 19.04 73.39 73.81 3 0 9.41-999 ?-999 ?-999 ? CL CL C 134 mSER^C 67 17.34 71.87 75.83 18.00 71.29 75.36 15.82 71.92 77.77 14.84 72.63 78.03 16.07 71.38 76.36 16.09 69.84 76.33 2 0 10.26-999 ?-999 ?-999 ? CL CL C 134 mLEU^C 68 16.76 71.61 78.67 17.49 71.04 78.30 16.60 73.55 80.19 15.76 74.04 80.94 16.72 72.03 80.06 17.98 71.53 80.78 3 0 11.67-999 ?-999 ?-999 ? CL CL C 134 mARG^C 69 17.44 74.29 79.47 18.10 73.77 78.93 15.99 76.27 79.19 15.51 77.18 79.86 17.39 75.75 79.50 18.39 76.35 78.52 2 0 9.05-999 ?-999 ?-999 ? CL CL C 134 mMETC 70 15.35 75.65 78.19 15.89 74.91 77.78 12.93 75.74 78.76 12.06 76.59 78.97 14.02 76.00 77.72 13.68 75.28 76.42 2 0 -6.77-999 ?-999 ?-999 ? CL CL C 134s mLYS^C 71 12.98 74.58 79.40 13.75 74.00 79.13 12.01 75.11 81.65 10.99 75.26 82.31 11.98 74.21 80.42 12.14 72.75 80.85 2 0 10.12-999 ?-999 ?-999 ? CL CL C 134 mLYS^C 72 13.16 75.72 81.94 13.92 75.48 81.34 12.89 78.07 82.66 12.91 78.97 83.49 13.27 76.65 83.06 14.69 76.63 83.66 2 0 8.34-999 ?-999 ?-999 ? CL CL C 137 mGLY^C 73 12.55 78.28 81.39 12.61 77.47 80.81 13.25 80.63 80.68 13.03 81.83 80.86 12.14 79.60 80.91-999.99-999.99-999.99 1 0 6.25-999 ?-999 ?-999 ? CL CL C 137 mPHE^C 74 14.43 80.16 80.27 14.48 79.16 80.21 15.79 81.06 78.43 16.07 80.03 77.84 15.54 81.04 79.94 16.82 80.58 80.62 3 0 5.47-999 ?-999 ?-999 ? CL CL C 137 mTHR^C 75 15.71 82.24 77.82 15.22 82.95 78.33 17.81 82.36 76.69 18.33 82.69 77.76 16.30 82.43 76.51 15.98 83.81 75.93 2 0 4.72-999 ?-999 ?-999 ? CL CL C 134 mGLN^C 76 18.52 81.93 75.65 17.97 81.64 74.88 20.59 83.21 76.20 21.58 83.18 76.93 19.98 81.90 75.67 20.50 81.60 74.28 2 0 6.91-999 ?-999 ?-999 ? CL CL C 134 mSER^C 77 19.98 84.34 75.85 19.20 84.22 75.24 20.28 85.78 77.85 21.20 86.24 78.53 20.43 85.64 76.33 19.64 86.74 75.62 2 0 8.95-999 ?-999 ?-999 ? CL CL C 134 mGLU^C 78 19.12 85.38 78.36 18.50 85.01 77.67 19.69 84.57 80.61 20.24 85.00 81.62 18.79 85.46 79.78 17.33 85.09 80.01 2 0 6.01-999 ?-999 ?-999 ? CL CL C 137 mLEU^C 79 19.83 83.32 80.17 19.29 83.08 79.37 22.18 82.89 80.87 22.85 82.77 81.89 20.73 82.39 80.85 20.66 81.00 80.23 3 0 7.56-999 ?-999 ?-999 ? CL CL C 137 mALA^C 80 22.65 83.42 79.74 21.99 83.43 78.99 24.26 85.05 80.66 25.32 85.09 81.29 24.02 83.94 79.64 24.32 84.45 78.23 2 0 10.68-999 ?-999 ?-999 ? CL CL C 137 mTHR^C 81 23.26 85.92 80.81 22.49 85.76 80.20 23.26 86.50 83.24 24.06 86.92 84.06 23.31 87.00 81.79 22.21 87.99 81.53 2 0 9.57-999 ?-999 ?-999 ? CL CL C 137 mALA^C 82 22.33 85.59 83.53 21.73 85.38 82.77 23.47 84.23 85.29 23.77 84.21 86.47 22.20 84.97 84.85 21.03 84.01 84.85 2 0 8.19-999 ?-999 ?-999 ? CL CL C 137 mALA^C 83 24.19 83.63 84.34 23.91 83.84 83.41 26.69 83.42 84.55 27.74 82.75 84.64 25.32 82.75 84.68 25.25 81.45 83.86 2 0 11.46-999 ?-999 ?-999 ? CL CL C 137 mGLY^C 84 26.69 84.74 84.34 25.78 85.14 84.28 28.81 85.07 83.05 30.04 85.11 83.13 27.94 85.51 84.21-999.99-999.99-999.99 1 0 13.84-999 ?-999 ?-999 ? CL CL C 137 mLEU^C 85 28.16 84.64 81.97 27.17 84.67 82.06 28.54 85.06 79.57 27.52 85.76 79.55 28.84 84.17 80.78 28.42 82.73 80.46 3 0 14.49-999 ?-999 ?-999 ? CL CL C 138 mPRO^C 86 29.43 85.04 78.57 30.29 84.57 78.78 28.28 84.73 76.43 28.48 83.50 76.44 29.16 85.66 77.29 30.55 85.81 76.67 3 0 13.29-999 ?-999 ?-999 ? CL CL C 138 mGLN^C 87 27.31 85.32 75.72 27.32 86.32 75.80 26.94 83.75 73.75 26.51 82.63 73.47 26.32 84.58 74.91 25.27 85.57 74.40 2 0 12.71-999 ?-999 ?-999 ? CL CL C 138 mPRO^C 88 27.93 84.32 73.04 28.08 85.29 73.19 29.24 82.24 72.75 29.13 81.18 72.14 28.70 83.51 72.12 29.86 84.44 71.75 3 0 9.83-999 ?-999 ?-999 ? CL CL C 138 mTYR^C 89 29.83 82.34 73.95 29.90 83.27 74.30 29.18 80.17 75.01 29.31 78.95 74.88 30.32 81.14 74.64 31.15 81.51 75.88 3 0 8.00-999 ?-999 ?-999 ? CL CL C 138 mLEU^C 90 28.05 80.72 75.45 28.08 81.72 75.53 26.35 79.18 74.55 26.01 78.01 74.65 26.89 79.92 75.78 25.79 80.78 76.43 3 0 9.78-999 ?-999 ?-999 ? CL CL C 138 mSER^C 91 26.29 79.87 73.41 26.53 80.83 73.49 26.79 78.03 71.84 26.30 76.96 71.40 25.91 79.24 72.15 25.96 80.22 71.00 2 0 8.86-999 ?-999 ?-999 ? CL CL C 138 mARG^C 92 28.08 78.19 72.07 28.36 79.09 72.39 28.74 75.92 72.81 28.82 74.75 72.42 29.01 77.09 71.85 30.45 77.58 71.93 2 0 -5.15-999 ?-999 ?-999 ? CL CL C 138s mILE^C 93 28.39 76.24 74.06 28.40 77.22 74.24 26.79 74.42 74.65 26.73 73.21 74.83 28.04 75.23 75.07 27.82 75.87 76.46 3 0 7.19-999 ?-999 ?-999 ? CL CL C 138 mGLU^C 94 25.82 75.10 74.06 25.99 76.08 73.97 24.79 73.60 72.30 24.02 72.68 72.08 24.61 74.43 73.59 23.49 75.45 73.39 2 0 9.51-999 ?-999 ?-999 ? CL CL C 138 mASN^C 95 25.78 73.93 71.47 26.45 74.56 71.88 27.16 72.72 69.69 27.13 71.67 69.07 25.87 73.41 70.10 25.62 74.54 69.10 2 0 7.90-999 ?-999 ?-999 ? CL CL C 138 mSER^C 96 28.28 73.33 70.05 28.15 74.05 70.73 30.44 72.20 70.48 31.04 71.20 70.10 29.57 72.98 69.49 30.29 74.26 69.01 2 0 4.65-999 ?-999 ?-999 ? CL CL C 138 mLYS^C 97 30.47 72.64 71.74 29.75 73.31 71.93 31.47 70.71 73.14 30.43 70.06 73.21 31.46 72.18 72.75 31.37 73.01 74.03 2 0 -3.77-999 ?-999 ?-999 ? CL CL C 139s mGLN^C 98 32.67 70.20 73.40 33.41 70.86 73.30 32.90 68.57 75.32 32.50 67.50 75.79 32.87 68.81 73.79 34.13 68.26 73.15 2 0 -3.72-999 ?-999 ?-999 ? CL CL C 139s mSER^C 99 33.37 69.56 76.09 33.78 70.32 75.59 33.06 70.84 78.23 33.15 71.88 77.60 33.26 69.50 77.55 34.48 68.81 78.15 2 0 -4.33-999 ?-999 ?-999 ? CL CL C 139s mLEU^C 100 32.75 70.80 79.53 32.65 69.87 79.88 33.59 71.91 81.51 33.77 70.85 82.11 32.59 71.98 80.38 31.18 72.03 80.98 3 0 6.47-999 ?-999 ?-999 ? CL CL C 139 mGLN^C 101 34.24 73.03 81.81 34.13 73.76 81.14 34.12 73.11 84.23 32.96 73.52 84.14 35.04 73.15 83.03 35.79 74.48 83.04 2 0 8.79-999 ?-999 ?-999 ? CL CL C 139 mASP^C 102 34.63 72.62 85.36 35.59 72.36 85.30 33.21 73.83 86.97 32.03 73.90 87.27 33.82 72.49 86.56 34.63 71.87 87.71 2 0 9.45-999 ?-999 ?-999 ? CL CL C 135 mLYS^C 103 34.01 74.89 86.93 34.94 74.68 86.62 32.29 76.67 86.59 31.42 77.30 87.18 33.55 76.23 87.32 34.66 77.27 87.11 2 0 12.21-999 ?-999 ?-999 ? CL CL C 135 mTHR^C 104 32.21 76.32 85.30 33.00 75.79 85.00 29.85 75.89 84.76 28.76 76.46 84.85 31.11 76.68 84.41 31.50 76.41 82.94 2 0 11.77-999 ?-999 ?-999 ? CL CL C 139 mVAL^C 105 30.02 74.58 84.96 30.95 74.25 84.81 28.20 74.32 86.57 26.96 74.35 86.64 28.91 73.71 85.36 29.39 72.30 85.72 3 0 8.87-999 ?-999 ?-999 ? CL CL C 135 mGLN^C 106 29.00 74.81 87.50 29.98 74.75 87.29 27.77 76.71 88.50 26.65 76.88 88.97 28.49 75.38 88.73 29.59 75.47 89.79 2 0 9.82-999 ?-999 ?-999 ? CL CL C 135 mLYS^C 107 28.41 77.63 87.76 29.35 77.37 87.51 26.41 78.64 86.73 25.43 79.30 87.05 27.78 78.89 87.37 28.66 79.65 86.36 2 0 13.37-999 ?-999 ?-999 ? CL CL C 135 mLEU^C 108 26.36 77.67 85.82 27.24 77.21 85.68 24.13 76.64 86.02 22.95 76.94 85.95 25.15 77.31 85.10 25.48 76.37 83.94 3 0 12.53-999 ?-999 ?-999 ? CL CL C 135 mALA^C 109 24.60 75.74 86.87 25.59 75.58 86.81 22.99 76.06 88.70 21.77 75.95 88.92 23.74 75.05 87.81 24.56 74.08 88.65 2 0 10.31-999 ?-999 ?-999 ? CL CL C 135 mASN^C 110 23.74 77.03 89.20 24.71 76.97 88.96 22.18 78.92 89.28 21.10 79.16 89.78 23.20 78.09 90.04 24.33 78.97 90.57 2 0 -13.10-999 ?-999 ?-999 ? CL CL C 137s mALA^C 111 22.53 79.36 88.08 23.44 79.07 87.78 20.27 79.51 87.06 19.23 80.16 87.23 21.64 80.18 87.27 22.29 80.50 85.93 2 0 9.65-999 ?-999 ?-999 ? CL CL C 137 mLEU^C 112 20.29 78.23 86.72 21.21 77.86 86.65 18.51 76.81 87.72 17.41 76.26 87.68 19.10 77.43 86.47 19.44 76.29 85.53 3 0 9.47-999 ?-999 ?-999 ? CL CL C 137 mGLY^C 113 19.25 76.86 88.83 20.13 77.33 88.71 18.56 74.79 90.02 17.51 74.32 90.43 18.81 76.28 90.09-999.99-999.99-999.99 1 0 11.83-999 ?-999 ?-999 ? CL CL C 137 mVAL^C 114 19.52 74.04 89.49 20.30 74.58 89.15 20.83 72.05 89.82 21.76 72.83 89.93 19.46 72.57 89.40 19.11 72.07 87.96 3 0 10.85-999 ?-999 ?-999 ? CL CL C 135 mSER^C 115 20.94 70.74 90.05 20.10 70.23 89.92 23.26 70.14 89.32 22.88 70.20 88.15 22.23 70.14 90.46 22.02 68.71 90.99 2 0 7.35-999 ?-999 ?-999 ? CL CL C 135 mPRO^C 116 24.57 70.08 89.68 24.73 70.26 90.65 25.37 68.57 87.91 25.57 68.63 86.69 25.65 69.79 88.75 26.82 69.51 89.68 3 0 4.69-999 ?-999 ?-999 ? CL CL C 135 mLEU^C 117 24.89 67.49 88.54 24.79 67.61 89.53 23.56 66.44 86.73 23.75 65.92 85.63 24.56 66.23 87.85 24.02 65.16 88.80 3 0 -3.35-999 ?-999 ?-999 ? CL CL C 135s mGLU^C 118 22.51 67.22 87.00 22.46 67.53 87.95 22.17 68.28 84.78 22.02 67.82 83.64 21.54 67.57 85.98 20.38 68.39 86.55 2 0 7.05-999 ?-999 ?-999 ? CL CL C 135 mVAL^C 119 22.87 69.39 85.04 22.83 69.69 86.00 24.54 69.13 83.22 24.44 69.04 82.00 23.63 70.09 84.01 24.46 71.25 84.57 3 0 7.69-999 ?-999 ?-999 ? CL CL C 135 mARG^C 120 25.41 68.40 83.91 25.40 68.57 84.90 25.51 66.38 82.46 25.87 66.09 81.31 26.28 67.44 83.23 27.29 66.80 84.18 2 0 5.96-999 ?-999 ?-999 ? CL CL C 135 mALA^C 121 24.46 65.82 83.06 24.26 66.15 83.98 23.04 65.30 81.09 22.97 64.60 80.09 23.68 64.78 82.36 22.64 64.12 83.25 2 0 7.57-999 ?-999 ?-999 ? CL CL C 135 mALA^C 122 22.59 66.55 81.13 22.70 67.00 82.01 23.04 67.38 78.85 22.84 66.95 77.72 21.99 67.19 79.96 21.40 68.52 80.34 2 0 10.59-999 ?-999 ?-999 ? CL CL C 135 mPHE^C 123 24.15 68.01 79.19 24.15 68.34 80.14 25.65 66.93 77.56 25.77 66.92 76.34 25.25 68.21 78.28 26.42 68.77 79.06 3 0 11.03-999 ?-999 ?-999 ? CL CL C 135 mGLU^C 124 25.81 65.84 78.32 25.60 66.01 79.29 25.25 63.84 76.84 25.59 62.80 76.26 26.25 64.53 77.79 26.59 63.55 78.92 2 0 11.07-999 ?-999 ?-999 ? CL CL C 135 mARG^C 125 24.04 64.39 76.70 23.89 65.20 77.27 23.31 64.14 74.32 22.64 63.63 73.43 23.03 63.82 75.79 21.63 64.27 76.17 2 0 10.69-999 ?-999 ?-999 ? O ASN D 140 mARG^C 126 24.30 65.00 74.08 24.65 65.44 74.91 25.72 64.13 72.26 26.26 64.21 71.17 24.83 65.26 72.75 25.68 66.54 72.79 2 0 7.90-999 ?-999 ?-999 ? ND2 ASN D 140 mTYR^C 127 25.91 63.09 73.07 25.51 63.18 73.99 25.80 60.66 72.48 24.63 60.65 72.88 26.66 61.92 72.63 27.84 61.63 73.55 3 0 6.50-999 ?-999 ?-999 ? O ASN D 140 mGLU^C 128 26.39 59.62 71.92 27.34 59.79 71.64 26.58 57.27 72.39 27.57 56.82 71.83 25.73 58.35 71.72 25.61 58.06 70.22 2 0 5.56-999 ?-999 ?-999 ? O ASN D 140 mTYR^C 129 26.17 56.86 73.59 25.33 57.29 73.91 26.50 54.44 73.98 25.56 54.26 73.21 26.91 55.86 74.35 26.70 56.07 75.84 3 0 8.73-999 ?-999 ?-999 ? CL CL B 134 mMETC 130 27.19 53.45 74.55 27.91 53.77 75.17 27.48 51.15 75.39 28.61 51.34 75.83 26.91 52.03 74.28 27.50 51.62 72.93 2 0 -5.62-999 ?-999 ?-999 ? CL CL B 134s mGLU^C 131 26.68 50.17 75.82 25.79 50.13 75.36 26.64 47.82 76.55 27.43 47.00 76.07 27.08 49.25 76.87 26.50 49.68 78.22 2 0 5.72-999 ?-999 ?-999 ? CL CL B 134 mILE^D 1 34.79 55.28 89.22 34.18 54.88 89.90 35.96 54.89 87.07 36.94 54.13 87.11 35.70 55.89 88.21 37.04 56.39 88.85 3 0 12.56-999 ?-999 ?-999 ? CL CL C 135 mPRO^D 2 35.06 54.85 86.06 34.32 55.52 86.12 35.52 54.55 83.61 35.88 55.73 83.57 35.19 53.90 84.96 33.78 53.29 84.90 3 0 12.24-999 ?-999 ?-999 ? O ASN B 140 mVAL^D 3 35.40 53.77 82.54 35.27 52.80 82.77 34.09 54.06 80.48 33.41 53.05 80.74 35.45 54.27 81.17 36.60 53.62 80.33 3 0 8.69-999 ?-999 ?-999 ? O ASN B 140 mTHR^D 4 33.67 55.00 79.63 34.25 55.82 79.63 32.76 55.12 77.31 33.41 56.11 76.97 32.48 54.83 78.78 31.25 55.67 79.25 2 0 8.66-999 ?-999 ?-999 ? O ASN B 140 mHIS^D 5 32.25 54.25 76.45 31.68 53.56 76.89 31.37 55.02 74.27 30.20 54.71 74.47 32.49 54.30 75.01 32.62 52.87 74.46 3 0 6.77-999 ?-999 ?-999 ? O ASN B 140 mILE^D 6 31.73 55.97 73.42 32.72 56.11 73.37 30.93 56.53 71.11 32.04 56.41 70.60 30.77 56.74 72.62 30.82 58.25 72.93 3 0 8.17-999 ?-999 ?-999 ? O ASN D 140 mLYS^D 7 29.80 56.49 70.41 28.97 56.56 70.97 30.05 57.71 68.34 29.37 58.68 68.68 29.79 56.35 68.96 28.45 55.80 68.47 2 0 -5.49-999 ?-999 ?-999 ? O ASN D 140s mCSS^D 8 31.02 57.78 67.43 31.51 56.92 67.31 31.31 58.81 65.19 31.58 57.72 64.69 31.33 59.02 66.70 32.68 59.62 67.13 2 0 4.67-999 ?-999 ?-999 ? N ASN D 140 mLEU^D 9 30.99 59.89 64.47 30.76 60.70 65.02 32.31 60.37 62.47 32.76 61.47 62.78 30.97 59.89 63.02 29.87 60.81 62.52 3 0 -4.12-999 ?-999 ?-999 ? N ASN D 140s mARG^D 10 32.97 59.52 61.68 32.59 58.60 61.68 33.72 60.10 59.43 33.33 59.15 58.76 34.13 59.93 60.90 35.28 58.93 61.03 2 0 7.59-999 ?-999 ?-999 ? N ASN D 140 mILE^D 11 33.82 61.33 58.95 34.24 61.99 59.57 34.43 62.45 56.86 34.53 63.67 56.99 33.35 61.67 57.62 31.96 62.39 57.68 3 0 9.10-999 ?-999 ?-999 ? N ASN D 140 mASN^D 12 35.24 61.71 56.11 35.06 60.73 56.18 37.29 63.16 56.00 37.29 64.39 55.85 36.29 62.27 55.25 35.67 63.01 54.05 2 0 10.64-999 ?-999 ?-999 ? CL CL A 136 mGLY^D 13 38.12 62.52 56.83 37.93 61.54 56.89 38.75 64.16 58.62 39.47 65.11 58.95 39.20 63.18 57.56-999.99-999.99-999.99 1 0 9.98-999 ?-999 ?-999 ? UNK UNX A 208 mGLN^D 14 37.56 63.93 59.17 37.12 63.08 58.86 36.08 64.04 61.08 35.29 63.21 60.64 36.97 64.84 60.13 36.18 65.92 59.38 2 0 6.80-999 ?-999 ?-999 ? UNK UNX A 208 mILE^D 15 36.22 64.27 62.38 36.91 64.96 62.62 34.31 64.44 63.97 34.57 65.56 64.39 35.40 63.55 63.37 36.25 62.93 64.50 3 0 4.40-999 ?-999 ?-999 ? UNK UNX A 208 mLYS^D 16 33.10 63.90 63.99 33.06 62.98 63.62 31.34 63.71 65.63 30.75 62.67 65.35 31.92 64.59 64.52 30.91 64.75 63.39 2 0 -4.49-999 ?-999 ?-999 ? N ASN D 140s mCSS^D 17 31.51 64.13 66.88 31.95 65.02 66.96 29.83 63.90 68.62 28.93 63.17 69.09 31.08 63.31 68.02 32.18 63.24 69.08 2 0 4.25-999 ?-999 ?-999 ? N ASN D 140 mVAL^D 18 29.77 65.22 68.59 30.54 65.64 68.10 27.55 66.04 68.25 27.72 66.41 67.09 28.72 65.99 69.20 29.26 67.41 69.49 3 0 -4.73-999 ?-999 ?-999 ? ND2 ASN D 140s mLYS^D 19 26.37 65.65 68.73 26.42 65.24 69.64 24.24 66.96 68.48 23.47 66.76 69.42 25.14 65.83 67.95 24.35 64.52 67.79 2 0 -3.39-999 ?-999 ?-999 ? ND2 ASN D 140s mPRO^D 20 24.33 68.16 67.87 25.00 68.21 67.13 22.11 69.20 67.63 21.98 69.43 66.42 23.49 69.28 68.29 24.27 70.50 67.79 3 0 6.32-999 ?-999 ?-999 ? ND2 ASN D 140 mILE^D 21 21.10 68.86 68.43 21.37 68.75 69.39 19.12 69.91 67.26 19.46 71.05 67.60 19.72 68.68 67.94 18.76 68.16 69.04 3 0 8.43-999 ?-999 ?-999 ? ND2 ASN D 140 mSER^D 22 18.22 69.67 66.31 17.87 68.73 66.31 16.31 70.74 64.99 15.94 70.45 63.85 17.81 70.70 65.36 18.68 70.59 64.10 2 0 10.56-999 ?-999 ?-999 ? OD1 ASN D 140 mPRO^D 23 15.42 71.05 65.97 15.68 70.78 66.90 14.34 73.24 65.89 14.33 73.67 67.05 14.17 71.74 65.62 13.12 71.10 66.55 3 0 11.62-999 ?-999 ?-999 ? CL CL C 134 mASN^D 24 14.52 74.01 64.83 14.24 73.59 63.97 14.10 76.53 65.03 14.50 77.70 65.00 15.08 75.36 64.94 16.12 75.61 63.83 2 0 9.72-999 ?-999 ?-999 ? CL CL C 134 mTHR^D 25 12.81 76.23 65.14 12.58 75.26 65.02 11.67 77.40 66.94 10.91 76.64 67.54 11.84 77.28 65.42 10.49 77.05 64.69 2 0 8.48-999 ?-999 ?-999 ? CL CL C 134 mTHR^D 26 12.42 78.32 67.55 13.12 78.73 66.96 11.42 79.99 69.02 11.53 80.81 68.11 12.22 78.68 68.95 13.56 78.86 69.70 2 0 4.73-999 ?-999 ?-999 ? CL CL C 134 mPRO^D 27 10.63 80.19 70.10 10.72 79.49 70.81 10.34 82.74 70.03 9.73 83.60 69.37 9.71 81.34 70.24 9.17 81.19 71.66 3 0 4.88-999 ?-999 ?-999 ? CL CL C 134 mALA^D 28 11.52 82.97 70.60 11.86 82.22 71.17 12.56 84.44 68.92 12.35 85.52 68.37 12.23 84.23 70.40 13.49 84.27 71.26 2 0 4.54-999 ?-999 ?-999 ? CL CL C 134 mALA^D 29 13.09 83.39 68.28 13.25 82.59 68.86 12.12 83.61 66.07 12.04 84.48 65.21 13.40 83.42 66.86 14.09 82.15 66.46 2 0 6.62-999 ?-999 ?-999 ? CL CL C 134 mGLU^D 30 11.10 82.80 66.38 11.35 82.11 67.06 9.23 84.33 65.83 8.64 84.79 64.85 9.77 82.90 65.79 8.81 81.99 66.54 2 0 8.44-999 ?-999 ?-999 ? CL CL C 134 mHIS^D 31 9.41 85.00 66.96 9.97 84.50 67.63 9.46 87.43 66.32 8.72 88.14 65.63 8.86 86.34 67.22 9.01 86.72 68.69 3 0 9.35-999 ?-999 ?-999 ? CL CL C 134 mILE^D 32 10.79 87.56 66.35 11.23 86.94 67.00 11.22 88.30 64.03 11.02 89.26 63.27 11.52 88.52 65.51 13.04 88.41 65.75 3 0 9.36-999 ?-999 ?-999 ? CL CL C 136 mGLU^D 33 11.18 87.04 63.62 11.44 86.37 64.31 9.45 87.31 61.88 9.34 87.94 60.83 10.80 86.68 62.26 10.79 85.16 62.11 2 0 11.04-999 ?-999 ?-999 ? CL CL C 136 mHIS^D 34 8.45 87.14 62.74 8.68 86.61 63.56 7.13 89.23 62.50 6.49 89.85 61.66 7.12 87.71 62.48 6.06 87.14 63.43 3 0 13.80-999 ?-999 ?-999 ? CL CL C 136 mVAL^D 35 7.89 89.82 63.42 8.30 89.17 64.06 8.69 91.82 62.19 8.24 92.85 61.68 8.09 91.26 63.49 8.94 91.64 64.72 3 0 11.92-999 ?-999 ?-999 ? CL CL C 136 mARG^D 36 9.69 91.12 61.66 9.92 90.30 62.18 9.58 91.25 59.15 9.99 91.64 58.06 10.38 91.53 60.43 11.79 90.92 60.37 2 0 10.37-999 ?-999 ?-999 ? CL CL C 136 mLYS^D 37 8.43 90.59 59.30 8.23 90.33 60.25 6.81 91.55 57.70 6.38 91.65 56.54 7.55 90.29 58.18 6.58 89.18 58.55 2 0 14.02-999 ?-999 ?-999 ? CL CL C 136 mASN^D 38 6.66 92.52 58.60 6.89 92.24 59.53 7.43 94.66 57.73 8.43 94.79 58.44 6.23 93.86 58.25 5.61 94.53 59.49 2 0 15.05-999 ?-999 ?-999 ? CL CL C 136 mPRO^D 39 7.33 95.19 56.49 6.46 95.04 56.03 8.74 97.24 56.60 9.88 97.71 56.60 8.46 95.93 55.89 7.96 96.21 54.47 3 0 14.66-999 ?-999 ?-999 ? CL CL C 136 mARG^D 40 7.71 97.79 57.22 6.86 97.26 57.17 8.57 98.89 59.23 9.40 99.74 59.61 7.82 99.07 57.92 6.42 99.68 58.15 2 0 15.18-999 ?-999 ?-999 ? CL CL C 136 mARG^D 41 8.30 97.79 59.92 7.55 97.24 59.53 10.46 97.04 60.78 11.40 97.45 61.47 9.03 97.42 61.12 8.37 96.22 61.79 2 0 12.35-999 ?-999 ?-999 ? CL CL C 136 mLYS^D 42 10.62 96.24 59.72 9.77 96.01 59.24 12.88 96.92 59.14 13.99 96.92 59.68 11.93 95.74 59.32 11.85 94.90 58.04 2 0 9.98-999 ?-999 ?-999 ? CL CL C 136 mALA^D 43 12.41 97.92 58.40 11.50 97.75 58.03 13.59 99.83 59.46 14.77 100.12 59.67 13.17 99.14 58.15 12.36 100.10 57.26 2 0 11.31-999 ?-999 ?-999 ? CL CL C 136 mALA^D 44 12.62 100.08 60.33 11.71 99.79 60.05 14.08 100.04 62.30 15.03 100.71 62.73 12.91 100.73 61.60 11.68 100.73 62.47 2 0 11.11-999 ?-999 ?-999 ? CL CL C 136 mMETD 45 14.03 98.71 62.38 13.19 98.32 62.00 16.41 98.05 62.17 17.47 98.25 62.76 15.10 97.91 62.96 14.70 96.44 63.00 2 0 7.33-999 ?-999 ?-999 ? CL CL C 136 mASP^D 46 16.31 97.94 60.85 15.38 97.77 60.52 18.23 99.36 60.17 19.46 99.35 60.26 17.47 98.05 59.96 17.03 97.90 58.49 2 0 7.48-999 ?-999 ?-999 ? CL CL C 136 mARG^D 47 17.51 100.48 60.26 16.52 100.34 60.17 18.86 101.86 61.80 19.95 102.44 61.91 18.13 101.80 60.46 17.10 102.93 60.34 2 0 10.20-999 ?-999 ?-999 ? CL CL C 136 mALA^D 48 18.26 101.23 62.81 17.36 100.86 62.59 20.15 100.27 64.04 21.19 100.66 64.58 18.88 101.11 64.12 17.91 100.51 65.12 2 0 8.61-999 ?-999 ?-999 ? CL CL C 136 mALA^D 49 20.07 99.13 63.34 19.16 98.95 62.97 22.39 98.96 62.51 23.54 98.78 62.92 21.22 98.24 63.15 20.82 97.01 62.33 2 0 5.96-999 ?-999 ?-999 ? CL CL C 136 mALA^D 50 22.09 99.79 61.50 21.12 99.86 61.31 23.83 101.52 61.67 25.06 101.58 61.69 23.11 100.52 60.76 22.48 101.23 59.57 2 0 9.33-999 ?-999 ?-999 ? CL CL C 136 mARG^D 51 23.05 102.28 62.43 22.07 102.11 62.30 24.50 102.59 64.36 25.57 103.11 64.66 23.57 103.26 63.37 22.42 103.94 64.10 2 0 11.36-999 ?-999 ?-999 ? CL CL C 136 mILE^D 52 24.09 101.42 64.86 23.20 101.13 64.53 26.14 100.12 65.15 27.21 100.10 65.75 24.89 100.66 65.82 24.08 99.52 66.48 3 0 9.62-999 ?-999 ?-999 ? CL CL C 136 mALA^D 53 26.00 99.70 63.89 25.06 99.77 63.54 28.25 100.25 62.94 29.43 99.90 62.90 27.13 99.20 63.10 26.67 98.67 61.74 2 0 9.91-999 ?-999 ?-999 ? CL CL C 136 mASP^D 54 27.86 101.52 62.87 26.87 101.65 62.87 29.67 102.69 64.06 30.90 102.77 64.00 28.83 102.62 62.80 28.12 103.96 62.59 2 0 13.55-999 ?-999 ?-999 ? CL CL C 136 mLYS^D 55 28.99 102.65 65.20 27.99 102.64 65.09 30.58 101.43 66.61 31.65 101.53 67.22 29.64 102.63 66.49 28.60 102.65 67.62 2 0 14.16-999 ?-999 ?-999 ? CL CL C 136 mILE^D 56 30.20 100.31 65.99 29.30 100.37 65.55 32.30 99.31 65.13 33.40 98.97 65.57 31.04 99.10 65.96 30.26 97.84 65.49 3 0 13.01-999 ?-999 ?-999 ? CL CL C 136 mALA^D 57 32.14 99.87 63.93 31.20 100.14 63.73 34.33 101.01 63.52 35.53 100.73 63.42 33.26 100.05 62.99 32.76 100.52 61.64 2 0 15.39-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 58 33.88 102.14 64.07 32.88 102.22 64.04 35.48 102.61 65.90 36.68 102.82 66.07 34.75 103.15 64.67 33.90 104.36 65.07 3 0 16.03-999 ?-999 ?-999 ? O ASN C 140 mLYS^D 59 34.74 101.92 66.76 33.77 101.84 66.50 36.36 100.27 67.64 37.34 100.13 68.36 35.29 101.32 67.97 34.17 100.71 68.83 2 0 13.03-999 ?-999 ?-999 ? O ASN C 140 mALA^D 60 36.16 99.54 66.54 35.48 99.91 65.91 38.05 98.43 65.28 38.79 97.47 65.06 36.91 98.31 66.29 35.96 97.19 65.90 2 0 11.22-999 ?-999 ?-999 ? O ASN C 140 mGLY^D 61 38.19 99.60 64.66 37.51 100.29 64.92 38.75 100.00 62.27 39.37 100.68 61.46 39.25 99.83 63.69-999.99-999.99-999.99 1 0 12.46-999 ?-999 ?-999 ? O ASN C 140 mGLY^D 62 37.62 99.38 61.96 37.22 98.89 62.73 35.89 98.40 60.59 35.47 97.89 61.64 37.02 99.42 60.63-999.99-999.99-999.99 1 0 15.59-999 ?-999 ?-999 ? CA ASN C 140 mGLU^D 63 35.39 98.09 59.39 35.83 98.57 58.62 34.67 95.75 59.78 35.66 95.15 59.37 34.30 97.13 59.24 33.88 97.01 57.78 2 0 15.98-999 ?-999 ?-999 ? CL CL C 136 mTHR^D 64 33.88 95.28 60.74 33.19 95.93 61.07 32.98 93.07 60.53 32.14 93.60 59.80 34.01 93.92 61.25 33.75 93.85 62.77 2 0 13.78-999 ?-999 ?-999 ? ND2 ASN C 140 mPHE^D 65 33.03 91.75 60.75 33.74 91.44 61.37 30.65 91.14 60.55 29.72 91.08 59.74 32.08 90.88 60.09 32.42 89.41 60.29 3 0 13.04-999 ?-999 ?-999 ? CL CL C 136 mVAL^D 66 30.47 91.39 61.85 31.31 91.35 62.39 28.69 93.06 61.85 27.58 93.18 61.34 29.16 91.72 62.41 29.19 91.80 63.95 3 0 9.52-999 ?-999 ?-999 ? CL CL C 136 mSER^D 67 29.58 94.04 61.91 30.44 93.78 62.35 28.69 95.31 60.00 27.60 95.85 59.76 29.31 95.38 61.40 30.62 96.19 61.38 2 0 10.28-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 68 29.39 94.61 59.10 30.22 94.20 59.47 27.61 93.79 57.60 26.76 94.26 56.87 28.97 94.45 57.72 30.02 93.65 56.94 3 0 11.44-999 ?-999 ?-999 ? CL CL C 136 mARG^D 69 27.42 92.71 58.35 28.22 92.42 58.87 25.00 92.96 58.73 23.94 92.92 58.12 26.14 92.01 58.37 26.18 90.85 59.36 2 0 8.71-999 ?-999 ?-999 ? CL CL C 136 mMETD 70 25.23 93.81 59.73 26.16 93.74 60.10 23.88 95.84 59.20 22.71 96.18 59.06 24.24 94.75 60.22 24.72 95.39 61.52 2 0 -6.43-999 ?-999 ?-999 ? CL CL C 136s mLYS^D 71 24.87 96.36 58.49 25.77 95.97 58.69 23.82 96.94 56.30 23.10 97.73 55.68 24.64 97.42 57.50 25.94 98.06 57.03 2 0 9.69-999 ?-999 ?-999 ? CL CL C 136 mLYS^D 72 23.91 95.65 56.00 24.56 95.14 56.57 21.72 94.63 55.38 20.93 94.13 54.59 23.13 95.06 54.91 23.87 93.88 54.28 2 0 10.35-999 ?-999 ?-999 ? CL CL C 136 mGLY^D 73 21.42 94.82 56.66 22.17 95.19 57.21 19.79 93.04 57.42 18.64 92.62 57.30 20.10 94.51 57.20-999.99-999.99-999.99 1 0 7.48-999 ?-999 ?-999 ? CL CL C 136 mPHE^D 74 20.81 92.25 57.77 21.69 92.73 57.78 20.82 90.57 59.59 21.89 90.79 60.14 20.64 90.83 58.10 21.67 89.96 57.37 3 0 6.59-999 ?-999 ?-999 ? CL CL C 136 mTHR^D 75 19.79 90.08 60.25 18.90 90.17 59.79 20.81 88.23 61.30 20.78 87.65 60.22 19.97 89.47 61.54 18.63 89.03 62.17 2 0 4.22-999 ?-999 ?-999 ? CL CL C 136 mGLN^D 76 21.56 87.82 62.31 21.54 88.43 63.10 21.48 85.41 61.74 21.94 84.62 60.91 22.32 86.58 62.27 22.86 86.28 63.67 2 0 6.80-999 ?-999 ?-999 ? CL CL C 136 mSER^D 77 20.23 85.31 62.20 19.98 85.99 62.88 19.09 84.34 60.22 19.16 83.32 59.52 19.33 84.26 61.72 18.00 84.32 62.48 2 0 8.75-999 ?-999 ?-999 ? CL CL C 136 mGLU^D 78 18.81 85.55 59.73 18.81 86.27 60.43 19.73 85.50 57.44 19.60 84.83 56.42 18.53 85.81 58.32 18.08 87.25 58.13 2 0 9.20-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 79 20.90 86.00 57.83 20.85 86.57 58.65 22.48 84.24 57.07 22.89 83.73 56.03 22.14 85.72 57.10 23.31 86.53 57.66 3 0 10.26-999 ?-999 ?-999 ? CL CL C 136 mALA^D 80 22.32 83.54 58.20 22.03 84.10 58.98 21.69 81.31 57.28 22.16 80.36 56.64 22.56 82.08 58.28 22.33 81.55 59.71 2 0 12.44-999 ?-999 ?-999 ? CL CL C 136 mTHR^D 81 20.43 81.74 57.17 20.20 82.49 57.78 19.85 81.45 54.77 19.89 80.55 53.93 19.48 81.13 56.24 18.04 81.56 56.57 2 0 14.06-999 ?-999 ?-999 ? CL CL C 136 mALA^D 82 20.14 82.71 54.49 20.02 83.33 55.28 21.86 82.49 52.68 22.02 82.28 51.48 20.58 83.17 53.19 20.79 84.68 53.23 2 0 14.66-999 ?-999 ?-999 ? CL CL C 136 mALA^D 83 22.77 82.14 53.58 22.48 82.26 54.53 24.22 80.08 53.29 25.31 79.51 53.10 24.09 81.62 53.17 25.21 82.33 53.94 2 0 16.24-999 ?-999 ?-999 ? CL CL C 136 mGLY^D 84 23.10 79.43 53.59 22.30 80.01 53.74 23.93 77.45 54.82 24.54 76.39 54.72 23.06 77.97 53.69-999.99-999.99-999.99 1 0 16.35-999 ?-999 ?-999 ? OD1 ASN D 140 mLEU^D 85 23.98 78.23 55.90 23.42 79.05 55.83 23.93 77.69 58.31 22.80 78.18 58.37 24.79 77.89 57.06 25.82 78.99 57.34 3 0 14.38-999 ?-999 ?-999 ? OD1 ASN D 140 mPRO^D 86 24.47 76.96 59.29 25.34 76.51 59.07 24.17 78.05 61.46 25.31 78.52 61.43 23.82 76.84 60.59 24.41 75.55 61.16 3 0 12.47-999 ?-999 ?-999 ? OD1 ASN D 140 mGLN^D 87 23.19 78.54 62.22 22.36 77.99 62.20 24.37 79.67 64.12 25.10 80.64 64.38 23.32 79.76 63.01 21.95 80.14 63.56 2 0 13.32-999 ?-999 ?-999 ? CL CL C 136 mPRO^D 88 24.45 78.52 64.79 23.71 77.87 64.63 26.94 78.50 65.02 27.81 79.17 65.58 25.58 78.30 65.69 25.40 76.84 66.11 3 0 9.84-999 ?-999 ?-999 ? CL CL C 138 mTYR^D 89 27.12 77.94 63.83 26.35 77.38 63.50 28.58 79.60 62.71 29.72 80.10 62.76 28.36 78.13 63.08 28.41 77.25 61.82 3 0 9.54-999 ?-999 ?-999 ? CL CL C 138 mLEU^D 90 27.50 80.29 62.34 26.65 79.76 62.33 27.99 82.53 63.20 28.84 83.41 63.08 27.58 81.70 62.00 26.29 82.21 61.37 3 0 12.29-999 ?-999 ?-999 ? CL CL C 138 mSER^D 91 27.40 82.24 64.37 26.68 81.55 64.30 29.30 82.74 65.92 29.95 83.68 66.40 27.80 82.90 65.63 27.01 82.36 66.82 2 0 10.83-999 ?-999 ?-999 ? CL CL C 138 mARG^D 92 29.84 81.56 65.63 29.20 80.87 65.29 32.07 82.15 64.81 33.14 82.66 65.15 31.25 81.33 65.82 31.59 79.84 65.74 2 0 8.09-999 ?-999 ?-999 ? CL CL C 138 mILE^D 93 31.55 82.29 63.59 30.69 81.80 63.45 32.29 84.58 63.00 33.30 85.26 62.76 32.21 83.11 62.56 31.50 82.99 61.18 3 0 11.32-999 ?-999 ?-999 ? CL CL C 138 mGLU^D 94 31.25 85.07 63.67 30.52 84.41 63.83 32.06 86.73 65.34 32.53 87.85 65.53 31.21 86.46 64.11 29.76 86.89 64.37 2 0 12.86-999 ?-999 ?-999 ? CL CL C 136 mASN^D 95 32.28 85.71 66.17 32.05 84.81 65.78 34.08 85.14 67.90 34.98 85.69 68.52 32.81 85.89 67.53 31.74 85.53 68.55 2 0 10.50-999 ?-999 ?-999 ? ND2 ASN C 140 mSER^D 96 34.13 83.87 67.52 33.44 83.62 66.84 36.22 82.62 67.01 37.41 82.69 67.35 35.13 82.94 68.04 34.43 81.65 68.52 2 0 8.33-999 ?-999 ?-999 ? CL CL C 138 mLYS^D 97 35.82 82.33 65.77 34.86 82.57 65.61 37.93 82.48 64.32 37.95 83.71 64.28 36.67 81.72 64.74 35.85 81.40 63.49 2 0 8.87-999 ?-999 ?-999 ? UNK UNX C 219 mGLN^D 98 38.96 81.71 63.97 38.76 80.74 64.04 40.42 82.39 62.03 41.14 83.28 61.56 40.25 82.26 63.55 41.39 81.43 64.14 2 0 7.75-999 ?-999 ?-999 ? UNK UNX C 217 mSER^D 99 39.76 81.53 61.26 39.30 80.80 61.77 38.43 81.15 59.16 37.58 80.55 59.83 39.74 81.65 59.80 40.94 80.94 59.18 2 0 10.82-999 ?-999 ?-999 ? UNK UNX C 215 mLEU^D 100 38.28 81.44 57.86 39.01 82.02 57.50 37.70 80.12 55.88 38.67 80.51 55.24 37.17 80.94 57.05 36.35 82.12 56.50 3 0 14.28-999 ?-999 ?-999 ? UNK UNX C 212 mGLN^D 101 37.07 78.98 55.62 36.42 78.69 56.32 36.86 79.05 53.19 35.93 79.87 53.31 37.33 78.23 54.39 36.56 76.91 54.40 2 0 15.46-999 ?-999 ?-999 ? UNK UNX A 211 mASP^D 102 37.47 78.82 52.04 38.15 78.09 52.05 35.68 79.46 50.51 35.02 80.45 50.21 37.15 79.61 50.86 38.03 79.24 49.67 2 0 19.10-999 ?-999 ?-999 ? UNK UNX A 211 mLYS^D 103 35.18 78.23 50.59 35.83 77.54 50.90 32.79 78.78 51.02 31.78 79.22 50.49 33.78 77.94 50.23 33.49 76.45 50.44 2 0 19.29-999 ?-999 ?-999 ? UNK UNX A 211 mTHR^D 104 33.09 79.00 52.30 33.94 78.55 52.57 32.26 81.29 52.86 31.20 81.93 52.80 32.26 79.79 53.21 32.76 79.62 54.65 2 0 17.94-999 ?-999 ?-999 ? CL CL C 138 mVAL^D 105 33.45 81.85 52.63 34.22 81.23 52.77 32.72 83.51 51.01 32.11 84.58 50.92 33.60 83.23 52.21 35.05 83.51 51.82 3 0 19.98-999 ?-999 ?-999 ? CL CL C 138 mGLN^D 106 32.64 82.54 50.12 33.14 81.71 50.35 30.38 82.63 49.19 29.62 83.52 48.76 31.87 82.70 48.89 32.32 81.69 47.82 2 0 21.95-999 ?-999 ?-999 ? CL CL C 136 mLYS^D 107 29.97 81.60 49.94 30.69 80.95 50.17 28.11 82.79 51.03 27.00 83.26 50.75 28.58 81.48 50.38 28.41 80.35 51.38 2 0 19.88-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 108 28.99 83.36 51.87 29.87 82.89 51.93 28.66 85.80 51.74 27.78 86.67 51.88 28.68 84.56 52.63 29.68 84.75 53.76 3 0 16.74-999 ?-999 ?-999 ? CL CL C 136 mALA^D 109 29.63 85.87 50.82 30.26 85.09 50.84 28.48 87.08 49.04 27.96 88.17 48.81 29.73 86.99 49.89 30.97 86.84 49.02 2 0 18.41-999 ?-999 ?-999 ? CL CL C 136 mASN^D 110 28.00 85.93 48.58 28.54 85.13 48.84 25.56 86.28 48.54 24.72 87.01 48.02 26.79 85.85 47.77 26.57 84.44 47.21 2 0 19.23-999 ?-999 ?-999 ? CL CL C 136 mALA^D 111 25.45 85.81 49.79 26.22 85.24 50.07 24.15 87.63 50.85 23.04 88.17 50.78 24.31 86.12 50.65 24.45 85.41 51.97 2 0 15.83-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 112 25.29 88.28 51.10 26.10 87.70 51.07 25.53 90.53 50.11 25.40 91.76 50.16 25.35 89.70 51.37 26.54 90.00 52.30 3 0 14.43-999 ?-999 ?-999 ? CL CL C 136 mGLY^D 113 25.84 89.86 49.00 25.89 88.87 49.12 27.26 91.54 47.77 27.12 92.69 47.34 26.10 90.54 47.73-999.99-999.99-999.99 1 0 17.92-999 ?-999 ?-999 ? CL CL C 136 mVAL^D 114 28.40 91.10 48.30 28.32 90.17 48.68 30.78 91.00 47.88 30.60 89.78 47.77 29.63 91.89 48.33 29.92 92.47 49.76 3 0 18.81-999 ?-999 ?-999 ? CL CL C 136 mSER^D 115 31.94 91.57 47.62 31.96 92.56 47.76 33.67 89.90 48.27 33.45 90.18 49.44 33.10 90.78 47.16 34.20 91.69 46.61 2 0 21.80-999 ?-999 ?-999 ? CL CL C 136 mPRO^D 116 34.38 88.81 47.89 34.30 88.60 46.92 36.17 88.86 49.60 36.32 88.63 50.81 35.19 88.01 48.81 35.96 87.09 47.87 3 0 22.32-999 ?-999 ?-999 ? CL CL C 136 mLEU^D 117 36.81 89.83 48.94 36.61 89.86 47.96 37.06 91.50 50.74 37.64 91.61 51.82 37.74 90.75 49.61 38.36 91.76 48.64 3 0 22.44-999 ?-999 ?-999 ? ND2 ASN C 140 mGLU^D 118 35.85 91.99 50.51 35.51 91.86 49.57 34.86 91.76 52.76 35.24 92.11 53.88 35.10 92.67 51.56 33.79 93.26 51.05 2 0 19.91-999 ?-999 ?-999 ? CL CL C 136 mVAL^D 119 34.26 90.60 52.51 33.95 90.49 51.57 35.41 89.31 54.30 35.48 89.42 55.51 34.09 89.58 53.55 33.51 88.27 52.97 3 0 18.13-999 ?-999 ?-999 ? CL CL C 136 mARG^D 120 36.47 88.99 53.57 36.32 88.97 52.58 38.27 89.86 54.99 38.70 89.68 56.13 37.73 88.68 54.21 38.76 88.16 53.21 2 0 17.91-999 ?-999 ?-999 ? ND2 ASN C 140 mALA^D 121 38.23 91.05 54.40 37.83 91.05 53.49 38.02 92.51 56.39 38.65 92.93 57.37 38.74 92.26 55.07 38.61 93.48 54.16 2 0 17.10-999 ?-999 ?-999 ? ND2 ASN C 140 mALA^D 122 36.71 92.27 56.40 36.35 91.95 55.53 36.27 91.48 58.67 36.53 91.87 59.81 35.88 92.46 57.57 34.42 92.28 57.19 2 0 15.58-999 ?-999 ?-999 ? ND2 ASN C 140 mPHE^D 123 36.30 90.20 58.32 36.02 90.03 57.37 38.05 89.47 59.89 38.18 89.40 61.12 36.71 89.14 59.22 36.80 87.85 58.43 3 0 13.44-999 ?-999 ?-999 ? ND2 ASN C 140 mGLU^D 124 39.04 89.87 59.08 38.76 89.93 58.12 40.52 91.40 60.49 41.61 91.67 61.00 40.40 90.19 59.56 41.39 90.38 58.40 2 0 12.18-999 ?-999 ?-999 ? ND2 ASN C 140 mARG^D 125 39.41 92.12 60.71 38.61 91.80 60.20 39.30 92.85 63.08 39.38 93.69 63.99 39.40 93.28 61.61 38.27 94.24 61.24 2 0 11.04-999 ?-999 ?-999 ? ND2 ASN C 140 mARG^D 126 39.11 91.55 63.31 38.92 91.01 62.49 40.64 90.81 65.10 40.90 90.35 66.21 39.18 90.96 64.64 38.51 89.59 64.66 2 0 7.65-999 ?-999 ?-999 ? ND2 ASN C 140 mTYR^D 127 41.59 91.18 64.26 41.27 91.47 63.36 43.63 92.54 64.80 43.03 93.56 64.41 42.99 91.15 64.68 43.83 90.29 63.74 3 0 7.12-999 ?-999 ?-999 ? N ASN C 140 mGLU^D 128 44.84 92.56 65.35 45.17 91.66 65.63 46.95 93.58 64.81 47.85 92.91 65.34 45.62 93.77 65.52 45.86 94.01 67.01 2 0 6.07-999 ?-999 ?-999 ? N ASN C 140 mTYR^D 129 47.08 94.15 63.61 46.28 94.67 63.32 49.30 95.11 63.15 49.00 96.00 63.95 48.30 94.02 62.81 47.97 94.10 61.32 3 0 9.08-999 ?-999 ?-999 ? N ASN C 140 mMETD 130 50.48 95.04 62.54 50.56 94.27 61.91 52.58 96.00 61.64 53.02 94.93 61.22 51.56 96.01 62.78 52.26 95.72 64.11 2 0 11.11-999 ?-999 ?-999 ? N ASN C 140