HEADER UNKNOWN FUNCTION 31-JAN-07 2OQM COMPND HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA DENITRIFICANS; SOURCE 3 ORGANISM_TAXID: 192073; SOURCE 4 STRAIN: OS217, DSM 15013; SOURCE 5 ATCC: BAA-1090; SOURCE 6 GENE: YP_561575.1, SDEN_0562; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 10 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 11 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 13 8 HET MSE A 35 8 HET MSE A 166 8 HET MSE B 1 8 HET MSE B 13 8 HET MSE B 35 8 HET MSE B 166 8 HET MSE C 1 8 HET MSE C 13 8 HET MSE C 35 8 HET MSE C 166 8 HET MSE D 1 8 HET MSE D 13 8 HET MSE D 35 8 HET MSE D 166 8 HET CL D 174 1 HET EDO A 174 4 HET EDO A 175 4 HET EDO A 176 4 HET EDO A 177 4 HET EDO B 174 4 HET EDO B 175 4 HET EDO B 176 4 HET EDO B 177 4 HET EDO B 178 4 HET EDO B 179 4 HET EDO C 174 4 HET EDO C 175 4 HET EDO D 175 4 HET EDO D 176 4 HET EDO D 177 4 HET EDO D 178 4 HET EDO D 179 4 HET FMT A 178 3 HET FMT A 179 3 HET FMT A 180 3 HET FMT A 181 3 HET FMT A 182 3 HET FMT A 183 3 HET FMT A 184 3 HET FMT A 185 3 HET FMT A 186 3 HET FMT B 180 3 HET FMT B 181 3 HET FMT B 182 3 HET FMT B 183 3 HET FMT B 184 3 HET FMT B 185 3 HET FMT C 176 3 HET FMT C 177 3 HET FMT C 178 3 HET FMT C 179 3 HET FMT C 180 3 HET FMT D 180 3 HET FMT D 181 3 HET FMT D 182 3 HET FMT D 183 3 SITE 1 AC1 3 ARG D 42 ASN D 49 EDO D 179 SITE 1 AC2 4 ALA A 111 THR A 126 TYR A 128 HOH A 320 SITE 1 AC3 5 ILE A 132 GLU A 133 ASP B 4 VAL B 8 SITE 1 AC4 7 LEU A 5 GLN A 9 PHE A 10 ILE A 136 SITE 1 AC5 5 ASN A 18 ASP A 22 ARG A 89 HOH A 199 SITE 1 AC6 3 GLY B 0 ASP B 4 HOH B 270 SITE 1 AC7 7 ILE A 132 ILE A 136 PRO A 137 LEU B 5 SITE 1 AC8 8 HIS A 152 LEU B 43 ALA B 44 HOH B 191 SITE 1 AC9 9 ASN B 153 GLY B 154 HOH B 248 ALA C 44 SITE 1 BC1 7 VAL B 37 ASN B 40 SER B 41 EDO B 179 SITE 1 BC2 6 SER B 41 ARG B 42 HIS B 152 ASN B 153 SITE 1 BC3 9 HIS A 152 ASN A 153 HOH A 198 HIS C 152 SITE 1 BC4 7 LEU C 5 GLN C 9 PHE C 10 ILE C 136 SITE 1 BC5 8 ALA A 44 ALA A 45 ARG B 151 HIS B 152 SITE 1 BC6 6 ILE C 132 ILE C 136 LEU D 5 GLN D 9 SITE 1 BC7 3 GLN D 71 TYR D 98 GLY D 101 SITE 1 BC8 5 SER D 41 ARG D 42 HIS D 152 ASN D 153 SITE 1 BC9 6 VAL A 37 ARG D 42 PHE D 48 CL D 174 SITE 1 CC1 4 ASN A 40 ARG A 42 HOH A 235 VAL D 37 SITE 1 CC2 4 GLN A 71 PHE A 102 ASP A 106 HOH A 248 SITE 1 CC3 2 ASP A 4 HOH A 193 SITE 1 CC4 5 ASP A 36 ASN A 40 HOH A 196 HOH A 332 SITE 1 CC5 4 GLN A 71 THR A 74 ALA A 75 TYR A 98 SITE 1 CC6 2 ASP A 59 HOH A 267 SITE 1 CC7 6 LYS A 12 ASN A 16 GLY A 164 ALA A 165 SITE 1 CC8 2 ALA A 108 ALA A 111 SITE 1 CC9 5 GLN A 47 TYR B 147 ARG B 151 FMT B 185 SITE 1 DC1 4 LYS B 23 PHE B 27 VAL B 155 GLU B 156 SITE 1 DC2 4 LYS B 12 ASN B 16 GLY B 164 ALA B 165 SITE 1 DC3 1 THR B 84 SITE 1 DC4 6 PHE A 48 PHE A 141 HIS A 142 LYS B 159 SITE 1 DC5 2 LYS C 23 ASP C 161 SITE 1 DC6 2 GLU C 133 HOH D 192 SITE 1 DC7 3 GLN C 71 GLY C 101 HOH C 230 SITE 1 DC8 4 LYS C 23 PHE C 27 VAL C 155 GLU C 156 SITE 1 DC9 2 ASP A 4 GLU A 104 SITE 1 EC1 6 LYS B 31 ASP C 46 HOH C 219 ARG D 151 SITE 1 EC2 2 ALA D 111 THR D 126 mHIS~A -7 9.18 -4.21 1.59 8.45 -3.72 1.11 9.37 -5.12 3.87 9.72 -6.02 4.59 8.94 -5.40 2.44 9.70 -6.61 1.91 3 0 8.49-999 ?-999 ?-999 ? O2 FMT A 186 mGLU~A -6 9.32 -3.87 4.29 8.88 -3.22 3.67 9.28 -4.34 6.76 9.99 -4.75 7.67 9.92 -3.54 5.60 9.91 -2.04 5.86 2 0 5.42-999 ?-999 ?-999 ? O2 FMT A 186 mASN~A -5 7.96 -4.59 6.70 7.49 -4.17 5.92 7.97 -6.79 7.89 8.15 -7.28 8.99 7.31 -5.40 7.73 5.81 -5.56 7.46 2 0 3.80-999 ?-999 ?-999 ? O1 FMT A 186 mLEU~A -4 8.34 -7.42 6.78 8.16 -6.90 5.95 10.30 -8.68 7.50 10.66 -9.55 8.31 8.95 -8.74 6.80 9.11 -9.21 5.36 3 0 7.14-999 ?-999 ?-999 ? O1 FMT A 186 mTYR~A -3 11.07 -7.64 7.20 10.66 -6.99 6.55 12.31 -7.14 9.29 13.02 -7.72 10.10 12.40 -7.50 7.82 13.30 -6.53 7.03 3 0 7.79-999 ?-999 ?-999 ? O1 FMT A 186 mPHE~A -2 11.45 -6.19 9.64 10.88 -5.81 8.91 10.89 -6.91 11.83 11.41 -7.15 12.91 11.36 -5.76 10.99 10.42 -4.60 11.15 3 0 5.39-999 ?-999 ?-999 ? O1 FMT A 186 mGLN~A -1 9.90 -7.65 11.34 9.59 -7.41 10.41 10.33 -9.86 12.35 10.44 -10.40 13.43 9.35 -8.72 12.16 7.98 -9.20 11.63 2 0 6.18-999 ?-999 ?-999 ? O1 FMT A 186 mGLY~A 0 11.05 -10.23 11.31 10.85 -9.72 10.47 13.18 -10.97 12.37 13.52 -11.77 13.22 12.04 -11.30 11.41-999.99-999.99-999.99 1 0 7.71-999 ?-999 ?-999 ? O1 FMT A 181 mMETA 1 13.76 -9.77 12.22 13.43 -9.25 11.44 14.34 -9.26 14.59 15.05 -9.75 15.47 14.79 -9.28 13.13 15.24 -7.88 12.68 2 0 7.97-999 ?-999 ?-999 ? O1 FMT A 181 mLEU~A 2 13.18 -8.68 14.85 12.70 -8.35 14.04 12.41 -9.89 16.85 12.71 -10.12 18.00 12.69 -8.53 16.24 11.49 -7.57 16.30 3 0 8.55-999 ?-999 ?-999 ? C1 EDO A 176 mTYR~A 3 11.84 -10.81 16.06 11.54 -10.44 15.18 13.04 -12.91 16.81 13.18 -13.55 17.85 11.68 -12.23 16.45 10.97 -13.00 15.31 3 0 8.78-999 ?-999 ?-999 ? O1 FMT A 181 mASP~A 4 14.01 -12.76 15.95 13.76 -12.22 15.14 16.06 -12.74 17.34 16.75 -13.44 18.06 15.34 -13.33 16.15 16.18 -13.16 14.87 2 0 5.96-999 ?-999 ?-999 ? O1 FMT A 181s mLEU~A 5 15.90 -11.44 17.58 15.27 -10.98 16.96 16.01 -11.17 20.03 16.70 -11.12 21.05 16.59 -10.77 18.68 16.47 -9.27 18.53 3 0 -4.09-999 ?-999 ?-999 ? O1 EDO A 176s mTHR~A 6 14.72 -11.51 20.05 14.31 -11.63 19.15 13.65 -13.13 21.48 14.39 -13.85 22.16 14.00 -11.68 21.30 12.78 -10.73 21.40 2 0 5.35-999 ?-999 ?-999 ? O1 EDO A 176 mVAL~A 7 12.65 -13.62 20.77 12.22 -12.97 20.15 13.45 -15.98 20.81 13.70 -16.86 21.66 12.27 -15.03 20.95 11.12 -15.45 20.00 3 0 5.54-999 ?-999 ?-999 ? C FMT A 180 mVAL~A 8 14.19 -15.85 19.72 13.99 -15.04 19.17 16.45 -16.63 20.31 16.86 -17.54 21.03 15.20 -16.83 19.41 15.53 -16.79 17.94 3 0 4.10-999 ?-999 ?-999 ? O2 FMT A 180 mGLN~A 9 17.03 -15.45 20.30 16.56 -14.77 19.73 18.04 -15.20 22.55 18.88 -15.71 23.30 18.25 -15.21 21.07 19.05 -13.97 20.55 2 0 -4.92-999 ?-999 ?-999 ? O1 EDO A 176s mPHE~A 10 16.89 -14.72 23.02 16.27 -14.32 22.35 16.41 -16.22 24.93 16.78 -16.54 26.08 16.61 -14.79 24.45 15.35 -14.04 24.83 3 0 -5.68-999 ?-999 ?-999 ? O1 EDO A 176s mSER~A 11 15.78 -17.06 24.10 15.39 -16.64 23.28 17.07 -19.17 24.52 17.31 -19.96 25.39 15.68 -18.50 24.42 14.82 -19.24 23.39 2 0 5.70-999 ?-999 ?-999 ? C FMT A 180 mLYS~A 12 17.94 -18.88 23.58 17.56 -18.33 22.83 20.01 -18.92 24.90 20.64 -19.73 25.55 19.31 -19.33 23.64 20.10 -18.79 22.45 2 0 -4.41-999 ?-999 ?-999 ? O1 FMT A 185s mMETA 13 19.90 -17.66 25.27 19.30 -17.10 24.69 20.00 -17.76 27.72 20.73 -17.96 28.69 20.59 -17.16 26.44 20.51 -15.66 26.50 2 0 6.27-999 ?-999 ?-999 ? O1 FMT A 185 mLEU~A 14 18.70 -18.01 27.75 18.20 -17.73 26.94 18.55 -20.10 29.04 18.78 -20.58 30.17 18.09 -18.66 28.92 16.57 -18.57 28.94 3 0 7.55-999 ?-999 ?-999 ? O1 FMT A 185 mLYS~A 15 18.65 -20.80 27.92 18.29 -20.35 27.11 20.70 -22.07 28.42 21.18 -22.93 29.17 19.25 -22.13 27.92 19.18 -22.73 26.53 2 0 4.89-999 ?-999 ?-999 ? O1 FMT A 185 mASN~A 16 21.40 -21.05 28.00 20.92 -20.47 27.34 22.82 -20.60 29.97 23.69 -21.13 30.69 22.77 -20.84 28.47 23.42 -19.68 27.72 2 0 -4.91-999 ?-999 ?-999 ? O1 FMT A 185s mLEU~A 17 21.83 -19.87 30.49 21.18 -19.50 29.82 21.55 -20.98 32.67 22.10 -21.21 33.76 21.75 -19.64 31.92 20.61 -18.66 32.22 3 0 8.52-999 ?-999 ?-999 ? O1 FMT A 185 mASN~A 18 20.77 -21.86 32.07 20.34 -21.55 31.22 21.92 -23.97 32.69 22.19 -24.66 33.71 20.60 -23.19 32.64 19.53 -23.96 31.85 2 0 -5.74-999 ?-999 ?-999 ? O2 EDO A 177s mALA~A 19 22.72 -23.86 31.63 22.31 -23.32 30.90 25.05 -23.94 32.58 25.90 -24.66 33.11 24.06 -24.49 31.54 24.68 -24.26 30.11 2 0 6.18-999 ?-999 ?-999 ? O2 EDO A 177 mILE~A 20 24.97 -22.63 32.79 24.37 -22.16 32.14 25.37 -22.59 35.25 26.27 -22.79 36.06 25.68 -21.96 33.87 25.40 -20.47 33.82 3 0 8.94-999 ?-999 ?-999 ? O2 EDO A 177 mPHE~A 21 24.10 -22.94 35.49 23.47 -22.77 34.73 24.12 -24.96 36.89 24.30 -25.45 38.03 23.70 -23.53 36.75 22.21 -23.32 36.98 3 0 7.35-999 ?-999 ?-999 ? O2 EDO A 177 mASP~A 22 24.29 -25.64 35.77 23.98 -25.20 34.93 26.33 -26.86 36.38 26.75 -27.70 37.17 24.91 -26.96 35.82 24.97 -27.64 34.45 2 0 -5.82-999 ?-999 ?-999 ? O2 EDO A 177s mLYS~A 23 27.10 -25.85 35.98 26.70 -25.28 35.26 28.33 -25.29 38.05 29.16 -25.77 38.82 28.42 -25.65 36.58 29.25 -24.61 35.81 2 0 9.56-999 ?-999 ?-999 ? O2 EDO A 177 mALA~A 24 27.35 -24.47 38.44 26.79 -24.12 37.69 26.86 -25.38 40.71 27.41 -25.55 41.78 27.15 -24.13 39.87 26.07 -23.08 40.04 2 0 10.80-999 ?-999 ?-999 ? O2 EDO A 177 mGLU~A 25 26.03 -26.29 40.21 25.58 -26.03 39.36 27.11 -28.40 41.01 27.39 -29.02 42.06 25.85 -27.58 40.91 24.80 -28.44 40.19 2 0 9.68-999 ?-999 ?-999 ? O2 EDO A 177 mALA~A 26 27.88 -28.46 39.92 27.51 -27.99 39.11 30.08 -28.58 41.03 30.58 -29.30 41.88 29.17 -29.18 39.97 29.86 -29.23 38.60 2 0 11.32-999 ?-999 ?-999 ? O2 EDO A 177 mPHE~A 27 30.22 -27.26 41.05 29.73 -26.80 40.31 30.59 -26.88 43.50 31.40 -27.09 44.38 31.01 -26.57 42.06 30.86 -25.07 41.84 3 0 12.53-999 ?-999 ?-999 ? O1 EDO C 174 mALA~A 28 29.29 -26.82 43.72 28.76 -26.65 42.89 28.95 -28.40 45.51 29.25 -28.61 46.69 28.69 -26.99 45.03 27.21 -26.75 44.95 2 0 9.86-999 ?-999 ?-999 ? O2 EDO D 179 mGLU~A 29 28.85 -29.37 44.61 28.57 -29.07 43.70 30.59 -30.93 45.29 30.96 -31.45 46.33 29.12 -30.74 44.98 28.68 -31.66 43.84 2 0 11.90-999 ?-999 ?-999 ? O2 EDO D 179 mLEU~A 30 31.44 -30.47 44.39 30.99 -30.03 43.61 33.46 -29.89 45.72 34.33 -30.42 46.40 32.88 -30.60 44.51 33.55 -30.05 43.26 3 0 13.15-999 ?-999 ?-999 ? O2 EDO D 179 mLYS~A 31 32.99 -28.68 45.98 32.29 -28.37 45.34 32.65 -28.09 48.39 32.93 -27.51 49.41 33.48 -27.89 47.11 33.50 -26.42 46.68 2 0 10.19-999 ?-999 ?-999 ? O2 EDO D 179 mLYS.A 32 31.65 -28.95 48.32 31.60 -29.43 47.44 30.22 -27.84 49.95 30.24 -27.59 51.16 30.73 -29.17 49.42 31.38 -29.99 50.55 2 0 8.15-999 ?-999 ?-999 ? O2 EDO D 179 mVAL.A 33 29.77 -27.00 49.01 29.93 -27.34 48.09 27.64 -25.94 49.15 27.18 -26.67 48.28 29.14 -25.70 49.28 29.63 -24.65 48.24 3 0 5.59-999 ?-999 ?-999 ? O2 EDO D 179 mASP~A 34 26.87 -25.33 50.03 27.38 -24.79 50.70 24.90 -24.54 48.90 25.25 -23.37 48.82 25.44 -25.44 50.02 24.97 -24.96 51.38 2 0 5.15-999 ?-999 ?-999 ? O2 EDO D 179 mMETA 35 24.05 -25.09 48.02 23.84 -26.05 48.21 22.73 -23.05 47.37 22.71 -22.02 46.69 23.50 -24.30 46.90 22.60 -25.20 46.04 2 0 7.66-999 ?-999 ?-999 ? O1 FMT A 182 mASP~A 36 22.08 -23.15 48.52 22.14 -24.05 48.95 22.23 -20.80 49.31 21.76 -19.64 49.15 21.35 -22.02 49.08 20.68 -22.40 50.40 2 0 -4.34-999 ?-999 ?-999 ? O1 FMT A 182s mVAL~A 37 23.49 -21.03 49.65 23.71 -22.00 49.74 24.68 -19.20 48.58 24.57 -18.00 48.56 24.46 -19.96 49.89 25.83 -20.50 50.45 3 0 -3.91-999 ?-999 ?-999 ? O1 FMT A 182s mLEU~A 38 24.88 -19.94 47.48 24.93 -20.92 47.65 23.77 -18.60 45.70 23.86 -17.47 45.21 25.02 -19.35 46.15 25.42 -20.43 45.08 3 0 7.29-999 ?-999 ?-999 ? O1 FMT A 182 mLEU~A 39 22.61 -19.23 45.85 22.70 -20.15 46.25 21.05 -17.33 46.19 20.39 -16.48 45.64 21.34 -18.62 45.45 20.18 -19.60 45.69 3 0 7.26-999 ?-999 ?-999 ? O1 FMT A 182 mASN~A 40 21.51 -17.19 47.42 22.02 -17.98 47.78 22.43 -14.97 48.12 22.38 -13.98 48.82 21.28 -15.96 48.17 20.92 -16.27 49.60 2 0 5.02-999 ?-999 ?-999 ? O2 FMT A 182s mSER.A 41 23.45 -15.25 47.31 23.36 -16.09 46.79 24.29 -13.24 46.26 23.31 -13.28 45.55 24.60 -14.37 47.22 25.83 -15.15 46.76 2 0 3.87-999 ?-999 ?-999 ? O2 FMT A 178 mARG.A 42 25.11 -12.21 46.35 25.87 -12.38 46.98 26.28 -10.22 45.54 27.20 -10.52 46.28 24.94 -10.96 45.63 23.96 -10.07 46.33 2 0 -5.01-999 ?-999 ?-999 ? O2 FMT A 178s mLEU.A 43 26.35 -9.25 44.63 25.49 -9.13 44.13 27.68 -7.20 45.25 28.74 -6.64 45.40 27.59 -8.46 44.40 27.72 -8.06 42.94 3 0 6.59-999 ?-999 ?-999 ? C2 EDO D 175 mALA.A 44 26.56 -6.79 45.84 25.77 -7.36 45.62 25.34 -5.76 47.63 24.31 -6.35 47.24 26.51 -5.62 46.72 26.43 -4.30 45.94 2 0 -3.59-999 ?-999 ?-999 ? O2 EDO D 175s mALA.A 45 25.46 -5.18 48.81 26.28 -4.62 48.91 23.03 -4.89 49.46 22.02 -5.46 49.89 24.44 -5.39 49.84 24.89 -4.70 51.18 2 0 -3.87-999 ?-999 ?-999 ? O2 EDO D 175s mASP.A 46 22.97 -3.85 48.63 23.87 -3.48 48.40 21.41 -3.68 46.69 20.65 -2.98 46.03 21.70 -3.30 48.13 21.67 -1.76 48.31 2 0 6.35-999 ?-999 ?-999 ? O2 EDO D 175 mGLN.A 47 22.04 -4.76 46.19 22.74 -5.14 46.78 21.01 -6.67 45.02 21.28 -7.43 45.95 21.73 -5.32 44.87 22.98 -5.45 43.99 2 0 -4.45-999 ?-999 ?-999 ? O1 FMT B 180s mPHE.A 48 20.05 -6.93 44.14 19.91 -6.18 43.49 20.18 -9.41 44.08 21.18 -9.40 43.41 19.27 -8.20 44.14 18.36 -8.25 42.92 3 0 -6.54-999 ?-999 ?-999 ? O1 FMT B 180s mASN~A 49 19.82 -10.47 44.81 18.96 -10.36 45.30 20.41 -12.57 43.63 19.73 -12.20 42.67 20.61 -11.67 44.87 20.36 -12.41 46.16 2 0 6.49-999 ?-999 ?-999 ? O2 FMT A 178 mLEU~A 50 21.07 -13.72 43.62 21.52 -13.96 44.48 19.73 -15.04 42.00 19.41 -15.01 40.84 21.13 -14.55 42.42 22.12 -15.72 42.60 3 0 8.77-999 ?-999 ?-999 ? O2 FMT A 178 mILE~A 51 18.92 -15.46 42.97 19.34 -15.44 43.88 16.82 -14.79 41.94 16.17 -15.00 40.91 17.55 -15.91 42.70 16.82 -16.21 43.98 3 0 10.68-999 ?-999 ?-999 ? O2 FMT A 178 mARG~A 52 16.98 -13.57 42.42 17.60 -13.50 43.20 16.78 -12.08 40.45 16.01 -11.78 39.56 16.30 -12.43 41.83 16.40 -11.19 42.74 2 0 8.94-999 ?-999 ?-999 ? O2 FMT B 185 mGLN~A 53 18.08 -12.15 40.23 18.64 -12.37 41.03 18.00 -12.87 37.90 17.73 -12.45 36.77 18.62 -11.92 38.91 20.15 -12.10 38.88 2 0 8.06-999 ?-999 ?-999 ? O2 FMT B 185 mVAL~A 54 17.85 -14.15 38.27 18.14 -14.33 39.20 15.85 -14.83 37.08 15.41 -14.84 35.92 17.30 -15.17 37.36 17.47 -16.58 37.91 3 0 10.56-999 ?-999 ?-999 ? O2 FMT A 184 mGLN~A 55 15.11 -14.48 38.12 15.60 -14.48 38.99 13.54 -12.92 37.05 12.66 -12.92 36.17 13.72 -14.14 37.97 13.09 -13.85 39.35 2 0 8.24-999 ?-999 ?-999 ? O2 FMT A 184 mILE~A 56 14.40 -11.92 37.22 15.08 -12.09 37.93 14.75 -10.98 34.98 14.12 -10.48 34.07 14.32 -10.70 36.41 15.13 -9.52 36.98 3 0 5.17-999 ?-999 ?-999 ? O2 FMT A 184 mALA~A 57 15.77 -11.80 34.78 16.26 -12.07 35.61 14.97 -12.92 32.75 14.64 -12.60 31.64 16.12 -12.23 33.42 17.39 -13.11 33.38 2 0 7.30-999 ?-999 ?-999 ? O2 FMT A 184 mCYH~A 58 14.30 -13.83 33.44 14.61 -13.98 34.37 12.04 -13.58 32.47 11.45 -13.67 31.40 13.19 -14.53 32.83 12.69 -15.63 33.76 2 0 7.96-999 ?-999 ?-999 ? O2 FMT A 184 mASP~A 59 11.74 -12.68 33.39 12.31 -12.73 34.21 10.99 -10.74 32.07 10.15 -10.40 31.27 10.66 -11.70 33.19 10.39 -10.91 34.47 2 0 -4.55-999 ?-999 ?-999 ? C FMT A 184s mTHR~A 60 12.26 -10.36 31.96 12.89 -10.73 32.64 12.28 -10.08 29.52 11.75 -9.38 28.63 12.63 -9.48 30.88 14.11 -9.17 30.97 2 0 4.27-999 ?-999 ?-999 ? O1 FMT A 184 mALA~A 61 12.67 -11.35 29.32 13.18 -11.73 30.09 10.87 -12.26 27.91 10.34 -11.93 26.84 12.37 -12.10 28.11 13.03 -13.46 28.13 2 0 7.47-999 ?-999 ?-999 ? O1 FMT A 184 mLYS~A 62 10.19 -12.74 28.95 10.74 -12.86 29.77 7.92 -11.81 28.59 7.16 -11.75 27.62 8.76 -13.07 28.85 8.27 -13.74 30.14 2 0 7.41-999 ?-999 ?-999 ? O1 FMT A 184 mVAL~A 63 8.07 -10.81 29.46 8.76 -10.98 30.16 7.71 -8.75 28.16 6.88 -8.06 27.53 7.29 -9.57 29.36 7.38 -8.76 30.66 3 0 5.07-999 ?-999 ?-999 ? O1 FMT A 184 mGLY~A 64 8.99 -8.77 27.85 9.54 -9.30 28.49 8.79 -8.57 25.40 8.25 -7.78 24.62 9.52 -8.07 26.66-999.99-999.99-999.99 1 0 6.32-999 ?-999 ?-999 ? O1 FMT A 184 mVAL~A 65 8.75 -9.87 25.22 9.22 -10.39 25.93 6.55 -10.19 24.10 5.97 -9.80 23.10 8.06 -10.47 24.07 8.38 -11.98 23.94 3 0 7.97-999 ?-999 ?-999 ? O2 FMT A 183 mALA~A 66 5.92 -10.38 25.26 6.51 -10.74 25.99 4.18 -8.65 25.00 3.23 -8.42 24.28 4.50 -10.09 25.44 4.10 -10.31 26.90 2 0 4.91-999 ?-999 ?-999 ? O2 FMT A 183 mARG~A 67 4.99 -7.71 25.45 5.72 -8.06 26.04 5.00 -6.00 23.64 4.20 -5.26 23.05 4.84 -6.31 25.11 5.80 -5.45 25.91 2 0 8.16-999 ?-999 ?-999 ? O2 FMT A 183 mLEU~A 68 6.04 -6.55 23.02 6.61 -7.14 23.59 5.19 -6.82 20.75 4.92 -6.26 19.67 6.29 -6.30 21.63 7.61 -6.93 21.22 3 0 10.02-999 ?-999 ?-999 ? O2 FMT A 183 mTHR~A 69 4.58 -7.93 21.18 4.89 -8.24 22.08 2.14 -8.19 20.78 1.18 -8.76 20.29 3.54 -8.61 20.39 3.62 -10.15 20.53 2 0 8.01-999 ?-999 ?-999 ? O2 FMT A 183 mGLY.A 70 2.02 -7.20 21.65 2.89 -6.79 21.91 -0.08 -7.81 22.90 -1.31 -7.78 22.92 0.71 -6.76 22.15-999.99-999.99-999.99 1 0 7.82-999 ?-999 ?-999 ? O2 FMT A 183 mGLN~A 71 0.61 -8.76 23.52 1.60 -8.67 23.44 0.20 -9.81 25.76 0.11 -10.86 26.40 -0.06 -9.82 24.27 0.37 -11.17 23.73 2 0 4.24-999 ?-999 ?-999 ? O2 FMT A 183s mLEU~A 72 0.46 -8.65 26.35 0.42 -7.84 25.76 -0.35 -9.21 28.62 -0.12 -9.93 29.60 0.79 -8.62 27.77 1.17 -7.19 28.22 3 0 5.03-999 ?-999 ?-999 ? O2 FMT A 183 mGLU~A 73 -1.60 -8.97 28.23 -1.67 -8.41 27.40 -2.85 -11.03 28.98 -3.38 -11.62 29.93 -2.73 -9.49 29.00 -4.04 -8.81 28.58 2 0 6.04-999 ?-999 ?-999 ? O2 FMT A 183 mTHR~A 74 -2.31 -11.68 27.94 -1.95 -11.06 27.23 -0.99 -13.79 28.51 -0.89 -15.03 28.55 -2.25 -13.15 27.86 -2.33 -13.61 26.38 2 0 -3.61-999 ?-999 ?-999 ? O2 FMT A 183s mALA~A 75 -0.03 -12.97 28.97 -0.25 -12.00 28.91 1.07 -14.27 30.83 0.34 -13.80 31.74 1.24 -13.49 29.52 2.24 -12.33 29.75 2 0 -3.26-999 ?-999 ?-999 ? O2 FMT A 183s mPRO.A 76 1.76 -15.43 30.97 2.23 -15.74 30.15 2.35 -15.35 33.43 3.36 -14.64 33.29 1.78 -16.16 32.26 2.67 -17.39 31.97 3 0 6.64-999 ?-999 ?-999 ? O2 FMT A 183 mLYS.A 77 1.70 -15.48 34.60 0.95 -16.13 34.57 2.92 -15.57 36.77 2.61 -16.74 36.99 2.09 -14.72 35.80 0.83 -14.18 36.52 2 0 9.69-999 ?-999 ?-999 ? O2 FMT A 183 mHIS.A 78 3.95 -14.96 37.35 4.07 -14.01 37.06 4.86 -14.75 39.60 5.13 -13.55 39.51 4.82 -15.62 38.33 6.22 -15.79 37.75 3 0 10.75-999 ?-999 ?-999 ? C FMT A 184 mASP.A 79 4.58 -15.35 40.76 4.33 -16.31 40.66 6.07 -14.46 42.65 6.20 -13.88 43.73 4.65 -14.63 42.04 3.74 -15.31 43.08 2 0 12.14-999 ?-999 ?-999 ? C FMT A 184 mASP.A 80 7.10 -14.97 41.98 6.84 -15.45 41.14 8.75 -15.50 43.81 9.54 -15.03 44.61 8.48 -14.84 42.46 8.91 -13.38 42.51 2 0 11.33-999 ?-999 ?-999 ? O2 FMT A 184 mSER.A 81 8.11 -16.64 44.02 7.55 -16.94 43.24 9.40 -18.34 45.34 9.59 -19.01 46.36 8.22 -17.36 45.28 6.93 -18.16 45.48 2 0 15.08-999 ?-999 ?-999 ? O2 FMT A 184 mGLU.A 82 10.17 -18.46 44.25 9.98 -17.80 43.53 12.29 -19.32 45.17 12.77 -18.20 45.39 11.19 -19.51 44.15 11.85 -19.49 42.76 2 0 13.51-999 ?-999 ?-999 ? O1 FMT A 182 mTHR.A 83 12.70 -20.41 45.79 12.19 -21.24 45.56 14.88 -21.42 46.43 15.95 -21.39 47.02 13.81 -20.38 46.73 13.31 -20.56 48.20 2 0 9.88-999 ?-999 ?-999 ? O1 FMT A 182 mTHR~A 84 14.60 -22.33 45.50 13.73 -22.19 45.01 15.89 -23.47 43.77 15.24 -22.86 42.91 15.49 -23.43 45.23 14.85 -24.75 45.58 2 0 10.41-999 ?-999 ?-999 ? O1 FMT A 182 mLEU~A 85 16.99 -24.17 43.51 17.44 -24.56 44.31 16.39 -25.02 41.28 16.15 -24.62 40.15 17.47 -24.32 42.13 18.83 -25.05 42.06 3 0 9.65-999 ?-999 ?-999 ? C1 EDO A 177 mALA~A 86 15.68 -26.01 41.84 15.90 -26.20 42.80 13.61 -25.78 40.56 13.17 -25.82 39.40 14.68 -26.72 41.06 14.05 -27.87 41.89 2 0 8.37-999 ?-999 ?-999 ? C1 EDO A 177 mGLU~A 87 13.20 -24.89 41.46 13.68 -24.92 42.34 12.56 -22.98 40.10 11.77 -22.56 39.29 12.15 -23.97 41.16 11.78 -23.25 42.42 2 0 10.36-999 ?-999 ?-999 ? O1 EDO A 177 mLEU~A 88 13.81 -22.54 40.15 14.33 -22.88 40.94 14.47 -22.33 37.82 14.14 -21.73 36.81 14.36 -21.65 39.15 15.73 -21.11 39.58 3 0 9.37-999 ?-999 ?-999 ? O1 EDO A 177 mARG~A 89 14.89 -23.60 37.80 15.17 -23.97 38.69 13.51 -24.46 35.93 13.36 -24.37 34.72 14.91 -24.35 36.53 15.44 -25.75 36.72 2 0 -5.59-999 ?-999 ?-999 ? O1 EDO A 177s mGLN~A 90 12.51 -24.61 36.79 12.79 -24.73 37.74 10.71 -23.26 35.71 10.07 -23.22 34.68 11.11 -24.61 36.31 10.15 -24.98 37.43 2 0 7.33-999 ?-999 ?-999 ? O1 EDO A 177 mARG~A 91 11.14 -22.17 36.34 11.67 -22.38 37.16 11.41 -20.60 34.46 10.70 -20.13 33.55 10.84 -20.81 35.86 11.39 -19.79 36.84 2 0 9.72-999 ?-999 ?-999 ? O1 EDO A 177 mILE~A 92 12.67 -20.99 34.29 13.13 -21.33 35.11 12.57 -21.75 31.95 12.28 -21.29 30.89 13.31 -20.92 32.96 14.82 -21.34 33.02 3 0 7.83-999 ?-999 ?-999 ? O1 EDO A 177 mALA~A 93 12.22 -22.98 32.33 12.46 -23.23 33.27 10.19 -23.30 30.95 9.82 -23.44 29.79 11.53 -23.88 31.43 11.31 -25.23 32.13 2 0 6.58-999 ?-999 ?-999 ? O1 EDO A 177 mSER~A 94 9.47 -22.66 31.86 9.89 -22.59 32.76 8.32 -20.92 30.56 7.56 -20.78 29.59 8.16 -22.10 31.53 7.46 -21.67 32.80 2 0 10.27-999 ?-999 ?-999 ? O1 EDO A 177 mVAL~A 95 9.30 -20.07 30.81 9.83 -20.24 31.63 9.92 -19.51 28.53 9.48 -19.01 27.51 9.52 -18.97 29.88 10.56 -17.96 30.40 3 0 10.54-999 ?-999 ?-999 ? O1 FMT A 180 mLEU~A 96 10.75 -20.55 28.50 11.06 -20.86 29.40 9.96 -21.71 26.49 9.87 -21.53 25.29 11.14 -21.15 27.23 12.23 -22.24 27.41 3 0 7.50-999 ?-999 ?-999 ? C FMT A 180 mTHR~A 97 9.04 -22.39 27.18 9.25 -22.51 28.15 6.94 -21.78 26.03 6.42 -21.88 24.92 7.83 -22.90 26.56 7.02 -23.76 27.57 2 0 8.09-999 ?-999 ?-999 ? O1 FMT A 180 mTYR~A 98 6.79 -20.72 26.82 7.23 -20.79 27.71 6.62 -18.99 25.09 5.91 -18.80 24.11 6.04 -19.55 26.38 6.06 -18.51 27.47 3 0 -6.63-999 ?-999 ?-999 ? O1 FMT A 179s mLEU~A 99 7.93 -18.82 25.04 8.43 -19.12 25.85 8.40 -19.10 22.64 8.28 -18.60 21.53 8.55 -18.23 23.88 10.04 -17.91 24.16 3 0 5.78-999 ?-999 ?-999 ? O1 FMT A 180 mGLU~A 100 8.43 -20.42 22.81 8.61 -20.69 23.75 6.87 -21.18 20.98 6.69 -21.64 19.82 8.19 -21.36 21.70 8.18 -22.81 22.20 2 0 3.98-999 ?-999 ?-999 ? O1 FMT A 180 mGLY~A 101 5.92 -20.57 21.66 6.20 -20.24 22.56 4.45 -19.32 20.07 3.43 -19.24 19.41 4.58 -20.42 21.11-999.99-999.99-999.99 1 0 4.44-999 ?-999 ?-999 ? O1 FMT A 179 mPHE~A 102 5.47 -18.48 19.93 6.26 -18.71 20.50 6.04 -17.66 17.68 6.82 -18.61 17.59 5.43 -17.34 19.03 6.21 -16.18 19.66 3 0 -4.56-999 ?-999 ?-999 ? O2 FMT A 179s mSER~A 103 5.65 -16.89 16.66 4.90 -16.27 16.90 6.58 -15.50 14.81 6.16 -14.52 15.41 6.24 -16.90 15.31 5.24 -17.50 14.32 2 0 6.98-999 ?-999 ?-999 ? O2 FMT A 179 mGLU~A 104 7.28 -15.41 13.67 7.53 -16.31 13.30 6.41 -13.22 12.91 6.47 -12.03 13.15 7.64 -14.09 13.05 8.22 -14.22 11.63 2 0 -9.80-999 ?-999 ?-999 ? O2 FMT A 179s mALA~A 105 5.31 -13.85 12.49 5.42 -14.83 12.37 3.50 -12.43 13.46 2.87 -11.39 13.33 4.05 -13.13 12.23 3.00 -14.06 11.65 2 0 8.89-999 ?-999 ?-999 ? O2 FMT A 179 mASP~A 106 3.76 -12.97 14.65 4.22 -13.86 14.62 4.03 -10.93 16.04 3.56 -10.13 16.83 3.38 -12.28 15.87 3.64 -13.15 17.10 2 0 -6.20-999 ?-999 ?-999 ? O2 FMT A 179s mPHE~A 107 5.14 -10.69 15.33 5.42 -11.44 14.74 5.57 -8.45 14.27 6.28 -7.45 14.09 5.87 -9.43 15.40 7.38 -9.70 15.48 3 0 7.60-999 ?-999 ?-999 ? O1 FMT A 186 mALA~A 108 4.49 -8.68 13.54 3.93 -9.43 13.89 4.19 -6.40 12.57 4.67 -5.65 11.72 4.19 -7.89 12.34 2.84 -8.32 11.75 2 0 -5.30-999 ?-999 ?-999 ? O1 FMT A 186s mASN.A 109 3.65 -5.99 13.70 3.27 -6.72 14.28 4.44 -4.22 15.31 4.31 -3.12 15.84 3.61 -4.59 14.07 2.17 -4.21 14.31 2 0 4.51-999 ?-999 ?-999 ? O1 FMT A 186 mALA.A 110 5.32 -5.11 15.73 5.32 -5.96 15.19 7.05 -3.65 16.74 7.30 -2.98 17.73 6.19 -4.89 16.87 7.06 -6.10 17.10 2 0 6.22-999 ?-999 ?-999 ? O1 FMT A 186 mALA.A 111 7.54 -3.33 15.54 7.21 -3.89 14.78 7.84 -0.92 15.82 8.48 -0.06 16.39 8.49 -2.23 15.40 9.03 -2.13 13.95 2 0 4.68-999 ?-999 ?-999 ? C FMT A 186s mTHR.A 112 6.55 -0.80 15.53 6.11 -1.62 15.17 4.91 0.51 16.91 4.41 1.58 17.26 5.88 0.48 15.73 5.13 0.94 14.46 2 0 4.89-999 ?-999 ?-999 ? C1 EDO A 174 mILE.A 113 4.69 -0.61 17.56 5.17 -1.41 17.19 4.32 0.36 19.76 5.51 0.58 19.91 3.81 -0.65 18.71 3.66 -2.11 19.31 3 0 7.91-999 ?-999 ?-999 ? C1 EDO A 174 mGLN^A 114 3.39 1.01 20.48 2.45 0.78 20.23 3.80 1.28 22.87 2.79 0.77 23.33 3.75 1.97 21.52 2.76 3.14 21.59 2 0 8.92-999 ?-999 ?-999 ? C1 EDO A 174 mILE^A 115 4.98 1.25 23.46 5.70 1.71 22.95 5.30 1.69 25.82 6.18 2.57 25.74 5.19 0.60 24.75 6.49 -0.24 24.76 3 0 10.75-999 ?-999 ?-999 ? C1 EDO A 174 mSER.A 116 4.45 1.61 26.82 3.79 0.86 26.74 4.33 1.77 29.23 3.28 1.23 29.48 4.50 2.55 27.94 3.41 3.59 27.82 2 0 11.94-999 ?-999 ?-999 ? O1 FMT A 184 mGLN.A 117 5.38 1.71 30.03 6.20 2.16 29.68 4.59 1.87 32.37 4.47 3.08 32.23 5.31 1.02 31.33 6.70 0.58 31.79 2 0 9.27-999 ?-999 ?-999 ? O1 FMT A 184 mPRO.A 118 4.10 1.24 33.44 4.33 0.27 33.49 3.95 3.19 35.07 3.26 4.11 35.47 3.28 1.98 34.43 2.99 0.93 35.52 3 0 11.17-999 ?-999 ?-999 ? O1 FMT A 184 mARG.A 119 5.27 3.20 35.16 5.72 2.39 34.77 6.48 5.39 34.82 7.26 6.23 35.21 5.98 4.31 35.78 7.16 3.75 36.56 2 0 12.24-999 ?-999 ?-999 ? O1 FMT A 184 mTRP.A 120 6.05 5.36 33.56 5.39 4.63 33.38 5.58 7.46 32.29 5.81 8.23 31.35 6.52 6.31 32.56 6.77 5.58 31.23 3 0 13.65-999 ?-999 ?-999 ? O1 FMT A 184 mGLN.A 121 4.53 7.59 33.11 4.44 6.86 33.79 3.02 8.88 31.60 2.79 9.99 31.16 3.58 8.68 33.01 4.18 9.97 33.59 2 0 16.81-999 ?-999 ?-999 ? O1 FMT A 184 mGLY.A 122 2.74 7.78 30.92 3.01 6.93 31.38 3.10 7.97 28.47 2.74 7.88 27.32 2.11 7.81 29.60-999.99-999.99-999.99 1 0 16.96-999 ?-999 ?-999 ? O1 FMT A 184 mLYS.A 123 4.36 8.17 28.78 4.56 8.21 29.76 5.61 6.94 27.13 5.44 5.93 27.81 5.33 8.32 27.72 6.61 8.94 28.25 2 0 14.15-999 ?-999 ?-999 ? O1 EDO A 174 mTYR.A 124 6.02 6.89 25.86 6.16 7.79 25.44 7.53 5.56 24.43 8.14 6.59 24.09 6.22 5.61 25.18 5.05 5.28 24.27 3 0 10.82-999 ?-999 ?-999 ? O1 EDO A 174 mLEU^A 125 7.93 4.31 24.15 7.45 3.61 24.67 8.31 3.14 22.10 7.38 2.43 22.39 8.98 4.00 23.16 10.08 3.15 23.82 3 0 7.60-999 ?-999 ?-999 ? O1 EDO A 174 mTHR^A 126 8.80 3.16 20.88 9.51 3.85 20.70 8.87 0.83 20.30 9.84 0.73 21.07 8.31 2.22 19.92 8.83 2.53 18.53 2 0 -4.86-999 ?-999 ?-999 ? C1 EDO A 174s mGLY~A 127 8.28 -0.22 19.76 7.53 -0.02 19.13 10.16 -1.76 19.68 10.91 -2.43 20.35 8.72 -1.54 20.09-999.99-999.99-999.99 1 0 6.33-999 ?-999 ?-999 ? C1 EDO A 174 mTYR~A 128 10.55 -1.14 18.59 9.83 -0.58 18.19 12.90 -0.62 18.99 13.90 -1.24 19.37 11.89 -1.26 18.03 11.89 -0.54 16.71 3 0 -4.82-999 ?-999 ?-999 ? C1 EDO A 174s mGLU~A 129 12.60 0.60 19.41 11.81 0.99 18.94 13.43 0.51 21.77 14.46 0.44 22.41 13.38 1.28 20.45 12.78 2.63 20.74 2 0 3.83-999 ?-999 ?-999 ? O1 EDO A 175 mPHE~A 130 12.29 -0.01 22.21 11.50 0.16 21.61 13.10 -1.99 23.40 13.85 -2.25 24.33 12.21 -0.76 23.44 10.75 -1.10 23.71 3 0 7.06-999 ?-999 ?-999 ? O1 EDO A 175 mALA~A 131 13.06 -2.73 22.29 12.41 -2.41 21.61 15.37 -3.53 22.28 16.11 -4.10 23.08 13.90 -3.91 22.12 13.66 -4.57 20.73 2 0 6.95-999 ?-999 ?-999 ? O1 EDO B 175 mILE~A 132 15.77 -2.52 21.51 15.02 -2.02 21.07 17.77 -1.54 22.60 18.90 -1.88 23.00 17.18 -2.19 21.36 17.38 -1.33 20.12 3 0 4.06-999 ?-999 ?-999 ? O1 EDO B 175s mGLU~A 133 17.00 -0.62 23.19 16.06 -0.59 22.86 17.12 -0.19 25.63 17.74 0.27 26.58 17.50 0.25 24.24 17.09 1.74 23.99 2 0 -5.32-999 ?-999 ?-999 ? O1 EDO B 175s mHIS~A 134 16.12 -1.05 25.75 15.77 -1.41 24.88 15.66 -2.95 27.32 16.51 -3.39 28.13 15.59 -1.42 27.05 14.15 -0.91 27.20 3 0 7.24-999 ?-999 ?-999 ? O1 EDO B 175 mALA~A 135 14.85 -3.72 26.59 14.31 -3.23 25.91 16.07 -5.88 26.54 16.50 -6.69 27.37 14.75 -5.16 26.78 13.62 -5.79 25.90 2 0 7.60-999 ?-999 ?-999 ? O1 EDO B 175 mILE~A 136 16.75 -5.61 25.43 16.35 -4.93 24.82 19.08 -6.03 26.24 19.66 -6.92 26.83 17.99 -6.33 25.18 18.50 -6.15 23.72 3 0 4.79-999 ?-999 ?-999 ? O1 EDO B 175s mPRO~A 137 19.38 -4.74 26.48 18.90 -4.06 25.92 20.05 -5.07 28.87 20.94 -5.52 29.55 20.38 -4.47 27.55 20.38 -2.94 27.65 3 0 -5.13-999 ?-999 ?-999 ? O1 EDO B 175s mASN~A 138 18.77 -5.06 29.25 18.13 -4.68 28.59 18.54 -7.11 30.64 18.96 -7.65 31.69 18.38 -5.59 30.53 16.91 -5.22 30.80 2 0 8.19-999 ?-999 ?-999 ? O1 FMT B 185 mLEU~A 139 18.19 -7.82 29.60 17.83 -7.27 28.84 19.80 -9.62 29.82 20.12 -10.44 30.67 18.33 -9.27 29.60 17.86 -9.85 28.25 3 0 7.89-999 ?-999 ?-999 ? O1 EDO A 176 mTYR~A 140 20.70 -8.99 29.07 20.31 -8.32 28.44 22.71 -8.82 30.58 23.62 -9.45 31.12 22.13 -9.29 29.22 22.96 -8.75 28.05 3 0 -8.04-999 ?-999 ?-999 ? O1 EDO A 176s mPHE~A 141 22.24 -7.67 31.08 21.63 -7.17 30.47 22.32 -8.26 33.48 23.19 -8.57 34.31 22.59 -7.20 32.41 21.80 -5.94 32.76 3 0 -7.75-999 ?-999 ?-999 ? O1 FMT B 185s mHIS~A 142 21.10 -8.79 33.51 20.47 -8.54 32.77 21.38 -11.09 34.45 21.78 -11.68 35.47 20.77 -9.69 34.58 19.28 -9.69 34.80 3 0 -7.24-999 ?-999 ?-999 ? O1 FMT B 185s mILE~A 143 21.51 -11.60 33.23 21.07 -11.08 32.50 23.76 -12.67 33.34 24.36 -13.51 34.03 22.25 -12.83 33.01 22.06 -13.39 31.59 3 0 11.00-999 ?-999 ?-999 ? O1 FMT B 185 mTHR~A 144 24.37 -11.58 32.92 23.81 -10.99 32.34 25.96 -11.15 34.80 26.98 -11.57 35.32 25.75 -11.31 33.29 26.37 -10.13 32.49 2 0 11.25-999 ?-999 ?-999 ? O1 FMT B 185 mTHR~A 145 25.03 -10.52 35.49 24.25 -10.20 34.95 24.98 -11.64 37.61 25.70 -11.91 38.54 25.15 -10.31 36.91 24.11 -9.29 37.42 2 0 8.98-999 ?-999 ?-999 ? O1 FMT B 185 mALA~A 146 24.08 -12.51 37.13 23.52 -12.16 36.38 25.26 -14.62 37.51 25.74 -15.26 38.44 23.94 -13.87 37.68 22.81 -14.62 36.97 2 0 11.17-999 ?-999 ?-999 ? O1 FMT B 185 mTYR~A 147 25.83 -14.54 36.31 25.30 -14.04 35.62 28.18 -14.62 36.99 28.94 -15.40 37.54 27.10 -15.13 36.04 27.45 -14.84 34.60 3 0 12.41-999 ?-999 ?-999 ? O2 EDO B 176 mGLY~A 148 28.26 -13.30 37.17 27.59 -12.78 36.63 29.13 -13.12 39.51 30.13 -13.34 40.18 29.22 -12.67 38.06-999.99-999.99-999.99 1 0 9.64-999 ?-999 ?-999 ? O2 EDO B 176 mILE~A 149 27.91 -13.25 40.01 27.16 -12.98 39.40 28.36 -15.13 41.48 29.07 -15.40 42.46 27.72 -13.75 41.35 26.21 -13.78 41.79 3 0 7.93-999 ?-999 ?-999 ? C2 EDO C 174 mLEU~A 150 28.11 -16.02 40.51 27.56 -15.67 39.76 30.12 -17.40 40.48 30.82 -18.04 41.25 28.61 -17.39 40.60 28.00 -18.25 39.52 3 0 8.33-999 ?-999 ?-999 ? C2 EDO C 174 mARG~A 151 30.61 -16.65 39.53 29.90 -16.17 39.01 32.78 -16.01 40.54 33.82 -16.55 40.96 32.04 -16.52 39.29 32.22 -15.55 38.12 2 0 6.91-999 ?-999 ?-999 ? O2 EDO B 176 mHIS~A 152 32.23 -14.99 41.16 31.39 -14.68 40.71 32.87 -15.40 43.51 33.78 -15.33 44.32 32.76 -14.39 42.37 31.86 -13.18 42.74 3 0 4.09-999 ?-999 ?-999 ? O2 EDO B 176s mASN~A 153 31.91 -16.31 43.58 31.22 -16.23 42.86 32.77 -18.54 44.33 32.95 -19.36 45.22 31.86 -17.34 44.61 30.42 -17.81 44.81 2 0 -3.85-999 ?-999 ?-999 ? C2 EDO C 174s mGLY~A 154 33.33 -18.60 43.13 33.00 -17.89 42.50 33.93 -20.56 41.62 34.74 -21.41 41.23 34.33 -19.60 42.74-999.99-999.99-999.99 1 0 5.75-999 ?-999 ?-999 ? O2 EDO B 176 mVAL.A 155 32.69 -20.44 41.12 32.13 -19.72 41.53 33.01 -21.05 38.80 33.10 -19.94 38.36 32.22 -21.30 40.07 30.73 -21.10 39.81 3 0 9.05-999 ?-999 ?-999 ? O2 EDO B 176 mGLU.A 156 33.54 -22.12 38.21 33.32 -22.98 38.65 33.50 -21.95 35.76 33.46 -22.84 34.96 34.38 -22.01 37.01 35.41 -23.15 36.99 2 0 10.65-999 ?-999 ?-999 ? O2 EDO B 176 mVAL.A 157 32.75 -20.87 35.63 32.77 -20.26 36.42 32.87 -19.77 33.62 33.65 -18.99 34.18 31.98 -20.65 34.43 30.61 -19.90 34.67 3 0 12.41-999 ?-999 ?-999 ? O2 EDO B 176 mGLY~A 158 32.75 -19.88 32.29 32.07 -20.55 31.99 32.70 -18.45 30.32 31.49 -18.69 30.23 33.56 -19.09 31.37-999.99-999.99-999.99 1 0 13.10-999 ?-999 ?-999 ? O2 FMT A 185 mLYS~A 159 33.31 -17.63 29.50 34.29 -17.53 29.68 31.82 -17.89 27.48 30.73 -17.58 27.04 32.57 -16.94 28.43 33.56 -16.11 27.63 2 0 11.73-999 ?-999 ?-999 ? O2 FMT A 185 mLYS~A 160 32.38 -19.06 27.19 33.29 -19.20 27.59 30.34 -20.47 26.93 29.43 -20.81 26.19 31.68 -20.03 26.33 32.55 -21.27 26.02 2 0 8.76-999 ?-999 ?-999 ? O2 FMT A 185 mASP~A 161 30.25 -20.48 28.26 31.08 -20.18 28.73 27.98 -19.87 28.81 26.80 -20.20 28.68 29.05 -20.91 28.96 29.35 -21.14 30.44 2 0 7.85-999 ?-999 ?-999 ? O2 FMT A 185 mTYR~A 162 28.39 -18.60 28.84 29.37 -18.49 29.02 26.98 -17.32 27.19 25.83 -17.04 26.95 27.47 -17.46 28.63 28.18 -16.18 29.08 3 0 8.54-999 ?-999 ?-999 ? O2 FMT A 185 mLEU~A 163 27.87 -17.45 26.23 28.78 -17.69 26.58 26.80 -18.50 24.22 25.85 -18.38 23.47 27.52 -17.27 24.80 28.82 -17.03 23.98 3 0 7.04-999 ?-999 ?-999 ? O2 FMT A 185 mGLY~A 164 27.27 -19.68 24.59 28.01 -19.63 25.27 27.33 -21.24 22.72 28.25 -20.56 22.25 26.73 -20.92 24.05-999.99-999.99-999.99 1 0 -3.58-999 ?-999 ?-999 ? O2 FMT A 185s mALA.A 165 26.85 -22.31 22.10 26.12 -22.78 22.60 27.01 -21.71 19.70 25.96 -21.03 19.76 27.37 -22.73 20.79 26.85 -24.11 20.41 2 0 -4.17-999 ?-999 ?-999 ? O2 FMT A 185s mMETA 166 27.91 -21.57 18.74 28.74 -22.11 18.88 27.35 -21.57 16.40 27.83 -22.69 16.30 27.71 -20.70 17.59 28.99 -19.98 17.21 2 0 7.24-999 ?-999 ?-999 ? O2 FMT A 185 mPRO.A 167 26.55 -21.03 15.48 26.25 -20.10 15.69 27.23 -21.70 13.16 26.95 -21.29 12.02 26.15 -21.74 14.28 24.88 -21.03 13.87 3 0 8.65-999 ?-999 ?-999 ? O2 FMT A 181 mTYR.A 168 28.43 -22.14 13.50 28.49 -22.54 14.41 29.28 -22.87 11.33 28.66 -23.95 11.41 29.56 -22.03 12.58 30.85 -22.54 13.20 3 0 11.53-999 ?-999 ?-999 ? O2 FMT A 181 mLYS.A 169 29.74 -22.35 10.19 30.14 -21.44 10.28 31.03 -23.29 8.37 31.91 -22.43 8.49 29.64 -23.08 8.92 28.78 -22.29 7.94 2 0 12.76-999 ?-999 ?-999 ? O2 FMT A 181 mALA.A 170 31.23 -24.47 7.79 30.48 -25.12 7.90 32.49 -23.91 5.80 31.45 -23.69 5.16 32.45 -24.78 7.06 32.48 -26.24 6.68 2 0 16.46-999 ?-999 ?-999 ? O2 FMT A 181 mPRO.A 171 33.68 -23.42 5.45 34.42 -23.66 6.08 33.70 -23.40 2.92 33.90 -24.62 2.91 33.86 -22.60 4.22 35.29 -22.08 4.36 3 0 17.80-999 ?-999 ?-999 ? C FMT A 181 mLEU.B -4 16.53 0.38 5.01 16.54 1.02 5.78 17.02 -2.01 4.16 18.20 -2.18 4.50 16.50 -0.58 3.85 17.32 0.01 2.70 3 0 6.89-999 ?-999 ?-999 ? O2 EDO B 174 mTYR.B -3 16.14 -3.00 4.03 15.26 -2.70 3.66 16.98 -4.43 5.84 16.30 -3.95 6.73 16.43 -4.40 4.39 17.35 -5.07 3.36 3 0 8.21-999 ?-999 ?-999 ? C2 EDO B 174 mPHE~B -2 18.16 -4.99 6.07 18.61 -5.35 5.25 19.84 -4.03 7.69 20.38 -4.00 8.78 18.74 -5.05 7.44 19.33 -6.43 7.71 3 0 7.39-999 ?-999 ?-999 ? C2 EDO B 174 mGLN~B -1 20.24 -3.31 6.65 19.79 -3.59 5.81 21.07 -1.27 7.91 21.99 -1.06 8.70 21.25 -2.22 6.71 21.08 -1.43 5.41 2 0 6.90-999 ?-999 ?-999 ? O2 EDO B 174 mGLY~B 0 19.87 -0.69 8.03 19.16 -0.98 7.38 19.58 -0.35 10.42 20.09 0.19 11.39 19.63 0.29 9.05-999.99-999.99-999.99 1 0 -3.31-999 ?-999 ?-999 ? O2 EDO B 174s mMETB 1 18.90 -1.49 10.49 18.49 -1.79 9.63 20.16 -2.64 12.26 20.40 -2.48 13.46 18.79 -2.22 11.72 17.87 -3.42 11.57 2 0 4.52-999 ?-999 ?-999 ? C2 EDO B 174 mLEU~B 2 21.04 -3.20 11.40 20.73 -3.29 10.45 23.19 -2.44 12.37 23.91 -2.52 13.36 22.35 -3.63 11.89 23.09 -4.50 10.85 3 0 7.85-999 ?-999 ?-999 ? O2 EDO B 174 mTYR~B 3 23.09 -1.34 11.65 22.57 -1.46 10.81 23.17 0.44 13.39 23.93 0.81 14.27 23.70 -0.06 12.05 23.48 0.98 10.91 3 0 7.21-999 ?-999 ?-999 ? O2 EDO B 174 mASP~B 4 21.86 0.41 13.58 21.34 0.06 12.80 21.70 -0.03 16.03 21.93 0.45 17.17 21.28 0.87 14.86 19.74 0.82 14.80 2 0 4.05-999 ?-999 ?-999 ? O2 EDO A 175s mLEU~B 5 21.76 -1.33 15.78 21.56 -1.57 14.83 23.55 -2.21 17.29 23.86 -2.54 18.43 22.10 -2.31 16.82 21.88 -3.70 16.27 3 0 -3.74-999 ?-999 ?-999 ? C2 EDO B 175s mTHR~B 6 24.40 -1.75 16.41 23.95 -1.40 15.59 26.36 -0.33 16.74 26.45 0.16 17.86 25.86 -1.75 16.61 26.59 -2.60 15.52 2 0 5.20-999 ?-999 ?-999 ? O2 EDO B 175 mVAL~B 7 26.60 0.37 15.64 26.46 -0.12 14.78 26.30 2.62 16.68 26.94 3.25 17.56 27.05 1.75 15.70 27.11 2.40 14.28 3 0 5.58-999 ?-999 ?-999 ? C FMT B 181 mVAL~B 8 24.97 2.61 16.65 24.52 1.93 16.08 24.17 3.10 18.87 24.56 3.82 19.80 24.27 3.57 17.42 22.85 3.85 16.87 3 0 -4.00-999 ?-999 ?-999 ? O1 FMT B 181s mGLN~B 9 23.65 1.88 19.08 23.47 1.34 18.27 24.71 1.18 21.22 24.80 1.43 22.41 23.40 1.46 20.48 22.47 0.27 20.54 2 0 -4.29-999 ?-999 ?-999 ? O2 EDO A 175s mPHE~B 10 25.74 0.65 20.55 25.54 0.40 19.60 27.65 1.83 21.56 28.27 1.96 22.58 27.03 0.48 21.21 28.08 -0.21 20.34 3 0 -5.48-999 ?-999 ?-999 ? O2 EDO B 175s mSER~B 11 27.50 2.83 20.68 27.10 2.57 19.80 27.25 4.70 22.27 27.90 5.30 23.14 27.92 4.18 21.03 27.73 5.14 19.84 2 0 5.88-999 ?-999 ?-999 ? O1 FMT B 181 mLYS~B 12 25.93 4.48 22.36 25.52 4.03 21.56 25.71 4.20 24.79 25.95 4.87 25.83 25.17 4.87 23.53 23.72 4.45 23.39 2 0 -4.27-999 ?-999 ?-999 ? O1 FMT B 183s mMETB 13 25.91 2.89 24.69 25.66 2.50 23.81 27.86 2.54 26.26 28.12 2.57 27.45 26.45 2.13 25.84 26.36 0.61 25.61 2 0 6.27-999 ?-999 ?-999 ? O1 FMT B 183 mLEU~B 14 28.75 2.86 25.32 28.45 2.75 24.37 30.01 4.70 26.33 30.83 5.01 27.23 30.06 3.33 25.70 30.97 3.31 24.49 3 0 7.53-999 ?-999 ?-999 ? O1 FMT B 183 mLYS~B 15 29.10 5.55 25.85 28.61 5.21 25.04 28.36 6.66 27.89 28.78 7.37 28.83 28.87 6.85 26.47 27.88 7.69 25.65 2 0 4.87-999 ?-999 ?-999 ? O1 FMT B 183 mASN~B 16 27.50 5.68 28.06 27.22 5.21 27.22 28.14 4.84 30.32 28.14 5.20 31.51 27.01 5.32 29.37 25.90 4.24 29.30 2 0 -4.95-999 ?-999 ?-999 ? O1 FMT B 183s mLEU~B 17 29.06 4.06 29.76 28.88 3.84 28.80 31.10 4.72 30.92 31.60 4.76 32.04 30.23 3.55 30.48 31.02 2.56 29.60 3 0 8.59-999 ?-999 ?-999 ? O1 FMT B 183 mASN~B 18 31.25 5.70 30.04 30.80 5.54 29.16 31.35 7.64 31.56 32.01 8.08 32.54 32.01 6.91 30.39 32.10 7.85 29.18 2 0 8.93-999 ?-999 ?-999 ? O1 FMT B 183 mALA~B 19 30.03 7.76 31.50 29.60 7.37 30.68 29.42 7.69 33.88 29.54 8.29 34.92 29.30 8.43 32.55 27.88 8.60 32.16 2 0 8.12-999 ?-999 ?-999 ? O1 FMT B 183 mILE~B 20 29.35 6.38 33.83 29.14 6.02 32.92 30.90 5.89 35.69 31.00 5.95 36.93 29.56 5.54 35.01 29.50 4.03 34.60 3 0 8.49-999 ?-999 ?-999 ? C FMT B 182 mPHE~B 21 31.95 6.08 34.90 31.80 5.93 33.92 33.20 7.86 36.16 34.00 8.11 37.06 33.22 6.49 35.50 34.39 6.36 34.53 3 0 8.77-999 ?-999 ?-999 ? C FMT B 182 mASP~B 22 32.30 8.75 35.74 31.76 8.46 34.95 31.73 9.73 37.88 32.20 10.38 38.83 32.14 10.03 36.44 31.08 10.93 35.80 2 0 7.77-999 ?-999 ?-999 ? O2 FMT B 182 mLYS~B 23 30.83 8.77 38.04 30.48 8.38 37.19 31.53 7.66 40.17 31.69 7.90 41.35 30.42 8.34 39.38 29.16 7.45 39.31 2 0 -4.17-999 ?-999 ?-999 ? O2 FMT B 182s mALA~B 24 32.33 6.83 39.50 32.07 6.64 38.56 34.45 7.38 40.65 35.01 7.28 41.75 33.50 6.27 40.14 34.24 5.29 39.17 2 0 5.34-999 ?-999 ?-999 ? C FMT B 182 mGLU~B 25 34.64 8.43 39.85 34.20 8.36 38.96 34.85 10.26 41.53 35.57 10.64 42.46 35.44 9.57 40.31 35.64 10.61 39.19 2 0 7.20-999 ?-999 ?-999 ? C FMT B 182 mALA~B 26 33.53 10.42 41.56 33.06 10.08 40.75 33.16 10.23 43.95 33.54 10.75 45.00 32.88 11.05 42.72 31.38 11.18 42.50 2 0 5.08-999 ?-999 ?-999 ? O2 FMT B 182 mPHE~B 27 32.99 8.92 43.78 32.74 8.65 42.85 34.59 8.06 45.40 34.81 8.15 46.61 33.17 7.99 44.86 32.89 6.58 44.34 3 0 -4.20-999 ?-999 ?-999 ? O1 FMT B 182s mALA~B 28 35.55 8.05 44.49 35.22 8.02 43.55 37.30 9.28 45.70 37.99 9.20 46.72 36.96 8.06 44.85 37.82 8.00 43.59 2 0 7.82-999 ?-999 ?-999 ? C FMT B 182 mGLU~B 29 36.78 10.43 45.29 36.23 10.37 44.46 36.31 11.62 47.41 36.93 11.90 48.43 37.03 11.65 46.05 36.58 12.87 45.24 2 0 9.28-999 ?-999 ?-999 ? C FMT B 182 mLEU~B 30 35.02 11.31 47.42 34.64 11.08 46.52 34.77 10.29 49.67 34.89 10.60 50.85 34.24 11.31 48.65 32.76 11.08 48.36 3 0 8.13-999 ?-999 ?-999 ? O1 FMT B 182 mLYS~B 31 35.08 9.08 49.20 35.00 8.98 48.21 37.03 7.97 50.28 37.55 7.13 51.02 35.51 8.01 50.10 34.94 6.66 49.63 2 0 -7.42-999 ?-999 ?-999 ? O2 FMT D 182s mLYS~B 32 37.72 8.90 49.63 37.16 9.56 49.13 39.76 7.59 49.29 40.57 7.01 50.03 39.18 8.94 49.67 39.67 9.40 51.06 2 0 10.08-999 ?-999 ?-999 ? O2 FMT D 182 mVAL.B 33 39.33 7.10 48.13 38.63 7.66 47.69 40.58 6.29 46.29 40.17 7.17 45.52 39.82 5.87 47.53 38.65 4.95 47.22 3 0 9.12-999 ?-999 ?-999 ? O2 EDO B 177 mASP~B 34 41.74 5.71 46.11 42.01 5.09 46.85 41.90 5.27 43.73 41.57 4.08 43.80 42.54 5.96 44.94 43.91 5.38 45.19 2 0 8.48-999 ?-999 ?-999 ? O2 FMT B 184 mMETB 35 41.72 5.99 42.62 42.02 6.94 42.70 41.83 4.15 40.90 41.20 3.22 40.41 41.11 5.41 41.40 41.07 6.46 40.28 2 0 7.57-999 ?-999 ?-999 ? O2 FMT B 184 mASP~B 36 43.14 4.08 41.05 43.54 4.91 41.45 43.43 1.60 41.37 43.49 0.51 40.81 43.92 2.90 40.66 45.38 3.16 40.97 2 0 6.95-999 ?-999 ?-999 ? O2 EDO B 178 mVAL~B 37 42.99 1.76 42.60 43.09 2.68 42.97 41.24 0.10 42.59 41.14 -1.11 42.41 42.41 0.64 43.34 42.03 1.04 44.77 3 0 -4.14-999 ?-999 ?-999 ? O2 EDO B 178s mLEU~B 38 40.32 0.97 42.17 40.53 1.92 42.39 39.43 -0.05 40.06 38.93 -1.11 39.67 39.10 0.55 41.44 38.17 1.74 41.26 3 0 5.96-999 ?-999 ?-999 ? C2 EDO B 178 mLEU~B 39 40.33 0.60 39.34 40.68 1.42 39.79 41.33 -1.28 38.06 41.20 -2.07 37.10 40.73 0.12 38.01 41.71 1.11 37.41 3 0 6.79-999 ?-999 ?-999 ? C2 EDO B 178 mASN~B 40 42.02 -1.60 39.14 42.09 -0.87 39.81 41.74 -3.92 40.00 42.17 -5.03 40.26 42.62 -2.93 39.28 43.99 -2.81 39.95 2 0 -4.02-999 ?-999 ?-999 ? C2 EDO B 178s mSER.B 41 40.52 -3.51 40.34 40.32 -2.56 40.10 38.95 -5.42 40.03 38.88 -5.18 38.81 39.57 -4.43 41.02 38.46 -3.71 41.81 2 0 3.32-999 ?-999 ?-999 ? O2 EDO B 179s mARG.B 42 38.46 -6.53 40.60 38.52 -6.56 41.60 36.84 -8.35 40.66 36.73 -8.15 41.91 37.88 -7.59 39.83 39.00 -8.53 39.36 2 0 -3.99-999 ?-999 ?-999 ? O2 EDO B 179s mLEU.B 43 36.08 -9.20 39.97 36.24 -9.21 38.98 35.57 -11.42 41.10 34.90 -12.06 41.89 35.09 -10.03 40.67 33.75 -10.13 39.84 3 0 -4.33-999 ?-999 ?-999 ? O1 EDO B 176s mALA.B 44 36.71 -11.87 40.58 37.13 -11.22 39.94 38.80 -13.04 40.60 39.19 -12.27 39.70 37.31 -13.16 40.92 36.69 -14.31 40.06 2 0 -3.22-999 ?-999 ?-999 ? O1 EDO B 176s mALA.B 45 39.64 -13.78 41.33 39.19 -14.40 41.98 41.51 -13.98 39.75 42.45 -13.43 39.26 41.11 -13.70 41.18 41.84 -14.70 42.12 2 0 4.69-999 ?-999 ?-999 ? O1 EDO B 176 mASP.B 46 40.79 -14.90 39.13 40.04 -15.27 39.67 40.16 -14.75 36.70 40.11 -15.29 35.57 41.09 -15.31 37.78 41.13 -16.84 37.68 2 0 7.74-999 ?-999 ?-999 ? O1 EDO B 176 mGLN.B 47 39.44 -13.67 37.00 39.41 -13.44 37.98 39.45 -11.57 35.71 40.01 -10.98 36.62 38.75 -12.91 35.97 37.28 -12.65 36.39 2 0 7.90-999 ?-999 ?-999 ? O1 EDO B 176 mPHE.B 48 39.40 -11.10 34.47 38.93 -11.71 33.84 39.43 -8.65 34.94 38.23 -8.66 35.32 40.00 -9.79 34.09 39.72 -9.46 32.63 3 0 9.81-999 ?-999 ?-999 ? O2 EDO B 179 mASN~B 49 40.31 -7.73 35.29 41.23 -7.94 34.95 39.28 -5.44 35.30 38.90 -5.61 34.15 40.00 -6.55 36.08 41.25 -6.01 36.78 2 0 7.34-999 ?-999 ?-999 ? O2 EDO B 179 mLEU~B 50 39.00 -4.32 35.97 39.43 -4.24 36.87 38.69 -2.68 34.13 38.04 -2.53 33.13 38.11 -3.30 35.40 37.72 -2.25 36.49 3 0 8.81-999 ?-999 ?-999 ? O2 EDO B 179 mILE~B 51 39.97 -2.35 34.18 40.39 -2.50 35.08 40.43 -2.75 31.86 39.97 -2.28 30.82 40.69 -1.83 33.02 42.20 -1.81 33.31 3 0 10.62-999 ?-999 ?-999 ? C2 EDO B 178 mARG~B 52 40.64 -4.05 32.05 40.90 -4.31 32.98 39.04 -5.07 30.48 38.76 -5.16 29.29 40.49 -5.00 30.95 40.97 -6.39 31.31 2 0 12.60-999 ?-999 ?-999 ? O2 EDO B 179 mGLN~B 53 38.09 -5.07 31.41 38.40 -5.04 32.36 36.38 -3.94 30.05 35.71 -4.11 29.03 36.69 -5.09 30.97 35.72 -5.04 32.15 2 0 12.81-999 ?-999 ?-999 ? O1 EDO B 179 mVAL~B 54 36.85 -2.76 30.41 37.33 -2.75 31.29 37.38 -1.75 28.21 36.77 -1.48 27.13 36.68 -1.58 29.55 37.10 -0.24 30.28 3 0 14.87-999 ?-999 ?-999 ? O1 EDO B 179 mGLN~B 55 38.65 -2.17 28.20 39.07 -2.28 29.11 38.60 -3.42 26.08 38.40 -3.18 24.91 39.34 -2.43 26.96 40.78 -2.93 27.22 2 0 16.73-999 ?-999 ?-999 ? C2 EDO B 178 mILE~B 56 38.10 -4.51 26.67 38.25 -4.57 27.65 36.05 -5.01 25.35 35.68 -5.30 24.22 37.40 -5.51 25.88 37.26 -6.85 26.65 3 0 15.11-999 ?-999 ?-999 ? O2 EDO B 175 mALA~B 57 35.33 -4.22 26.12 35.73 -4.04 27.02 34.30 -2.74 24.44 33.58 -2.82 23.42 34.07 -3.66 25.65 33.36 -2.92 26.80 2 0 11.80-999 ?-999 ?-999 ? O2 EDO B 175 mCYH~B 58 35.34 -1.92 24.51 35.83 -1.93 25.38 36.10 -1.86 22.10 35.70 -1.52 20.96 35.71 -1.09 23.37 36.89 -0.19 23.76 2 0 12.89-999 ?-999 ?-999 ? O2 EDO B 175 mASP~B 59 36.97 -2.82 22.27 37.31 -2.91 23.21 36.18 -4.44 20.61 36.10 -4.66 19.44 37.39 -3.66 21.16 38.44 -4.65 21.61 2 0 14.07-999 ?-999 ?-999 ? O2 EDO B 175 mTHR~B 60 35.24 -4.86 21.46 35.39 -4.62 22.42 33.28 -4.70 20.00 32.86 -5.14 18.93 34.10 -5.59 20.98 33.17 -6.05 22.13 2 0 10.97-999 ?-999 ?-999 ? O2 EDO B 175 mALA~B 61 33.12 -3.44 20.36 33.57 -3.18 21.22 33.09 -2.24 18.29 32.56 -2.31 17.19 32.33 -2.53 19.56 32.01 -1.24 20.36 2 0 9.15-999 ?-999 ?-999 ? O2 EDO B 175 mLYS~B 62 34.35 -1.90 18.44 34.66 -1.94 19.39 35.35 -2.63 16.30 35.11 -2.43 15.11 35.19 -1.51 17.33 36.57 -1.10 17.86 2 0 12.15-999 ?-999 ?-999 ? O2 FMT B 181 mVAL~B 63 35.80 -3.79 16.75 35.93 -3.84 17.74 34.75 -5.45 15.29 34.70 -5.86 14.14 36.06 -4.89 15.86 36.92 -5.97 16.56 3 0 13.72-999 ?-999 ?-999 ? O2 EDO B 175 mGLY~B 64 33.69 -5.47 16.10 33.90 -5.18 17.03 31.92 -5.11 14.41 31.49 -5.68 13.42 32.37 -5.89 15.64-999.99-999.99-999.99 1 0 10.67-999 ?-999 ?-999 ? O2 EDO B 175 mVAL~B 65 32.08 -3.78 14.45 32.51 -3.42 15.27 32.57 -3.12 12.14 32.15 -3.18 10.99 31.62 -2.97 13.35 31.44 -1.52 13.78 3 0 11.15-999 ?-999 ?-999 ? O2 EDO B 175 mALA~B 66 33.85 -3.21 12.43 34.08 -3.10 13.39 34.50 -4.72 10.61 34.51 -4.74 9.39 34.82 -3.43 11.37 36.22 -3.51 11.95 2 0 14.17-999 ?-999 ?-999 ? O2 FMT B 181 mARG~B 67 34.26 -5.81 11.33 34.31 -5.68 12.32 32.64 -7.05 9.88 32.62 -7.52 8.75 33.95 -7.07 10.67 33.95 -8.21 11.70 2 0 15.09-999 ?-999 ?-999 ? O2 EDO B 175 mLEU~B 68 31.57 -6.49 10.45 31.75 -6.11 11.36 30.27 -5.63 8.51 29.56 -5.95 7.55 30.27 -6.44 9.80 29.23 -5.82 10.74 3 0 13.31-999 ?-999 ?-999 ? O2 EDO B 175 mTHR~B 69 31.08 -4.57 8.49 31.61 -4.44 9.32 32.25 -4.13 6.35 32.34 -3.56 5.28 31.17 -3.69 7.34 31.42 -2.22 7.77 2 0 14.67-999 ?-999 ?-999 ? C FMT B 181 mGLY~B 70 33.07 -5.12 6.70 32.88 -5.53 7.59 35.28 -4.56 5.71 36.06 -4.60 4.74 34.15 -5.56 5.82-999.99-999.99-999.99 1 0 18.03-999 ?-999 ?-999 ? C FMT B 181 mGLN.B 71 35.42 -3.66 6.68 34.77 -3.75 7.43 37.55 -3.01 7.58 37.60 -2.50 8.71 36.47 -2.65 6.61 35.90 -1.26 6.82 2 0 16.65-999 ?-999 ?-999 ? O2 FMT B 181 mLEU.B 72 38.38 -3.93 7.15 38.23 -4.19 6.20 40.82 -3.92 7.75 41.77 -4.17 8.52 39.42 -4.51 8.01 39.43 -6.03 7.83 3 0 18.89-999 ?-999 ?-999 ? O2 FMT B 181 mGLU.B 73 40.95 -3.16 6.68 40.10 -2.99 6.18 42.79 -1.63 7.31 43.98 -1.61 7.58 42.25 -2.64 6.29 42.21 -2.02 4.88 2 0 20.50-999 ?-999 ?-999 ? O2 FMT B 181 mTHR.B 74 41.92 -0.80 7.88 40.96 -0.94 7.62 41.35 0.43 9.90 40.19 0.69 9.63 42.37 0.23 8.82 42.58 1.62 8.16 2 0 18.16-999 ?-999 ?-999 ? O2 FMT B 181 mALA.B 75 41.80 0.33 11.13 42.74 0.00 11.20 41.99 1.12 13.35 43.18 0.82 13.28 41.00 0.68 12.27 40.17 -0.51 12.75 2 0 15.71-999 ?-999 ?-999 ? O2 FMT B 181 mPRO.B 76 41.50 1.87 14.32 40.53 2.12 14.26 43.06 1.08 16.04 42.42 0.06 16.24 42.38 2.28 15.39 41.44 2.96 16.39 3 0 15.89-999 ?-999 ?-999 ? O2 FMT B 181 mLYS.B 77 44.33 1.23 16.37 44.70 2.13 16.13 45.37 0.60 18.47 46.00 1.62 18.72 45.09 0.19 17.03 46.41 -0.05 16.28 2 0 19.20-999 ?-999 ?-999 ? O2 FMT B 181 mHIS.B 78 44.87 -0.20 19.40 44.33 -0.96 19.03 46.00 -1.12 21.35 45.91 -2.25 20.90 45.12 0.01 20.82 43.80 0.09 21.58 3 0 18.77-999 ?-999 ?-999 ? O1 FMT B 184 mASP.B 79 46.86 -0.81 22.29 46.81 0.13 22.63 47.58 -2.23 24.20 48.39 -2.97 24.74 47.80 -1.82 22.76 49.24 -1.34 22.57 2 0 18.00-999 ?-999 ?-999 ? O1 FMT B 184 mASP.B 80 46.52 -1.74 24.83 46.01 -1.06 24.31 47.17 -1.72 27.22 47.31 -2.34 28.28 46.16 -2.17 26.18 45.95 -3.69 26.26 2 0 15.63-999 ?-999 ?-999 ? O1 FMT B 184 mSER.B 81 47.84 -0.62 26.90 47.58 -0.22 26.02 48.24 0.89 28.81 48.91 1.26 29.73 48.85 -0.03 27.76 49.87 0.74 26.90 2 0 13.09-999 ?-999 ?-999 ? O1 FMT B 184 mGLU.B 82 46.98 1.25 28.65 46.57 0.87 27.82 46.35 1.63 31.05 46.08 0.46 31.36 46.28 2.11 29.60 44.79 2.23 29.26 2 0 10.22-999 ?-999 ?-999 ? O1 FMT B 184 mTHR.B 83 46.67 2.53 31.94 46.87 3.43 31.57 45.93 3.15 34.20 45.74 2.90 35.42 46.71 2.16 33.36 48.18 2.10 33.90 2 0 7.71-999 ?-999 ?-999 ? O1 FMT B 184 mTHR~B 84 45.50 4.25 33.56 45.68 4.24 32.57 43.45 5.57 33.62 43.15 5.16 32.48 44.83 5.35 34.23 45.65 6.66 34.09 2 0 -5.16-999 ?-999 ?-999 ? O1 FMT B 184s mLEU~B 85 42.62 6.26 34.39 42.99 6.52 35.28 41.35 7.55 32.72 40.68 7.32 31.73 41.29 6.61 33.94 40.47 7.19 35.12 3 0 6.89-999 ?-999 ?-999 ? C FMT B 184 mALA~B 86 42.23 8.55 32.76 42.71 8.66 33.63 42.68 8.59 30.32 42.05 8.82 29.29 42.46 9.40 31.58 43.65 10.35 31.84 2 0 7.06-999 ?-999 ?-999 ? C FMT B 184 mGLU~B 87 43.57 7.62 30.39 44.03 7.53 31.28 42.62 5.95 28.76 42.35 5.83 27.55 43.84 6.75 29.25 45.05 5.85 29.55 2 0 8.94-999 ?-999 ?-999 ? O1 FMT B 184 mLEU~B 88 41.88 5.39 29.70 42.18 5.56 30.64 39.62 5.46 28.73 38.94 5.04 27.81 40.71 4.60 29.35 40.17 3.89 30.57 3 0 11.06-999 ?-999 ?-999 ? O1 FMT B 184 mARG~B 89 39.45 6.67 29.23 39.96 6.87 30.07 39.05 7.94 27.17 38.20 8.10 26.31 38.58 7.61 28.58 38.42 8.89 29.37 2 0 11.99-999 ?-999 ?-999 ? C FMT B 184 mGLN~B 90 40.36 8.01 26.92 40.95 7.88 27.72 40.46 7.09 24.67 40.12 7.25 23.50 40.84 8.27 25.55 42.37 8.45 25.47 2 0 13.21-999 ?-999 ?-999 ? C FMT B 184 mARG~B 91 40.63 5.89 25.20 41.05 5.89 26.11 38.71 4.68 24.17 38.32 4.34 23.01 40.22 4.71 24.49 40.58 3.46 25.28 2 0 15.13-999 ?-999 ?-999 ? O1 FMT B 184 mILE~B 92 37.86 5.01 25.13 38.29 5.21 26.01 36.17 6.13 23.74 35.47 5.86 22.77 36.41 5.09 24.84 35.53 5.40 26.09 3 0 12.70-999 ?-999 ?-999 ? O1 FMT B 183 mALA~B 93 36.77 7.30 23.89 37.33 7.37 24.71 37.00 7.95 21.51 36.36 8.25 20.52 36.60 8.39 22.91 37.47 9.61 23.38 2 0 11.47-999 ?-999 ?-999 ? O2 FMT B 181 mSER~B 94 38.13 7.25 21.43 38.56 7.09 22.32 37.67 5.87 19.41 37.47 6.01 18.21 38.67 6.77 20.15 39.96 5.99 20.43 2 0 11.98-999 ?-999 ?-999 ? O2 FMT B 181 mVAL~B 95 37.08 4.93 20.14 37.35 4.90 21.10 34.80 4.83 19.15 34.21 4.58 18.12 36.10 4.06 19.53 35.81 2.83 20.45 3 0 10.04-999 ?-999 ?-999 ? O2 FMT B 181 mLEU~B 96 34.37 5.75 20.00 34.90 5.80 20.84 33.45 7.39 18.41 32.57 7.49 17.54 33.21 6.60 19.68 32.87 7.55 20.86 3 0 6.92-999 ?-999 ?-999 ? O2 FMT B 181 mTHR~B 97 34.63 7.98 18.30 35.23 7.89 19.09 34.98 7.76 15.86 34.45 8.11 14.82 34.99 8.69 17.08 36.34 9.35 17.23 2 0 7.63-999 ?-999 ?-999 ? O2 FMT B 181 mTYR~B 98 35.56 6.58 16.00 35.97 6.42 16.90 34.18 5.24 14.46 33.85 5.21 13.27 35.60 5.60 14.91 36.36 4.36 15.41 3 0 8.46-999 ?-999 ?-999 ? O2 FMT B 181 mLEU~B 99 33.32 4.94 15.43 33.69 5.01 16.36 31.16 5.66 14.47 30.26 5.39 13.69 31.97 4.54 15.11 31.26 4.02 16.36 3 0 5.59-999 ?-999 ?-999 ? O2 FMT B 181 mGLU~B 100 31.50 6.90 14.79 32.24 6.96 15.47 31.09 8.17 12.69 30.32 8.79 11.97 30.84 8.07 14.19 31.37 9.38 14.78 2 0 3.81-999 ?-999 ?-999 ? O2 FMT B 181 mGLY~B 101 32.17 7.57 12.21 32.70 7.06 12.89 31.72 6.76 9.90 31.79 6.90 8.69 32.53 7.65 10.81-999.99-999.99-999.99 1 0 7.21-999 ?-999 ?-999 ? O2 FMT B 181 mPHE~B 102 30.93 5.85 10.47 30.96 5.86 11.47 28.71 5.50 9.39 28.21 6.31 10.15 30.10 4.94 9.67 29.95 3.63 10.41 3 0 7.39-999 ?-999 ?-999 ? O2 FMT B 181 mSER~B 103 28.11 5.03 8.29 28.72 4.51 7.69 26.00 3.97 7.71 26.63 2.94 7.50 26.70 5.28 8.00 26.53 6.20 6.80 2 0 8.05-999 ?-999 ?-999 ? C FMT B 181 mGLU~B 104 24.67 4.06 7.69 24.34 4.95 7.98 24.31 2.29 6.01 24.22 1.10 5.88 23.80 2.97 7.29 22.36 3.51 7.11 2 0 7.53-999 ?-999 ?-999 ? O2 EDO B 174 mALA~B 105 24.84 3.07 5.07 24.94 4.03 5.33 26.43 1.55 3.92 26.58 0.62 3.12 25.25 2.51 3.78 25.57 3.63 2.80 2 0 10.53-999 ?-999 ?-999 ? O2 EDO B 174 mASP~B 106 27.23 1.73 4.97 26.97 2.50 5.55 27.95 -0.55 5.62 28.76 -1.46 5.58 28.38 0.85 5.24 29.21 1.41 6.37 2 0 12.50-999 ?-999 ?-999 ? O2 EDO B 174 mPHE~B 107 26.68 -0.70 5.99 26.17 0.15 5.96 25.29 -2.67 5.26 24.55 -3.61 5.51 26.10 -1.99 6.39 25.23 -1.80 7.64 3 0 10.64-999 ?-999 ?-999 ? O2 EDO B 174 mALA~B 108 25.48 -2.22 4.02 26.19 -1.52 3.93 24.64 -4.24 2.85 23.56 -4.84 2.66 24.70 -2.71 2.90 25.24 -2.13 1.58 2 0 11.62-999 ?-999 ?-999 ? O2 EDO B 174 mASN.B 109 25.77 -4.89 3.06 26.56 -4.32 3.25 26.17 -7.03 4.33 26.62 -8.19 4.33 25.80 -6.34 3.01 26.78 -6.76 1.92 2 0 14.06-999 ?-999 ?-999 ? O2 EDO B 174 mALA.B 110 25.97 -6.33 5.44 25.52 -5.44 5.30 25.60 -8.06 7.15 26.15 -8.91 7.83 26.36 -6.84 6.75 26.25 -5.77 7.86 2 0 13.21-999 ?-999 ?-999 ? O2 FMT A 181 mALA.B 111 24.32 -8.16 6.77 23.98 -7.39 6.24 24.16 -10.65 6.59 24.11 -11.68 7.25 23.53 -9.34 7.13 22.09 -9.20 6.67 2 0 9.85-999 ?-999 ?-999 ? C FMT A 181 mTHR.B 112 24.74 -10.56 5.39 24.85 -9.63 5.05 26.68 -11.90 4.52 27.14 -12.94 4.03 25.17 -11.72 4.64 24.52 -11.74 3.22 2 0 10.73-999 ?-999 ?-999 ? C FMT A 181 mILE.B 113 27.46 -10.92 4.97 26.97 -10.12 5.32 29.35 -12.28 5.75 28.70 -12.64 6.72 28.93 -11.04 4.96 29.62 -9.76 5.55 3 0 13.37-999 ?-999 ?-999 ? O2 FMT A 181 mGLN^B 114 30.39 -12.98 5.31 30.78 -12.67 4.45 31.97 -13.61 7.01 32.83 -12.84 6.58 30.88 -14.13 6.11 31.40 -15.26 5.22 2 0 13.39-999 ?-999 ?-999 ? O2 FMT A 181 mILE^B 115 31.89 -13.98 8.28 31.13 -14.60 8.48 33.54 -14.72 9.86 32.88 -15.66 10.28 32.83 -13.52 9.28 32.09 -12.73 10.38 3 0 14.07-999 ?-999 ?-999 ? O2 FMT A 181 mSER.B 116 34.88 -14.67 9.87 35.27 -13.87 9.42 36.81 -15.05 11.29 37.61 -14.31 10.74 35.69 -15.71 10.48 36.28 -16.61 9.40 2 0 16.35-999 ?-999 ?-999 ? O2 FMT A 181 mGLN~B 117 36.86 -15.30 12.60 36.09 -15.84 12.95 39.21 -15.69 13.27 39.13 -16.79 12.72 37.97 -14.81 13.44 37.52 -14.68 14.90 2 0 18.38-999 ?-999 ?-999 ? O2 EDO A 176 mPRO~B 118 40.38 -15.18 13.68 40.36 -14.27 14.10 41.58 -17.38 14.16 42.08 -18.35 13.60 41.60 -16.00 13.46 42.73 -15.12 14.00 3 0 21.35-999 ?-999 ?-999 ? O2 FMT A 185 mARG~B 119 40.95 -17.47 15.33 40.49 -16.63 15.63 39.85 -19.73 15.67 39.64 -20.76 16.34 40.96 -18.73 16.10 40.84 -18.41 17.60 2 0 18.89-999 ?-999 ?-999 ? O2 FMT A 185 mTRP~B 120 39.15 -19.43 14.56 39.54 -18.69 14.02 38.17 -21.27 13.19 37.26 -22.03 12.86 37.92 -20.15 14.19 36.85 -19.18 13.65 3 0 16.85-999 ?-999 ?-999 ? O2 FMT A 185 mGLN~B 121 39.42 -21.40 12.72 40.02 -20.68 13.07 39.10 -22.45 10.46 38.77 -23.50 9.88 39.84 -22.48 11.80 39.70 -23.88 12.45 2 0 19.52-999 ?-999 ?-999 ? O2 FMT A 185 mGLY.B 122 38.83 -21.24 9.96 39.13 -20.48 10.53 36.63 -21.15 8.77 35.93 -20.86 7.79 38.15 -21.09 8.66-999.99-999.99-999.99 1 0 19.66-999 ?-999 ?-999 ? O2 FMT A 181 mLYS.B 123 36.11 -21.54 9.93 36.78 -21.77 10.64 34.13 -20.17 10.18 34.80 -19.28 10.71 34.67 -21.61 10.10 34.27 -22.43 11.34 2 0 16.25-999 ?-999 ?-999 ? O2 FMT A 181 mTYR.B 124 32.94 -19.94 9.65 32.47 -20.76 9.30 30.93 -18.49 10.11 30.23 -19.48 10.20 32.38 -18.58 9.60 32.47 -18.05 8.17 3 0 13.44-999 ?-999 ?-999 ? O2 FMT A 181 mLEU^B 125 30.53 -17.27 10.48 31.27 -16.60 10.53 28.78 -15.89 9.76 29.64 -15.18 9.25 29.15 -16.93 10.78 29.06 -16.30 12.15 3 0 9.86-999 ?-999 ?-999 ? O2 FMT A 181 mTHR^B 126 27.48 -15.76 9.48 26.90 -16.48 9.86 27.09 -13.42 9.61 27.09 -13.56 10.83 26.99 -14.63 8.70 25.49 -14.83 8.27 2 0 8.71-999 ?-999 ?-999 ? O2 FMT A 181 mGLY~B 127 27.18 -12.22 9.04 27.24 -12.23 8.04 25.93 -10.87 10.73 26.01 -10.38 11.85 27.17 -11.01 9.86-999.99-999.99-999.99 1 0 9.80-999 ?-999 ?-999 ? O2 FMT A 181 mTYR~B 128 24.78 -11.30 10.22 24.85 -11.61 9.27 23.67 -12.16 12.31 23.36 -11.72 13.44 23.54 -11.30 11.01 22.42 -11.78 10.11 3 0 6.72-999 ?-999 ?-999 ? O2 FMT A 181 mGLU~B 129 24.10 -13.39 12.15 24.23 -13.65 11.19 25.46 -13.73 14.19 25.37 -13.79 15.39 24.37 -14.29 13.27 24.85 -15.65 12.74 2 0 5.29-999 ?-999 ?-999 ? O2 FMT A 181 mPHE~B 130 26.53 -13.24 13.60 26.52 -13.29 12.60 27.15 -11.50 15.27 27.55 -11.40 16.43 27.62 -12.67 14.37 28.72 -12.21 13.40 3 0 9.03-999 ?-999 ?-999 ? O2 FMT A 181 mALA~B 131 26.29 -10.64 14.73 25.98 -10.86 13.81 24.96 -9.93 16.63 25.13 -9.52 17.78 25.86 -9.48 15.47 25.05 -8.48 14.54 2 0 6.90-999 ?-999 ?-999 ? C2 EDO A 176 mILE~B 132 24.05 -10.85 16.33 24.11 -11.23 15.41 23.59 -12.16 18.41 23.23 -12.02 19.61 23.04 -11.23 17.30 21.86 -11.91 16.61 3 0 -3.87-999 ?-999 ?-999 ? C2 EDO A 176s mGLU~B 133 24.42 -13.10 18.01 24.72 -12.98 17.06 26.25 -13.99 19.50 26.60 -14.70 20.46 24.87 -14.19 18.86 24.83 -15.49 18.08 2 0 5.31-999 ?-999 ?-999 ? O2 EDO A 176 mHIS~B 134 27.02 -13.07 18.97 26.58 -12.52 18.26 28.74 -11.46 19.86 28.97 -11.24 21.05 28.42 -12.90 19.40 29.34 -13.36 18.27 3 0 7.21-999 ?-999 ?-999 ? O2 EDO A 176 mALA~B 135 28.71 -10.49 18.94 28.45 -10.79 18.03 28.17 -8.49 20.34 28.69 -7.90 21.27 29.03 -9.10 19.26 28.95 -8.21 17.99 2 0 7.54-999 ?-999 ?-999 ? O2 EDO A 176 mILE~B 136 26.86 -8.55 20.15 26.58 -9.03 19.32 26.07 -8.54 22.51 26.19 -7.82 23.52 25.94 -7.93 21.10 24.47 -7.96 20.55 3 0 -4.79-999 ?-999 ?-999 ? O2 EDO A 176s mPRO~B 137 25.94 -9.85 22.63 25.74 -10.37 21.80 27.45 -10.06 24.62 27.54 -9.86 25.80 26.11 -10.40 23.99 26.03 -11.90 23.76 3 0 5.09-999 ?-999 ?-999 ? O2 EDO A 176 mASN~B 138 28.53 -10.13 23.83 28.34 -10.42 22.89 29.98 -8.34 24.83 30.67 -8.06 25.81 29.87 -9.79 24.34 30.92 -10.07 23.28 2 0 8.62-999 ?-999 ?-999 ? O2 EDO A 176 mLEU~B 139 29.33 -7.40 24.15 28.80 -7.74 23.37 28.73 -5.80 25.89 29.31 -5.22 26.81 29.42 -6.00 24.55 28.78 -5.11 23.46 3 0 7.58-999 ?-999 ?-999 ? O2 EDO B 175 mTYR~B 140 27.53 -6.34 26.02 27.20 -6.81 25.20 27.47 -6.96 28.45 27.31 -6.57 29.64 26.80 -6.21 27.30 25.28 -6.57 27.17 3 0 -7.86-999 ?-999 ?-999 ? O2 EDO B 175s mPHE~B 141 28.06 -8.12 28.14 27.95 -8.42 27.19 29.88 -7.97 29.80 29.97 -7.85 31.00 28.80 -8.86 29.13 29.49 -10.09 28.51 3 0 10.67-999 ?-999 ?-999 ? O2 EDO A 176 mHIS~B 142 30.79 -7.44 29.00 30.65 -7.59 28.02 31.49 -5.37 30.18 32.02 -5.00 31.23 31.89 -6.69 29.55 32.93 -6.54 28.45 3 0 12.67-999 ?-999 ?-999 ? O2 EDO B 175 mILE~B 143 30.53 -4.67 29.59 30.19 -5.02 28.72 29.35 -3.80 31.61 29.55 -3.10 32.58 30.04 -3.46 30.24 29.07 -2.63 29.33 3 0 11.61-999 ?-999 ?-999 ? O2 EDO B 175 mTHR~B 144 28.55 -4.85 31.67 28.48 -5.36 30.81 28.94 -5.62 33.95 28.79 -5.38 35.13 27.87 -5.21 32.92 26.77 -6.34 32.72 2 0 9.44-999 ?-999 ?-999 ? O2 FMT B 180 mTHR~B 145 29.97 -6.34 33.52 29.96 -6.52 32.54 31.74 -5.55 35.00 31.99 -5.50 36.20 31.00 -6.79 34.44 31.98 -7.81 33.77 2 0 10.87-999 ?-999 ?-999 ? O1 EDO B 179 mALA~B 146 32.05 -4.58 34.15 31.80 -4.79 33.21 31.81 -2.63 35.64 32.25 -2.28 36.76 32.70 -3.31 34.59 32.92 -2.38 33.37 2 0 10.31-999 ?-999 ?-999 ? O1 EDO B 179 mTYR~B 147 30.53 -2.47 35.29 30.37 -2.71 34.33 29.48 -2.71 37.59 29.42 -2.11 38.66 29.49 -1.99 36.26 28.10 -2.06 35.58 3 0 -8.03-999 ?-999 ?-999 ? O2 FMT B 180s mGLY~B 148 29.49 -4.03 37.53 29.48 -4.40 36.60 30.70 -4.71 39.59 30.60 -4.72 40.78 29.50 -4.86 38.71-999.99-999.99-999.99 1 0 7.67-999 ?-999 ?-999 ? O2 FMT B 180 mILE~B 149 31.89 -4.57 38.99 31.88 -4.65 37.99 32.97 -3.01 40.55 33.26 -2.94 41.74 33.08 -4.33 39.77 34.33 -4.34 38.85 3 0 5.57-999 ?-999 ?-999 ? O1 EDO B 179 mLEU~B 150 32.52 -1.96 39.89 32.31 -2.11 38.92 31.28 -0.79 41.58 31.45 -0.34 42.73 32.35 -0.69 40.52 31.97 0.36 39.49 3 0 7.54-999 ?-999 ?-999 ? O1 EDO B 179 mARG~B 151 30.17 -1.38 41.20 30.15 -1.71 40.26 29.47 -2.32 43.41 29.16 -1.94 44.54 29.07 -1.53 42.15 27.91 -2.21 41.45 2 0 6.04-999 ?-999 ?-999 ? C1 EDO D 175s mHIS~B 152 30.16 -3.43 43.21 30.29 -3.65 42.24 31.56 -3.48 45.28 31.57 -3.76 46.48 30.67 -4.26 44.31 31.47 -5.39 43.69 3 0 4.61-999 ?-999 ?-999 ? C1 EDO D 175s mASN~B 153 32.35 -2.55 44.76 32.26 -2.46 43.77 32.67 -0.52 46.24 33.34 0.14 47.04 33.26 -1.74 45.57 34.46 -1.36 44.72 2 0 3.75-999 ?-999 ?-999 ? O2 EDO B 177s mGLY~B 154 31.41 -0.26 45.93 31.09 -0.80 45.15 30.22 1.91 45.80 29.55 2.83 46.30 30.59 0.71 46.65-999.99-999.99-999.99 1 0 3.55-999 ?-999 ?-999 ? O1 EDO D 175s mVAL.B 155 30.63 1.92 44.54 31.20 1.13 44.30 28.70 3.03 43.43 28.10 2.02 43.11 30.25 3.04 43.61 31.00 3.01 42.28 3 0 -3.71-999 ?-999 ?-999 ? O1 FMT B 182s mGLU.B 156 28.05 4.15 43.69 28.64 4.92 43.92 26.08 4.36 42.20 25.44 5.32 41.83 26.59 4.21 43.64 26.05 5.27 44.60 2 0 -3.62-999 ?-999 ?-999 ? O1 FMT B 182s mVAL.B 157 26.33 3.36 41.38 26.98 2.69 41.76 24.43 2.46 40.18 24.31 1.55 41.02 25.72 3.28 40.06 26.66 2.62 39.04 3 0 6.28-999 ?-999 ?-999 ? C FMT B 182 mGLY~B 158 23.48 2.81 39.33 23.69 3.62 38.78 21.87 1.78 37.79 22.59 2.13 36.84 22.24 2.08 39.22-999.99-999.99-999.99 1 0 4.45-999 ?-999 ?-999 ? O2 FMT B 180 mLYS~B 159 20.73 1.14 37.63 20.20 1.02 38.48 20.21 1.81 35.36 20.52 1.66 34.19 20.30 0.67 36.33 18.98 -0.09 36.45 2 0 -5.09-999 ?-999 ?-999 ? O1 FMT B 185s mLYS~B 160 19.81 2.99 35.83 19.61 3.02 36.81 21.02 4.55 34.31 21.04 5.00 33.19 19.69 4.12 34.93 18.97 5.29 35.62 2 0 8.47-999 ?-999 ?-999 ? C FMT B 185 mASP~B 161 22.13 4.35 35.03 21.95 3.95 35.93 23.89 3.72 33.45 24.59 4.10 32.52 23.47 4.67 34.55 24.43 4.62 35.73 2 0 7.92-999 ?-999 ?-999 ? O2 FMT B 183 mTYR~B 162 23.48 2.46 33.59 22.97 2.29 34.43 22.90 1.56 31.34 23.44 1.49 30.27 23.74 1.43 32.62 23.49 0.07 33.23 3 0 8.40-999 ?-999 ?-999 ? O2 FMT B 180 mLEU~B 163 21.61 1.84 31.49 21.30 1.93 32.43 20.92 3.32 29.60 20.81 3.39 28.36 20.78 1.98 30.31 19.31 1.78 30.69 3 0 6.98-999 ?-999 ?-999 ? C FMT B 183 mGLY~B 164 21.15 4.39 30.35 21.26 4.20 31.32 19.80 6.29 29.57 18.81 5.69 29.94 21.22 5.73 29.75-999.99-999.99-999.99 1 0 -3.54-999 ?-999 ?-999 ? O2 FMT B 183s mALA.B 165 19.73 7.43 28.94 20.62 7.79 28.69 17.65 7.34 27.58 18.24 6.80 26.64 18.43 8.10 28.67 18.70 9.52 28.22 2 0 -4.05-999 ?-999 ?-999 ? O2 FMT B 183s mMETB 166 16.32 7.32 27.74 15.99 7.76 28.57 14.82 7.78 25.91 14.57 8.88 26.38 15.44 6.70 26.77 14.30 5.97 27.44 2 0 7.14-999 ?-999 ?-999 ? O2 FMT B 183 mPRO.B 167 14.54 7.45 24.65 14.81 6.53 24.39 12.38 8.47 23.91 11.62 8.24 22.98 13.90 8.39 23.74 14.35 7.86 22.36 3 0 7.97-999 ?-999 ?-999 ? O1 EDO A 175 mTYR.B 168 11.94 8.82 25.13 12.66 9.06 25.77 9.76 9.90 24.64 10.24 11.04 24.48 10.51 8.84 25.45 10.26 9.17 26.90 3 0 10.89-999 ?-999 ?-999 ? O1 EDO A 175 mLYS.B 169 8.56 9.52 24.18 8.32 8.58 24.43 6.32 10.44 24.04 5.97 9.56 24.84 7.69 10.39 23.38 7.56 9.89 21.95 2 0 10.93-999 ?-999 ?-999 ? O1 EDO A 174 mALA.B 170 5.60 11.50 23.77 6.06 12.16 23.17 3.31 11.20 23.27 3.54 11.49 22.10 4.26 11.66 24.33 3.97 13.10 24.67 2 0 13.85-999 ?-999 ?-999 ? O1 EDO A 174 mPRO.B 171 2.24 10.47 23.65 2.17 10.28 24.62 0.56 11.16 21.96 0.14 12.12 22.63 1.28 10.02 22.64 0.29 9.18 23.43 3 0 13.74-999 ?-999 ?-999 ? C1 EDO A 174 mILE.B 172 0.39 11.10 20.64 0.81 10.30 20.21 -1.64 11.65 19.23 -2.33 12.44 18.59 -0.37 12.18 19.94 0.50 13.03 18.92 3 0 15.07-999 ?-999 ?-999 ? C1 EDO A 174 mLEU.B 173 -1.94 10.36 19.32 -1.26 9.83 19.84 -3.63 8.60 19.55 -4.64 7.99 19.20 -3.14 9.77 18.72 -2.93 9.30 17.27 3 0 15.62-999 ?-999 ?-999 ? C1 EDO A 174 mLEU.C -4 55.37 -17.70 87.29 54.81 -18.21 87.94 54.57 -15.47 86.61 53.53 -15.19 87.21 54.81 -16.91 86.16 53.47 -17.51 85.68 3 0 7.31-999 ?-999 ?-999 ? O2 FMT D 183 mTYR~C -3 55.52 -14.57 86.35 56.31 -14.93 85.85 55.12 -12.31 85.57 55.06 -12.82 84.44 55.39 -13.19 86.79 56.67 -12.75 87.51 3 0 10.99-999 ?-999 ?-999 ? O2 FMT D 183 mPHE~C -2 54.97 -10.99 85.76 55.07 -10.68 86.71 55.71 -10.20 83.49 55.34 -10.25 82.31 54.66 -10.13 84.61 54.47 -8.68 85.01 3 0 12.96-999 ?-999 ?-999 ? O2 FMT C 177 mGLN~C -1 57.00 -10.19 83.83 57.19 -10.23 84.81 57.88 -11.39 81.91 57.85 -11.29 80.71 58.01 -10.13 82.77 59.43 -9.91 83.29 2 0 13.79-999 ?-999 ?-999 ? C1 EDO C 175 mGLY~C 0 57.74 -12.55 82.52 57.73 -12.50 83.52 56.32 -13.90 80.96 56.32 -14.36 79.81 57.60 -13.78 81.76-999.99-999.99-999.99 1 0 10.64-999 ?-999 ?-999 ? O2 FMT D 183 mMETC 1 55.20 -13.52 81.57 55.32 -13.20 82.51 53.88 -12.59 79.69 53.42 -12.96 78.61 53.93 -13.57 80.87 52.78 -13.34 81.83 2 0 9.55-999 ?-999 ?-999 ? C1 EDO C 175 mLEU~C 2 54.40 -11.38 79.87 54.77 -11.22 80.79 55.28 -10.86 77.64 54.97 -10.64 76.47 54.39 -10.40 78.78 54.80 -9.02 79.28 3 0 8.48-999 ?-999 ?-999 ? C1 EDO C 175 mTYR~C 3 56.39 -11.51 78.00 56.53 -11.54 78.99 56.59 -13.19 76.25 56.66 -13.20 75.03 57.30 -12.11 77.05 58.51 -12.71 77.78 3 0 8.78-999 ?-999 ?-999 ? C FMT C 178 mASP~C 4 55.87 -14.07 76.98 55.89 -13.93 77.97 54.01 -14.61 75.44 53.72 -15.22 74.42 55.12 -15.13 76.35 54.46 -16.02 77.39 2 0 7.68-999 ?-999 ?-999 ? C1 EDO C 175 mLEU~C 5 53.37 -13.52 75.84 53.71 -13.12 76.69 52.67 -12.27 73.82 51.93 -12.25 72.84 52.25 -12.97 75.09 51.45 -12.00 75.98 3 0 -4.18-999 ?-999 ?-999 ? C1 EDO C 175s mTHR~C 6 53.87 -11.69 73.83 54.40 -11.85 74.66 55.43 -11.68 71.97 55.18 -12.32 70.95 54.33 -10.91 72.71 54.75 -9.48 73.18 2 0 5.28-999 ?-999 ?-999 ? O1 EDO C 175 mVAL~C 7 56.64 -11.67 72.48 56.71 -11.20 73.36 57.41 -13.74 71.28 57.62 -14.10 70.10 57.76 -12.32 71.75 59.04 -12.30 72.56 3 0 5.50-999 ?-999 ?-999 ? C FMT C 178 mVAL~C 8 56.89 -14.56 72.17 56.63 -14.16 73.05 55.51 -16.14 70.91 55.62 -16.62 69.75 56.73 -15.96 71.81 56.68 -16.89 73.02 3 0 4.16-999 ?-999 ?-999 ? O1 FMT C 178 mGLN~C 9 54.36 -15.71 71.39 54.38 -15.24 72.28 53.09 -15.11 69.35 52.55 -15.59 68.35 53.17 -15.93 70.63 51.92 -15.77 71.49 2 0 -5.05-999 ?-999 ?-999 ? O1 EDO C 175s mPHE~C 10 53.58 -13.88 69.35 53.95 -13.54 70.21 54.47 -13.84 67.07 54.21 -13.81 65.88 53.55 -13.15 68.09 54.07 -11.72 68.23 3 0 -5.51-999 ?-999 ?-999 ? O1 EDO C 175s mSER~C 11 55.58 -14.43 67.54 55.72 -14.31 68.52 55.74 -16.38 66.06 55.81 -16.66 64.86 56.49 -15.18 66.65 57.75 -15.69 67.39 2 0 5.89-999 ?-999 ?-999 ? O1 FMT C 178 mLYS~C 12 55.01 -17.09 66.91 55.06 -16.78 67.86 53.26 -17.81 65.35 53.18 -18.45 64.30 54.22 -18.24 66.45 53.40 -18.82 67.60 2 0 7.16-999 ?-999 ?-999 ? O1 FMT C 178 mMETC 13 52.60 -16.70 65.59 52.87 -16.23 66.43 52.11 -15.73 63.40 51.47 -15.93 62.35 51.57 -16.21 64.73 50.77 -15.09 65.40 2 0 8.13-999 ?-999 ?-999 ? O1 EDO C 175 mLEU~C 14 53.26 -15.06 63.43 53.59 -14.84 64.35 54.50 -15.89 61.36 54.44 -15.88 60.14 53.97 -14.71 62.16 55.10 -13.72 62.40 3 0 10.78-999 ?-999 ?-999 ? O1 FMT C 178 mLYS~C 15 55.00 -16.92 62.01 55.13 -16.79 63.00 54.09 -18.73 60.65 54.17 -19.30 59.55 55.33 -18.13 61.31 56.01 -19.16 62.24 2 0 10.32-999 ?-999 ?-999 ? O1 FMT C 178 mASN~C 16 52.97 -18.64 61.34 53.06 -18.17 62.22 51.30 -18.40 59.59 50.77 -18.97 58.63 51.72 -19.17 60.83 50.58 -19.08 61.85 2 0 10.29-999 ?-999 ?-999 ? C FMT C 176 mLEU~C 17 51.52 -17.10 59.62 51.88 -16.77 60.50 52.11 -16.57 57.29 51.65 -16.68 56.14 51.23 -16.24 58.48 51.43 -14.77 58.90 3 0 12.21-999 ?-999 ?-999 ? C FMT C 176 mASN~C 18 53.39 -16.76 57.56 53.65 -16.58 58.51 53.85 -18.47 55.88 53.88 -18.58 54.66 54.31 -17.19 56.55 55.71 -17.33 57.14 2 0 12.73-999 ?-999 ?-999 ? O1 FMT C 176 mALA~C 19 53.39 -19.44 56.66 53.45 -19.23 57.64 51.58 -20.55 55.30 51.40 -21.27 54.33 52.85 -20.69 56.11 52.60 -21.69 57.22 2 0 9.06-999 ?-999 ?-999 ? O1 FMT C 176 mILE~C 20 50.66 -19.69 55.75 50.89 -19.27 56.63 49.79 -19.06 53.55 49.08 -19.44 52.63 49.44 -19.38 55.01 48.67 -18.23 55.71 3 0 8.63-999 ?-999 ?-999 ? O1 FMT C 176 mPHE~C 21 50.89 -18.37 53.33 51.40 -18.13 54.15 51.74 -19.22 51.13 51.69 -19.15 49.92 51.30 -18.02 51.98 52.37 -16.91 52.00 3 0 9.06-999 ?-999 ?-999 ? C FMT C 180 mASP~C 22 52.13 -20.32 51.76 52.26 -20.21 52.75 51.05 -21.99 50.35 51.06 -22.43 49.23 52.34 -21.57 51.02 52.79 -22.68 51.97 2 0 7.80-999 ?-999 ?-999 ? O2 FMT C 180 mLYS~C 23 49.93 -21.83 51.04 50.05 -21.48 51.97 48.23 -21.15 49.35 47.62 -21.56 48.38 48.64 -22.15 50.43 47.56 -22.32 51.49 2 0 4.26-999 ?-999 ?-999 ? O2 FMT C 180s mALA~C 24 48.59 -19.88 49.52 49.03 -19.68 50.39 49.10 -19.24 47.21 48.54 -19.14 46.11 48.37 -18.88 48.49 48.80 -17.48 48.99 2 0 5.58-999 ?-999 ?-999 ? C FMT C 180 mGLU~C 25 50.34 -19.72 47.37 50.65 -19.78 48.32 50.50 -21.31 45.52 50.35 -21.32 44.31 51.15 -20.11 46.20 52.60 -20.39 46.59 2 0 7.32-999 ?-999 ?-999 ? C FMT C 180 mALA~C 26 50.05 -22.28 46.30 50.17 -22.14 47.28 48.15 -23.07 44.94 47.88 -23.60 43.87 49.42 -23.47 45.72 49.13 -24.55 46.81 2 0 5.02-999 ?-999 ?-999 ? O2 FMT C 180 mPHE~C 27 47.38 -22.13 45.48 47.69 -21.78 46.37 46.53 -20.95 43.51 45.94 -21.27 42.46 46.19 -21.65 44.83 45.41 -20.71 45.80 3 0 -4.03-999 ?-999 ?-999 ? C FMT C 180s mALA~C 28 47.47 -20.00 43.58 47.87 -19.89 44.48 48.35 -20.11 41.28 48.00 -19.93 40.11 47.88 -19.19 42.43 48.98 -18.25 42.85 2 0 7.73-999 ?-999 ?-999 ? C FMT C 180 mGLU~C 29 49.08 -21.15 41.63 49.27 -21.22 42.61 48.39 -22.82 40.00 48.27 -22.91 38.80 49.57 -22.08 40.62 50.55 -23.08 41.26 2 0 9.08-999 ?-999 ?-999 ? C FMT C 180 mLEU~C 30 47.50 -23.33 40.84 47.67 -23.13 41.80 45.43 -23.32 39.47 44.92 -23.82 38.48 46.39 -24.10 40.35 45.60 -24.62 41.53 3 0 8.01-999 ?-999 ?-999 ? O1 FMT C 180 mLYS~C 31 45.14 -22.09 39.87 45.65 -21.78 40.67 44.83 -20.46 38.05 44.18 -19.73 37.32 44.16 -21.29 39.15 43.42 -20.41 40.17 2 0 8.90-999 ?-999 ?-999 ? O1 FMT C 180 mLYS~C 32 46.15 -20.58 37.95 46.55 -21.20 38.62 46.69 -18.36 37.10 46.36 -17.66 36.15 46.93 -19.85 36.94 46.65 -20.38 35.53 2 0 11.84-999 ?-999 ?-999 ? O1 FMT C 180 mVAL.C 33 46.90 -17.90 38.33 47.22 -18.62 38.96 48.05 -16.00 39.29 48.69 -16.66 40.10 46.71 -16.52 38.77 45.66 -16.49 39.89 3 0 11.35-999 ?-999 ?-999 ? O1 EDO B 176 mASP~C 34 48.44 -14.81 38.86 47.82 -14.40 38.19 49.53 -13.90 40.83 48.49 -13.45 41.25 49.69 -14.20 39.36 49.97 -12.90 38.59 2 0 12.96-999 ?-999 ?-999 ? O1 EDO B 176 mMETC 35 50.56 -14.19 41.61 51.32 -14.62 41.12 50.28 -12.39 43.30 49.64 -12.02 44.27 50.58 -13.88 43.05 51.94 -14.30 43.62 2 0 12.14-999 ?-999 ?-999 ? C FMT C 180 mASP~C 36 50.75 -11.55 42.40 51.32 -11.96 41.69 48.95 -9.82 42.60 48.56 -8.83 43.25 50.44 -10.14 42.46 50.95 -9.50 41.19 2 0 9.71-999 ?-999 ?-999 ? O2 EDO B 178 mVAL~C 37 48.08 -10.63 42.00 48.49 -11.37 41.47 46.20 -10.51 43.61 45.45 -9.68 44.17 46.61 -10.36 42.16 45.71 -11.24 41.18 3 0 7.77-999 ?-999 ?-999 ? O1 EDO B 178 mLEU~C 38 46.72 -11.54 44.25 47.37 -12.09 43.71 46.99 -10.78 46.53 46.32 -10.22 47.39 46.37 -11.84 45.63 46.85 -13.23 45.99 3 0 8.24-999 ?-999 ?-999 ? O1 EDO B 178 mLEU~C 39 48.25 -10.44 46.27 48.65 -10.91 45.48 48.33 -8.07 47.14 48.37 -7.38 48.15 48.96 -9.45 47.13 50.46 -9.35 46.73 3 0 8.47-999 ?-999 ?-999 ? O1 EDO B 178 mASN~C 40 47.71 -7.68 46.02 47.75 -8.36 45.29 45.56 -6.41 46.20 44.88 -5.41 46.04 47.05 -6.36 45.90 47.25 -5.78 44.51 2 0 -4.78-999 ?-999 ?-999 ? O2 EDO B 178s mSER.C 41 45.04 -7.57 46.61 45.70 -8.32 46.67 43.31 -7.13 48.29 44.20 -6.85 49.11 43.63 -7.72 46.93 43.24 -9.19 46.91 2 0 3.74-999 ?-999 ?-999 ? O1 EDO B 178 mARG.C 42 42.00 -6.94 48.54 41.39 -7.28 47.83 40.08 -6.66 50.01 39.40 -7.17 49.11 41.53 -6.30 49.74 41.69 -4.79 49.58 2 0 -4.85-999 ?-999 ?-999 ? O1 EDO B 178s mLEU.C 43 39.62 -6.39 51.24 40.30 -6.01 51.87 37.34 -5.43 51.39 36.15 -5.61 51.38 38.25 -6.62 51.62 38.15 -7.06 53.09 3 0 6.83-999 ?-999 ?-999 ? C2 EDO B 177 mALA.C 44 37.89 -4.23 51.19 38.89 -4.19 51.31 37.94 -2.08 50.15 39.12 -2.04 50.40 37.08 -3.08 50.85 36.40 -2.45 52.08 2 0 -3.59-999 ?-999 ?-999 ? O2 EDO B 177s mALA.C 45 37.34 -1.24 49.31 36.34 -1.30 49.34 39.01 0.61 49.24 40.13 1.00 48.81 38.11 -0.32 48.42 37.17 0.51 47.57 2 0 -3.85-999 ?-999 ?-999 ? O2 EDO B 177s mASP.C 46 38.51 1.00 50.40 37.60 0.64 50.59 39.98 1.20 52.43 40.39 1.87 53.37 39.27 1.90 51.29 38.37 3.01 51.87 2 0 -6.20-999 ?-999 ?-999 ? O2 EDO B 177s mGLN.C 47 40.18 -0.10 52.35 39.76 -0.55 51.56 42.28 -1.23 52.77 42.37 -1.59 51.59 40.95 -0.78 53.39 40.17 -1.96 53.99 2 0 7.58-999 ?-999 ?-999 ? O1 FMT D 182 mPHE.C 48 43.31 -1.21 53.58 43.11 -0.84 54.49 44.58 -3.09 52.58 43.88 -3.97 53.08 44.62 -1.69 53.18 45.58 -1.70 54.36 3 0 8.88-999 ?-999 ?-999 ? O1 EDO B 178 mASN~C 49 45.41 -3.28 51.55 45.93 -2.46 51.31 46.44 -5.56 51.56 46.99 -5.28 52.64 45.55 -4.56 50.85 45.98 -4.31 49.40 2 0 6.58-999 ?-999 ?-999 ? O1 EDO B 178 mLEU~C 50 46.56 -6.74 50.97 46.16 -6.78 50.05 48.67 -7.55 51.93 49.18 -7.91 52.99 47.22 -7.88 51.62 47.11 -9.15 50.78 3 0 8.74-999 ?-999 ?-999 ? O1 EDO B 178 mILE~C 51 49.35 -6.89 51.03 48.84 -6.64 50.20 50.80 -5.70 52.53 51.60 -5.94 53.45 50.75 -6.56 51.28 51.39 -5.75 50.14 3 0 10.37-999 ?-999 ?-999 ? O2 EDO B 178 mARG~C 52 49.93 -4.70 52.57 49.30 -4.65 51.80 49.54 -4.48 54.98 50.14 -4.20 56.02 49.94 -3.78 53.69 49.04 -2.56 53.44 2 0 11.21-999 ?-999 ?-999 ? O2 EDO B 178 mGLN~C 53 48.59 -5.41 54.92 48.20 -5.56 54.01 49.36 -6.89 56.70 49.53 -6.94 57.94 48.16 -6.13 56.12 46.99 -7.11 55.85 2 0 12.52-999 ?-999 ?-999 ? O1 EDO B 178 mVAL~C 54 50.17 -7.50 55.84 49.92 -7.41 54.88 52.40 -7.29 56.93 52.94 -7.56 58.03 51.34 -8.23 56.30 51.97 -9.10 55.18 3 0 14.81-999 ?-999 ?-999 ? O1 EDO B 178 mGLN~C 55 52.67 -6.19 56.25 52.19 -6.11 55.38 53.18 -4.69 58.14 54.00 -4.55 59.03 53.60 -5.20 56.77 53.69 -4.02 55.83 2 0 15.95-999 ?-999 ?-999 ? O2 EDO B 178 mILE~C 56 51.90 -4.41 58.31 51.33 -4.62 57.51 51.41 -4.91 60.69 51.69 -4.58 61.85 51.40 -3.85 59.56 49.97 -3.28 59.37 3 0 15.18-999 ?-999 ?-999 ? O1 EDO C 175 mALA~C 57 51.08 -6.16 60.37 50.72 -6.27 59.44 52.70 -7.33 61.85 52.92 -7.45 63.06 51.26 -7.27 61.32 50.88 -8.61 60.67 2 0 11.89-999 ?-999 ?-999 ? O1 EDO C 175 mCYH~C 58 53.65 -7.34 60.92 53.30 -7.34 59.98 55.47 -6.16 62.09 56.16 -6.32 63.08 55.06 -7.34 61.22 55.88 -7.37 59.93 2 0 13.08-999 ?-999 ?-999 ? O1 EDO C 175 mASP~C 59 55.02 -4.97 61.74 54.45 -4.95 60.92 54.69 -3.83 63.93 55.28 -3.40 64.91 55.36 -3.80 62.54 54.98 -2.53 61.81 2 0 14.09-999 ?-999 ?-999 ? O1 EDO C 175 mTHR~C 60 53.48 -4.36 64.00 53.13 -4.71 63.13 53.56 -5.22 66.25 53.75 -4.80 67.38 52.76 -4.41 65.26 51.34 -5.01 65.09 2 0 11.02-999 ?-999 ?-999 ? O1 EDO C 175 mALA~C 61 54.09 -6.35 65.80 53.87 -6.56 64.85 56.27 -6.55 66.98 56.67 -6.49 68.14 54.90 -7.21 66.67 55.09 -8.59 66.05 2 0 9.25-999 ?-999 ?-999 ? O1 EDO C 175 mLYS~C 62 56.93 -6.03 65.95 56.46 -6.10 65.07 58.19 -4.22 67.06 58.91 -4.15 68.08 58.25 -5.42 66.12 58.80 -4.98 64.76 2 0 10.20-999 ?-999 ?-999 ? O2 FMT C 179 mVAL~C 63 57.36 -3.24 66.69 56.85 -3.43 65.85 56.62 -2.29 68.84 57.02 -1.69 69.82 57.23 -2.02 67.47 56.44 -0.94 66.70 3 0 11.43-999 ?-999 ?-999 ? O2 FMT C 179 mGLY~C 64 55.68 -3.22 68.92 55.45 -3.66 68.06 56.07 -3.99 71.24 56.08 -3.52 72.38 55.07 -3.53 70.20-999.99-999.99-999.99 1 0 10.86-999 ?-999 ?-999 ? O1 EDO C 175 mVAL~C 65 56.92 -4.92 70.82 56.80 -5.21 69.88 59.04 -4.40 71.97 59.52 -4.28 73.10 57.94 -5.46 71.70 58.57 -6.74 71.12 3 0 9.37-999 ?-999 ?-999 ? O2 FMT C 179 mALA~C 66 59.40 -3.62 70.97 58.99 -3.84 70.09 59.82 -1.52 72.26 60.59 -1.04 73.13 60.33 -2.52 71.21 60.65 -1.77 69.93 2 0 7.92-999 ?-999 ?-999 ? O2 FMT C 179 mARG~C 67 58.55 -1.16 72.14 58.06 -1.57 71.37 57.88 -0.77 74.52 58.26 -0.09 75.47 57.96 -0.22 73.08 56.59 0.22 72.61 2 0 11.36-999 ?-999 ?-999 ? O2 FMT C 179 mLEU~C 68 57.38 -2.00 74.67 57.09 -2.41 73.81 58.64 -2.75 76.72 58.71 -2.64 77.96 57.29 -2.65 75.99 56.71 -4.05 75.84 3 0 11.42-999 ?-999 ?-999 ? O1 FMT C 179 mTHR~C 69 59.69 -2.94 75.94 59.49 -2.92 74.97 61.86 -1.90 76.53 63.02 -1.93 76.95 61.02 -3.17 76.49 61.76 -4.22 75.65 2 0 8.19-999 ?-999 ?-999 ? O1 FMT C 179 mGLY.C 70 61.27 -0.78 76.12 60.32 -0.89 75.83 63.11 0.59 75.09 64.03 1.40 75.29 61.97 0.49 76.10-999.99-999.99-999.99 1 0 9.59-999 ?-999 ?-999 ? O1 FMT C 179 mGLN~C 71 63.04 -0.19 74.00 62.19 -0.72 73.95 63.68 0.22 71.59 64.18 -0.27 70.57 64.10 -0.27 72.97 64.62 -1.71 72.84 2 0 -7.20-999 ?-999 ?-999 ? O2 FMT C 179s mLEU~C 72 62.77 1.19 71.55 62.48 1.52 72.45 63.36 2.41 69.45 63.35 2.37 68.21 62.26 1.71 70.27 61.08 2.66 70.49 3 0 9.54-999 ?-999 ?-999 ? O2 FMT C 179 mGLU~C 73 64.29 3.05 70.14 64.14 3.06 71.12 66.23 2.72 68.62 66.78 3.12 67.60 65.44 3.69 69.50 66.41 4.23 70.56 2 0 10.34-999 ?-999 ?-999 ? O2 FMT C 179 mTHR~C 74 66.29 1.45 69.02 65.68 1.25 69.79 66.42 -0.55 67.50 67.03 -1.47 66.95 67.17 0.47 68.39 67.96 -0.26 69.49 2 0 7.31-999 ?-999 ?-999 ? O2 FMT C 179 mALA~C 75 65.11 -0.37 67.36 64.75 0.42 67.86 64.68 -1.07 65.06 64.90 0.08 64.64 64.29 -1.26 66.52 62.81 -0.96 66.71 2 0 7.35-999 ?-999 ?-999 ? O2 FMT C 179 mPRO.C 76 64.75 -2.17 64.28 64.58 -3.05 64.73 63.99 -1.30 62.06 62.79 -1.45 62.33 65.06 -2.05 62.85 65.18 -3.51 62.37 3 0 9.37-999 ?-999 ?-999 ? O2 FMT C 179 mLYS.C 77 64.45 -0.50 61.10 65.45 -0.45 61.07 63.35 -0.60 58.91 64.25 -1.28 58.42 63.60 0.24 60.17 64.24 1.57 59.76 2 0 13.11-999 ?-999 ?-999 ? O2 FMT C 179 mHIS.C 78 62.10 -0.55 58.42 61.46 -0.06 59.01 61.01 -0.08 56.30 60.09 0.58 56.78 61.72 -1.15 57.15 60.78 -2.35 57.36 3 0 15.68-999 ?-999 ?-999 ? O2 FMT C 179 mASP.C 79 61.38 0.04 55.02 62.04 -0.66 54.73 59.49 0.82 53.51 58.96 1.65 52.76 60.86 1.10 54.13 61.87 1.38 53.01 2 0 19.41-999 ?-999 ?-999 ? O2 FMT C 179 mASP.C 80 58.91 -0.35 53.80 59.44 -0.93 54.41 57.63 -0.61 51.72 56.77 0.02 51.11 57.61 -0.71 53.25 56.52 0.17 53.85 2 0 16.50-999 ?-999 ?-999 ? O2 EDO B 178 mSER.C 81 58.65 -1.22 51.14 59.23 -1.71 51.79 58.59 -2.54 49.08 58.77 -2.72 47.88 58.90 -1.20 49.72 60.38 -0.87 49.51 2 0 16.00-999 ?-999 ?-999 ? O2 EDO B 178 mGLU.C 82 58.14 -3.51 49.88 57.99 -3.23 50.83 56.76 -4.82 48.35 55.73 -4.13 48.53 57.89 -4.84 49.37 57.54 -5.82 50.50 2 0 14.92-999 ?-999 ?-999 ? O2 EDO B 178 mTHR.C 83 56.97 -5.56 47.28 57.89 -5.96 47.22 55.76 -7.26 45.94 54.76 -7.61 45.31 55.95 -5.78 46.28 56.28 -5.01 44.97 2 0 12.42-999 ?-999 ?-999 ? O2 EDO B 178 mTHR~C 84 56.73 -8.11 46.32 57.49 -7.69 46.83 56.49 -10.39 47.28 56.79 -9.97 48.42 56.65 -9.53 46.01 57.87 -10.00 45.20 2 0 14.31-999 ?-999 ?-999 ? O2 EDO B 178 mLEU~C 85 55.99 -11.60 47.08 55.72 -11.82 46.14 57.26 -12.83 48.71 57.45 -12.94 49.90 55.85 -12.51 48.18 55.09 -13.77 47.76 3 0 15.34-999 ?-999 ?-999 ? C FMT C 180 mALA~C 86 58.25 -12.96 47.84 57.99 -12.88 46.88 60.04 -12.14 49.33 60.51 -12.47 50.40 59.60 -13.21 48.32 60.59 -13.28 47.17 2 0 17.82-999 ?-999 ?-999 ? C FMT C 180 mGLU~C 87 59.85 -10.87 48.98 59.42 -10.75 48.08 59.40 -9.75 51.13 59.89 -9.40 52.21 60.24 -9.77 49.85 60.03 -8.45 49.15 2 0 18.44-999 ?-999 ?-999 ? O2 EDO B 178 mLEU~C 88 58.13 -10.09 51.00 57.84 -10.31 50.07 57.74 -11.15 53.17 57.62 -10.96 54.38 57.25 -10.13 52.18 55.79 -10.49 51.80 3 0 16.99-999 ?-999 ?-999 ? O2 EDO B 178 mARG~C 89 58.24 -12.25 52.65 58.28 -12.23 51.65 59.95 -13.01 54.19 60.14 -13.45 55.32 58.69 -13.38 53.44 58.96 -14.58 52.53 2 0 17.12-999 ?-999 ?-999 ? O2 FMT C 178 mGLN~C 90 60.79 -12.19 53.54 60.51 -11.94 52.61 61.63 -10.71 55.30 62.31 -10.65 56.32 62.01 -11.70 54.20 63.01 -11.11 53.19 2 0 16.49-999 ?-999 ?-999 ? O2 FMT C 178 mARG~C 91 60.54 -9.97 55.14 60.06 -10.12 54.27 59.69 -9.83 57.39 60.10 -9.51 58.49 60.08 -9.04 56.16 58.96 -8.18 55.61 2 0 15.81-999 ?-999 ?-999 ? O2 FMT C 178 mILE~C 92 58.93 -10.90 57.20 58.66 -11.05 56.24 59.78 -12.38 58.97 59.92 -12.34 60.20 58.53 -11.78 58.31 57.53 -12.90 57.87 3 0 13.02-999 ?-999 ?-999 ? O2 FMT C 178 mALA~C 93 60.70 -12.89 58.17 60.50 -12.81 57.19 62.71 -12.49 59.51 63.25 -12.81 60.60 61.90 -13.51 58.71 62.75 -14.11 57.61 2 0 11.64-999 ?-999 ?-999 ? O2 FMT C 178 mSER~C 94 62.76 -11.26 59.00 62.27 -11.13 58.14 62.91 -9.89 61.06 63.66 -9.66 62.01 63.49 -10.20 59.69 63.53 -8.94 58.83 2 0 12.18-999 ?-999 ?-999 ? O2 FMT C 178 mVAL~C 95 61.57 -9.87 61.19 61.07 -10.09 60.35 61.14 -10.72 63.43 61.39 -10.53 64.61 60.94 -9.56 62.48 59.44 -9.19 62.35 3 0 10.29-999 ?-999 ?-999 ? O2 FMT C 178 mLEU~C 96 61.05 -11.93 62.91 60.82 -11.95 61.93 62.71 -13.10 64.32 62.93 -13.41 65.50 61.28 -13.12 63.73 61.05 -14.39 62.88 3 0 7.13-999 ?-999 ?-999 ? O2 FMT C 178 mTHR~C 97 63.67 -12.71 63.49 63.34 -12.49 62.57 65.20 -11.55 65.04 65.83 -11.80 66.06 65.07 -12.61 63.94 66.02 -12.31 62.78 2 0 7.86-999 ?-999 ?-999 ? O2 FMT C 178 mTYR~C 98 64.61 -10.38 64.82 64.23 -10.29 63.90 63.98 -9.87 67.17 64.53 -9.64 68.25 64.53 -9.34 65.86 63.62 -8.18 65.42 3 0 6.39-999 ?-999 ?-999 ? O2 FMT C 179 mLEU~C 99 62.84 -10.55 67.08 62.50 -10.68 66.15 62.99 -12.07 69.02 62.90 -12.17 70.23 62.17 -11.02 68.28 60.76 -11.56 67.94 3 0 5.79-999 ?-999 ?-999 ? O2 FMT C 178 mGLU~C 100 63.79 -12.84 68.28 63.71 -12.66 67.30 65.73 -13.28 69.76 66.16 -13.95 70.66 64.69 -13.86 68.83 65.42 -14.60 67.71 2 0 4.05-999 ?-999 ?-999 ? O2 FMT C 178 mGLY~C 101 66.12 -12.03 69.55 65.65 -11.57 68.79 66.71 -10.94 71.76 67.52 -10.38 72.53 67.14 -11.40 70.38-999.99-999.99-999.99 1 0 -4.50-999 ?-999 ?-999 ? C FMT C 179s mPHE~C 102 65.44 -11.19 72.11 64.92 -11.69 71.42 64.85 -11.94 74.37 64.88 -13.11 73.97 64.89 -10.77 73.38 63.49 -10.18 73.19 3 0 4.56-999 ?-999 ?-999 ? C FMT C 179 mSER~C 103 64.82 -11.60 75.67 64.95 -10.62 75.83 63.61 -12.00 77.74 63.29 -10.81 77.71 64.62 -12.55 76.76 65.92 -12.76 77.53 2 0 7.57-999 ?-999 ?-999 ? O1 FMT C 179 mGLU~C 104 63.12 -12.86 78.63 63.42 -13.81 78.49 62.78 -11.21 80.45 62.03 -10.31 80.81 62.23 -12.43 79.71 62.06 -13.54 80.73 2 0 10.32-999 ?-999 ?-999 ? O1 FMT C 179 mALA~C 105 64.09 -11.19 80.68 64.60 -11.96 80.31 64.41 -8.73 80.78 64.25 -7.73 81.49 64.68 -10.10 81.43 66.16 -10.33 81.61 2 0 9.55-999 ?-999 ?-999 ? O1 FMT C 179 mASP~C 106 64.29 -8.70 79.45 64.43 -9.58 79.01 62.61 -6.90 79.10 62.34 -5.72 78.85 63.98 -7.46 78.73 64.02 -7.69 77.22 2 0 6.80-999 ?-999 ?-999 ? O1 FMT C 179 mPHE~C 107 61.77 -7.74 79.70 62.16 -8.66 79.83 60.28 -7.03 81.59 59.15 -6.94 82.13 60.41 -7.37 80.11 59.45 -8.49 79.69 3 0 10.10-999 ?-999 ?-999 ? O1 FMT C 179 mALA~C 108 61.43 -6.78 82.24 62.23 -6.77 81.65 60.58 -5.44 84.13 59.94 -5.57 85.18 61.49 -6.55 83.66 62.95 -6.28 84.11 2 0 12.27-999 ?-999 ?-999 ? O1 FMT C 179 mASN.C 109 60.51 -4.35 83.39 61.12 -4.33 82.60 58.50 -2.98 82.72 57.93 -1.90 82.72 59.57 -3.28 83.76 60.33 -2.01 84.11 2 0 13.83-999 ?-999 ?-999 ? O1 FMT C 179 mALA.C 110 58.23 -3.97 81.87 58.73 -4.82 82.04 55.84 -3.52 81.29 55.08 -2.80 80.64 57.26 -3.83 80.78 57.29 -5.10 79.90 2 0 13.04-999 ?-999 ?-999 ? O2 FMT C 177 mALA.C 111 55.47 -4.09 82.43 56.17 -4.65 82.88 53.91 -2.41 83.30 52.82 -1.90 83.11 54.14 -3.88 82.96 53.92 -4.75 84.16 2 0 10.20-999 ?-999 ?-999 ? O2 FMT C 177 mTHR.C 112 54.95 -1.72 83.77 55.82 -2.21 83.73 55.36 0.76 83.41 55.12 1.94 83.71 54.82 -0.38 84.28 55.51 -0.29 85.64 2 0 11.65-999 ?-999 ?-999 ? O2 FMT C 177 mILE.C 113 56.10 0.42 82.36 56.28 -0.56 82.29 55.47 2.29 80.87 54.37 1.82 80.57 56.60 1.40 81.41 57.40 0.71 80.26 3 0 13.36-999 ?-999 ?-999 ? O2 FMT C 177 mGLN^C 114 55.72 3.59 80.75 56.63 3.87 81.05 54.94 4.68 78.71 56.02 5.08 78.30 54.71 4.50 80.21 54.77 5.85 80.93 2 0 13.23-999 ?-999 ?-999 ? O2 FMT C 177 mILE^C 115 53.93 4.36 77.91 53.10 4.08 78.41 53.10 5.51 75.94 51.93 5.62 76.36 54.00 4.40 76.45 53.55 3.04 75.84 3 0 13.27-999 ?-999 ?-999 ? O2 FMT C 177 mSER.C 116 53.63 6.33 75.05 54.57 6.10 74.79 53.18 7.69 73.02 54.09 8.42 72.69 52.87 7.46 74.50 53.19 8.72 75.31 2 0 15.28-999 ?-999 ?-999 ? O2 FMT C 177 mGLN~C 117 52.42 7.06 72.14 51.70 6.50 72.56 52.44 8.65 70.24 51.79 9.42 70.94 52.63 7.20 70.68 51.68 6.28 69.90 2 0 16.87-999 ?-999 ?-999 ? O2 FMT C 177 mPRO~C 118 53.02 9.03 69.08 53.38 8.27 68.54 51.71 11.11 68.50 51.50 12.25 68.93 53.08 10.46 68.69 53.84 10.43 67.35 3 0 20.42-999 ?-999 ?-999 ? O2 FMT C 177 mARG~C 119 50.81 10.36 67.88 51.16 9.49 67.54 48.66 10.99 69.08 47.63 11.67 69.10 49.42 10.77 67.73 48.69 9.73 66.87 2 0 19.95-999 ?-999 ?-999 ? O2 FMT C 177 mTRP~C 120 49.19 10.48 70.19 50.08 10.05 70.06 48.66 11.86 72.19 48.17 12.01 73.31 48.50 10.54 71.48 48.97 9.40 72.40 3 0 17.33-999 ?-999 ?-999 ? O2 FMT C 177 mGLN~C 121 49.38 12.80 71.58 49.79 12.53 70.71 49.80 14.01 73.67 49.17 14.71 74.48 49.53 14.12 72.17 48.28 14.96 71.89 2 0 20.30-999 ?-999 ?-999 ? O2 FMT C 177 mGLY.C 122 50.73 13.13 74.05 51.01 12.50 73.33 50.48 12.30 76.44 50.97 12.03 77.56 51.27 13.12 75.43-999.99-999.99-999.99 1 0 18.83-999 ?-999 ?-999 ? O2 FMT C 177 mLYS.C 123 49.27 11.90 76.07 48.95 12.29 75.21 49.26 9.64 76.82 49.75 9.25 75.74 48.51 10.97 76.89 47.08 10.76 76.32 2 0 15.60-999 ?-999 ?-999 ? O2 FMT C 177 mTYR.C 124 49.33 8.93 77.95 48.89 9.35 78.74 49.19 6.43 78.48 48.15 6.57 79.16 50.02 7.63 77.98 51.30 7.73 78.82 3 0 12.87-999 ?-999 ?-999 ? O2 FMT C 177 mLEU^C 125 49.69 5.24 78.16 50.47 5.30 77.54 50.30 3.30 79.39 51.45 3.51 79.03 49.16 3.99 78.67 48.72 3.11 77.51 3 0 9.22-999 ?-999 ?-999 ? O2 FMT C 177 mTHR^C 126 49.99 2.41 80.32 49.04 2.39 80.61 51.31 0.47 79.80 50.46 0.16 78.94 51.03 1.55 80.85 50.67 0.89 82.21 2 0 8.51-999 ?-999 ?-999 ? O2 FMT C 177 mGLY~C 127 52.50 -0.11 79.88 53.09 0.25 80.60 51.95 -2.38 79.12 51.68 -3.09 78.15 52.87 -1.19 78.98-999.99-999.99-999.99 1 0 9.10-999 ?-999 ?-999 ? O2 FMT C 177 mTYR~C 128 51.46 -2.60 80.33 51.83 -1.99 81.03 49.18 -3.41 79.80 48.68 -4.30 79.13 50.45 -3.65 80.59 50.14 -3.67 82.09 3 0 6.22-999 ?-999 ?-999 ? O2 FMT C 177 mGLU~C 129 48.66 -2.20 79.90 49.16 -1.60 80.52 47.73 -1.79 77.68 46.89 -2.25 76.91 47.49 -1.79 79.18 47.10 -0.37 79.59 2 0 3.97-999 ?-999 ?-999 ? O2 FMT C 177 mPHE~C 130 48.88 -1.25 77.27 49.43 -0.86 78.00 49.24 -2.66 75.27 48.66 -2.90 74.22 49.25 -1.26 75.86 50.62 -0.63 75.70 3 0 7.28-999 ?-999 ?-999 ? O2 FMT C 177 mALA~C 131 49.86 -3.60 75.96 50.31 -3.29 76.80 48.47 -5.55 75.36 48.09 -6.09 74.31 49.88 -4.97 75.51 50.68 -5.82 76.46 2 0 6.86-999 ?-999 ?-999 ? C2 EDO D 176 mILE~C 132 47.68 -5.41 76.41 48.04 -4.86 77.16 45.42 -5.35 75.45 44.70 -6.03 74.76 46.38 -6.03 76.42 45.81 -6.08 77.87 3 0 -4.00-999 ?-999 ?-999 ? C2 EDO D 176s mGLU~C 133 45.40 -4.03 75.40 46.18 -3.56 75.83 44.65 -2.83 73.36 43.76 -2.44 72.59 44.31 -3.36 74.74 43.78 -2.23 75.65 2 0 -5.24-999 ?-999 ?-999 ? O2 EDO D 176s mHIS~C 134 45.94 -2.78 73.02 46.56 -3.16 73.70 47.16 -3.18 70.89 46.68 -3.59 69.82 46.36 -2.19 71.74 47.17 -0.94 72.04 3 0 7.24-999 ?-999 ?-999 ? O2 EDO D 176 mALA~C 135 48.33 -3.61 71.36 48.53 -3.29 72.29 48.65 -5.82 70.20 48.71 -6.27 69.04 49.23 -4.46 70.56 50.64 -4.62 71.27 2 0 7.55-999 ?-999 ?-999 ? O2 EDO D 176 mILE~C 136 48.09 -6.51 71.18 48.09 -6.03 72.06 46.30 -7.78 70.03 46.23 -8.49 69.02 47.54 -7.85 70.93 47.28 -8.61 72.26 3 0 4.86-999 ?-999 ?-999 ? O2 EDO D 176s mPRO~C 137 45.33 -6.93 70.37 45.41 -6.42 71.23 44.62 -6.46 68.03 44.03 -6.97 67.10 44.23 -6.85 69.44 43.32 -5.80 70.06 3 0 5.17-999 ?-999 ?-999 ? O2 EDO D 176 mASN~C 138 45.60 -5.57 67.87 45.99 -5.23 68.72 46.72 -6.24 65.79 46.51 -6.40 64.60 46.02 -5.14 66.55 46.96 -3.92 66.63 2 0 8.70-999 ?-999 ?-999 ? O2 EDO D 176 mLEU~C 139 47.54 -7.02 66.48 47.58 -6.83 67.46 47.31 -9.08 65.24 47.40 -9.49 64.07 48.30 -8.06 65.80 49.28 -8.74 66.76 3 0 7.63-999 ?-999 ?-999 ? O1 EDO C 175 mTYR~C 140 46.36 -9.51 66.03 46.40 -9.14 66.96 44.45 -9.85 64.47 44.05 -10.55 63.55 45.36 -10.44 65.54 44.58 -11.07 66.68 3 0 -7.77-999 ?-999 ?-999 ? O1 EDO C 175s mPHE~C 141 44.11 -8.57 64.57 44.40 -8.13 65.42 43.95 -8.01 62.11 43.25 -8.33 61.16 43.36 -7.89 63.50 43.15 -6.40 63.81 3 0 10.87-999 ?-999 ?-999 ? O2 EDO D 176 mHIS~C 142 45.21 -7.64 61.98 45.66 -7.38 62.83 46.18 -9.00 60.15 46.09 -9.21 58.94 45.87 -7.63 60.70 47.07 -6.68 60.74 3 0 12.68-999 ?-999 ?-999 ? O1 EDO C 175 mILE~C 143 46.53 -9.93 61.03 46.63 -9.62 61.97 45.40 -11.92 60.10 45.36 -12.57 59.08 46.74 -11.30 60.56 47.42 -12.18 61.64 3 0 11.60-999 ?-999 ?-999 ? O1 EDO C 175 mTHR~C 144 44.33 -11.70 60.84 44.50 -11.17 61.67 42.53 -11.53 59.15 41.99 -12.23 58.30 43.03 -12.18 60.46 41.98 -12.00 61.59 2 0 12.78-999 ?-999 ?-999 ? O2 EDO C 175 mTHR~C 145 42.79 -10.22 58.97 43.25 -9.77 59.73 43.23 -10.11 56.56 42.70 -10.28 55.49 42.42 -9.54 57.74 42.56 -8.05 57.84 2 0 13.43-999 ?-999 ?-999 ? O1 EDO B 178 mALA~C 146 44.49 -10.44 56.77 44.82 -10.28 57.70 44.70 -12.37 55.37 44.50 -12.68 54.19 45.29 -11.01 55.71 46.77 -11.11 56.10 2 0 12.62-999 ?-999 ?-999 ? O1 EDO B 178 mTYR~C 147 44.44 -13.20 56.38 44.71 -12.85 57.28 42.53 -14.35 55.36 42.25 -15.11 54.45 43.81 -14.52 56.17 43.49 -15.14 57.57 3 0 11.78-999 ?-999 ?-999 ? C FMT C 180 mGLY~C 148 41.74 -13.36 55.74 42.15 -12.80 56.46 40.48 -12.74 53.72 39.67 -13.21 52.93 40.40 -13.12 55.18-999.99-999.99-999.99 1 0 9.76-999 ?-999 ?-999 ? O1 EDO C 174 mILE~C 149 41.45 -11.89 53.35 41.99 -11.53 54.11 41.90 -12.81 51.10 41.28 -12.99 50.06 41.66 -11.55 51.93 42.77 -10.52 51.74 3 0 8.16-999 ?-999 ?-999 ? C1 EDO B 176 mLEU~C 150 42.80 -13.68 51.58 43.21 -13.38 52.45 41.93 -15.88 50.85 41.61 -16.43 49.80 43.14 -14.94 50.90 44.35 -15.63 51.57 3 0 8.45-999 ?-999 ?-999 ? C1 EDO B 176 mARG~C 151 41.22 -16.00 51.97 41.51 -15.45 52.75 39.05 -16.40 51.00 38.47 -17.18 50.25 40.09 -16.88 51.99 39.55 -16.92 53.38 2 0 6.88-999 ?-999 ?-999 ? O1 EDO C 174 mHIS~C 152 38.84 -15.10 50.97 39.44 -14.58 51.57 38.06 -14.74 48.66 37.11 -14.92 47.90 37.82 -14.49 50.13 37.76 -13.00 50.42 3 0 4.22-999 ?-999 ?-999 ? O1 EDO C 174s mASN~C 153 39.35 -14.81 48.29 40.00 -14.67 49.05 39.77 -16.51 46.54 39.93 -16.85 45.35 39.78 -15.05 46.93 41.20 -14.54 46.76 2 0 -3.85-999 ?-999 ?-999 ? C1 EDO B 176s mGLY~C 154 39.58 -17.37 47.53 39.54 -16.95 48.44 40.55 -19.66 47.77 40.51 -20.88 47.58 39.43 -18.80 47.29-999.99-999.99-999.99 1 0 5.58-999 ?-999 ?-999 ? O1 EDO C 174 mVAL.C 155 41.57 -19.06 48.35 41.53 -18.06 48.38 42.08 -20.70 50.07 41.40 -20.19 50.95 42.63 -19.85 48.91 43.76 -18.97 49.41 3 0 -3.66-999 ?-999 ?-999 ? O1 FMT C 180s mGLU.C 156 42.40 -21.99 50.08 43.08 -22.26 49.40 42.51 -22.99 52.37 42.99 -24.04 52.76 41.78 -22.92 51.04 41.63 -24.33 50.45 2 0 -3.75-999 ?-999 ?-999 ? O1 FMT C 180s mVAL.C 157 42.58 -21.85 53.02 42.23 -21.07 52.50 41.98 -22.03 55.32 40.82 -21.71 55.01 43.11 -21.76 54.39 43.70 -20.38 54.69 3 0 6.50-999 ?-999 ?-999 ? C FMT C 180 mGLY~C 158 42.33 -22.60 56.48 43.31 -22.78 56.56 41.89 -22.50 58.89 43.01 -22.01 59.04 41.37 -22.91 57.53-999.99-999.99-999.99 1 0 6.61-999 ?-999 ?-999 ? O2 FMT C 176 mLYS~C 159 41.07 -22.73 59.91 40.23 -23.23 59.70 42.76 -22.75 61.71 43.48 -22.06 62.41 41.44 -22.23 61.23 40.36 -22.54 62.24 2 0 7.68-999 ?-999 ?-999 ? O2 FMT C 176 mLYS~C 160 43.10 -24.00 61.37 42.42 -24.49 60.81 45.61 -23.81 61.25 46.67 -23.80 61.85 44.39 -24.56 61.80 44.51 -26.02 61.38 2 0 5.00-999 ?-999 ?-999 ? O2 FMT C 176 mASP~C 161 45.49 -23.26 60.04 44.62 -23.46 59.59 46.76 -21.16 60.21 47.88 -20.69 60.32 46.56 -22.45 59.47 46.29 -22.18 57.98 2 0 -5.23-999 ?-999 ?-999 ? O2 FMT C 176s mTYR~C 162 45.67 -20.59 60.73 44.81 -21.06 60.53 46.33 -19.65 62.94 47.14 -18.90 63.42 45.75 -19.39 61.52 44.34 -18.80 61.64 3 0 8.78-999 ?-999 ?-999 ? O2 FMT C 176 mLEU~C 163 45.83 -20.67 63.63 45.13 -21.18 63.14 47.64 -21.65 65.07 48.39 -21.41 66.03 46.29 -20.98 64.99 45.27 -21.89 65.65 3 0 9.45-999 ?-999 ?-999 ? O2 FMT C 176 mGLY~C 164 47.94 -22.51 64.11 47.27 -22.52 63.36 48.92 -24.52 65.12 47.79 -24.76 65.61 49.12 -23.37 64.15-999.99-999.99-999.99 1 0 7.89-999 ?-999 ?-999 ? O2 FMT C 176 mALA.C 165 50.01 -25.18 65.44 50.84 -24.76 65.07 49.68 -26.08 67.71 50.13 -25.07 68.21 50.00 -26.41 66.25 51.36 -27.08 66.18 2 0 9.07-999 ?-999 ?-999 ? O2 FMT C 176 mMETC 166 48.91 -26.93 68.38 48.50 -27.67 67.84 49.73 -27.63 70.50 50.06 -28.73 70.03 48.69 -26.77 69.79 47.33 -27.27 70.16 2 0 11.96-999 ?-999 ?-999 ? O2 FMT C 176 mPRO.C 167 50.22 -27.17 71.67 49.86 -26.29 71.95 50.59 -29.05 73.31 50.68 -28.99 74.56 51.22 -27.95 72.43 51.88 -26.86 73.30 3 0 9.64-999 ?-999 ?-999 ? O1 FMT D 183 mTYR.C 168 49.99 -30.04 72.68 49.99 -29.95 71.68 50.45 -31.92 74.19 51.56 -32.15 73.70 49.40 -31.15 73.42 48.66 -32.13 72.50 3 0 10.83-999 ?-999 ?-999 ? O1 FMT D 183 mLYS.C 169 50.09 -32.33 75.40 49.20 -32.00 75.71 50.22 -34.43 76.60 49.01 -34.43 76.74 50.96 -33.17 76.20 51.33 -32.43 77.46 2 0 10.51-999 ?-999 ?-999 ? O1 FMT D 183 mALA.C 170 50.98 -35.47 76.85 51.95 -35.29 76.66 51.62 -37.51 77.93 52.78 -37.21 77.62 50.46 -36.73 77.34 49.80 -37.54 76.21 2 0 13.41-999 ?-999 ?-999 ? O1 FMT D 183 mPRO.C 171 51.31 -38.52 78.76 50.36 -38.56 79.05 52.91 -40.29 78.07 52.23 -40.50 77.07 52.35 -39.48 79.19 51.60 -40.42 80.14 3 0 15.67-999 ?-999 ?-999 ? O1 FMT D 183 mILE.C 172 54.16 -40.72 78.25 54.62 -40.29 79.02 54.44 -43.09 78.04 54.57 -43.26 79.26 54.80 -41.74 77.41 56.38 -41.60 77.43 3 0 18.45-999 ?-999 ?-999 ? O1 FMT D 183 mLEU.C 173 54.02 -44.04 77.21 53.84 -43.72 76.28 55.06 -46.26 77.31 55.82 -46.69 78.19 53.83 -45.42 77.67 52.58 -46.03 77.01 3 0 21.87-999 ?-999 ?-999 ? O1 FMT D 183 mGLU.D -6 50.05 -18.29 97.02 50.53 -18.54 97.86 50.06 -16.84 94.94 50.83 -16.04 95.50 49.33 -17.91 95.76 47.93 -17.37 96.06 2 0 4.58-999 ?-999 ?-999 ? O1 FMT D 181 mASN~D -5 49.76 -16.82 93.63 49.04 -17.47 93.39 49.35 -14.98 92.08 48.63 -15.27 91.15 50.41 -15.95 92.64 51.04 -16.79 91.52 2 0 6.61-999 ?-999 ?-999 ? O2 FMT D 181 mLEU~D -4 49.26 -13.83 92.71 49.92 -13.70 93.45 48.58 -12.18 91.00 47.67 -11.66 90.39 48.30 -12.84 92.35 48.25 -11.78 93.44 3 0 6.62-999 ?-999 ?-999 ? C FMT D 181 mTYR~D -3 49.83 -12.18 90.55 50.49 -12.63 91.16 49.53 -12.31 88.15 48.87 -11.76 87.28 50.18 -11.54 89.28 51.70 -11.51 89.04 3 0 10.08-999 ?-999 ?-999 ? C FMT D 181 mPHE~D -2 49.69 -13.62 88.21 50.29 -13.92 88.95 47.50 -14.44 87.37 46.85 -14.30 86.34 49.03 -14.52 87.29 49.51 -15.94 87.57 3 0 10.27-999 ?-999 ?-999 ? O2 FMT D 183 mGLN~D -1 46.93 -14.52 88.57 47.55 -14.62 89.34 44.99 -13.18 88.04 44.04 -13.21 87.25 45.49 -14.45 88.69 45.00 -14.46 90.13 2 0 10.51-999 ?-999 ?-999 ? C FMT D 181 mGLY~D 0 45.61 -12.05 88.36 46.41 -12.17 88.95 45.28 -10.59 86.36 44.41 -10.11 85.68 45.12 -10.74 87.87-999.99-999.99-999.99 1 0 9.31-999 ?-999 ?-999 ? O1 FMT C 177 mMETD 1 46.44 -10.98 85.86 47.11 -11.26 86.55 45.69 -11.82 83.65 45.16 -11.36 82.66 46.69 -11.00 84.43 48.09 -11.55 84.16 2 0 7.98-999 ?-999 ?-999 ? O1 FMT C 177 mLEU~D 2 45.42 -13.05 84.08 45.87 -13.30 84.94 43.13 -13.38 83.31 42.43 -13.42 82.28 44.53 -13.93 83.30 44.52 -15.34 83.85 3 0 8.32-999 ?-999 ?-999 ? C1 EDO D 176 mTYR~D 3 42.73 -12.86 84.46 43.37 -12.95 85.22 41.32 -11.06 83.60 40.32 -10.93 82.88 41.45 -12.22 84.60 41.31 -11.74 86.06 3 0 8.07-999 ?-999 ?-999 ? O1 FMT C 177 mASP~D 4 42.35 -10.22 83.55 43.10 -10.49 84.16 42.40 -9.41 81.21 41.75 -8.74 80.39 42.38 -9.03 82.71 43.60 -8.17 83.05 2 0 4.30-999 ?-999 ?-999 ? O1 FMT C 177 mLEU~D 5 43.14 -10.46 80.89 43.59 -10.89 81.67 41.96 -11.48 78.96 41.69 -11.41 77.75 43.28 -10.93 79.49 44.36 -12.01 79.36 3 0 -3.85-999 ?-999 ?-999 ? C1 EDO D 176s mTHR~D 6 41.15 -12.06 79.83 41.42 -11.94 80.79 38.73 -12.08 79.85 38.17 -11.31 79.07 39.99 -12.81 79.43 40.03 -14.29 79.89 2 0 5.46-999 ?-999 ?-999 ? O1 EDO D 176 mVAL~D 7 38.30 -12.25 81.09 38.86 -12.88 81.62 37.03 -10.09 81.17 36.01 -9.58 80.67 37.08 -11.56 81.58 37.00 -11.70 83.12 3 0 5.36-999 ?-999 ?-999 ? C FMT D 180 mVAL~D 8 38.08 -9.34 81.46 38.91 -9.83 81.76 38.07 -7.55 79.81 37.17 -6.95 79.21 37.96 -7.90 81.31 38.98 -7.13 82.17 3 0 4.00-999 ?-999 ?-999 ? O2 FMT D 180 mGLN~D 9 39.15 -7.97 79.17 39.75 -8.58 79.69 38.38 -8.23 76.81 38.00 -7.61 75.81 39.36 -7.54 77.80 40.81 -7.74 77.39 2 0 -5.06-999 ?-999 ?-999 ? O1 FMT C 177s mPHE~D 10 37.97 -9.47 77.06 38.41 -9.91 77.84 35.62 -9.32 76.36 34.89 -9.12 75.40 36.94 -10.09 76.22 36.69 -11.56 76.58 3 0 -5.74-999 ?-999 ?-999 ? O1 EDO D 176s mSER~D 11 35.34 -8.84 77.57 36.00 -9.03 78.29 34.19 -6.78 77.00 33.18 -6.39 76.40 34.14 -8.09 77.77 33.91 -7.85 79.28 2 0 5.77-999 ?-999 ?-999 ? C FMT D 180 mLYS~D 12 35.34 -6.11 77.04 36.03 -6.54 77.63 35.37 -5.15 74.82 34.65 -4.42 74.16 35.59 -4.88 76.30 37.02 -4.35 76.50 2 0 7.36-999 ?-999 ?-999 ? O2 FMT D 180 mMETD 13 35.93 -6.22 74.33 36.44 -6.78 74.99 34.42 -6.84 72.44 34.09 -6.53 71.26 35.80 -6.54 72.91 36.76 -7.64 72.48 2 0 8.21-999 ?-999 ?-999 ? O1 EDO D 176 mLEU~D 14 33.60 -7.47 73.31 34.03 -7.70 74.18 31.33 -6.56 73.07 30.42 -6.42 72.27 32.22 -7.80 73.02 31.67 -8.90 73.94 3 0 10.68-999 ?-999 ?-999 ? C FMT D 180 mLYS~D 15 31.61 -5.65 74.00 32.28 -5.92 74.69 31.34 -3.59 72.69 30.49 -2.93 72.10 30.97 -4.36 73.96 31.25 -3.53 75.25 2 0 10.49-999 ?-999 ?-999 ? O2 FMT D 180 mASN~D 16 32.58 -3.69 72.21 33.21 -4.23 72.76 32.15 -3.67 69.80 31.72 -2.95 68.89 32.94 -3.07 70.98 34.44 -3.25 70.73 2 0 12.91-999 ?-999 ?-999 ? O2 EDO D 176 mLEU~D 17 31.99 -5.00 69.80 32.43 -5.46 70.57 29.78 -5.19 68.74 29.19 -4.92 67.69 31.21 -5.69 68.76 31.24 -7.19 69.04 3 0 13.89-999 ?-999 ?-999 ? O1 EDO D 176 mASN~D 18 29.20 -5.08 69.93 29.75 -5.41 70.69 27.76 -3.13 69.46 26.82 -2.84 68.74 27.87 -4.52 70.09 27.53 -4.45 71.58 2 0 15.13-999 ?-999 ?-999 ? C FMT D 180 mALA~D 19 28.76 -2.28 69.70 29.48 -2.66 70.28 28.91 -0.86 67.63 28.29 -0.04 66.98 28.78 -0.90 69.15 29.91 -0.08 69.80 2 0 15.56-999 ?-999 ?-999 ? O1 FMT D 182 mILE~D 20 29.76 -1.74 67.10 30.32 -2.21 67.79 28.53 -2.27 65.03 28.28 -1.75 63.94 29.88 -2.00 65.68 30.87 -3.13 65.45 3 0 12.04-999 ?-999 ?-999 ? O1 FMT D 182 mPHE~D 21 27.63 -2.98 65.73 27.94 -3.32 66.62 25.44 -1.98 65.18 24.57 -1.87 64.33 26.30 -3.21 65.18 25.61 -4.43 65.80 3 0 13.37-999 ?-999 ?-999 ? O1 FMT D 182 mASP~D 22 25.67 -1.01 66.08 26.31 -1.23 66.82 25.32 0.91 64.57 24.45 1.46 63.93 24.99 0.27 65.91 25.28 1.29 67.04 2 0 14.35-999 ?-999 ?-999 ? O1 FMT D 182 mLYS~D 23 26.57 0.83 64.13 27.21 0.38 64.75 26.33 0.57 61.69 25.85 1.13 60.73 26.95 1.36 62.82 28.45 1.42 62.68 2 0 10.79-999 ?-999 ?-999 ? O1 FMT D 182 mALA~D 24 26.35 -0.74 61.81 26.94 -1.08 62.54 24.05 -1.14 60.77 23.51 -1.08 59.67 25.53 -1.56 60.88 25.63 -3.05 61.24 2 0 10.40-999 ?-999 ?-999 ? O1 FMT D 182 mGLU~D 25 23.41 -0.90 61.89 23.94 -1.06 62.72 21.85 0.88 61.11 20.85 1.08 60.42 22.01 -0.45 61.85 21.43 -0.32 63.25 2 0 13.71-999 ?-999 ?-999 ? O1 FMT D 182 mALA~D 26 22.83 1.77 61.27 23.62 1.45 61.78 22.87 2.99 59.22 22.17 3.63 58.43 22.71 3.12 60.72 23.75 4.01 61.31 2 0 12.55-999 ?-999 ?-999 ? O2 FMT D 182 mPHE~D 27 23.84 2.19 58.81 24.40 1.81 59.55 22.83 1.28 56.79 22.44 1.62 55.68 24.07 1.92 57.41 25.25 0.95 57.28 3 0 9.73-999 ?-999 ?-999 ? O2 FMT D 182 mALA~D 28 22.30 0.26 57.44 22.72 0.04 58.31 20.00 0.54 56.65 19.33 0.51 55.62 21.16 -0.45 56.85 20.73 -1.61 57.73 2 0 10.55-999 ?-999 ?-999 ? O2 EDO D 175 mGLU~D 29 19.76 1.40 57.63 20.37 1.32 58.43 18.94 3.32 56.37 18.09 3.53 55.51 18.70 2.38 57.52 18.47 3.14 58.83 2 0 13.69-999 ?-999 ?-999 ? O2 EDO D 175 mLEU~D 30 20.13 3.89 56.32 20.77 3.57 57.02 20.43 4.32 53.88 19.85 4.93 52.99 20.46 4.89 55.31 21.82 5.50 55.63 3 0 12.44-999 ?-999 ?-999 ? O1 EDO D 175 mLYS~D 31 21.02 3.14 53.67 21.42 2.74 54.49 19.94 1.57 51.98 19.94 0.93 50.90 21.09 2.50 52.35 22.44 1.77 52.23 2 0 9.63-999 ?-999 ?-999 ? O1 EDO D 175 mLYS~D 32 18.93 1.49 52.84 19.04 2.03 53.67 18.10 -0.82 52.41 17.48 -1.48 51.58 17.77 0.68 52.57 16.98 1.22 51.34 2 0 11.48-999 ?-999 ?-999 ? O2 EDO D 175 mVAL.D 33 19.04 -1.32 53.22 19.44 -0.63 53.82 18.81 -3.43 54.47 18.87 -2.88 55.58 19.44 -2.75 53.25 20.99 -2.88 53.28 3 0 9.33-999 ?-999 ?-999 ? O2 EDO D 175 mASP~D 34 18.16 -4.58 54.29 18.13 -4.90 53.34 18.69 -5.86 56.22 19.67 -6.35 55.66 17.54 -5.26 55.45 16.52 -6.37 55.06 2 0 9.45-999 ?-999 ?-999 ? O1 FMT A 178 mMETD 35 18.59 -5.75 57.53 17.75 -5.31 57.84 19.90 -7.74 58.15 21.01 -8.26 58.31 19.66 -6.26 58.41 19.26 -5.98 59.87 2 0 9.41-999 ?-999 ?-999 ? O1 FMT A 178 mASP~D 36 18.85 -8.44 57.75 18.01 -7.92 57.63 19.99 -10.19 56.39 20.67 -11.21 56.44 18.97 -9.88 57.51 17.57 -10.45 57.21 2 0 7.08-999 ?-999 ?-999 ? O1 FMT A 178 mVAL~D 37 20.10 -9.32 55.38 19.45 -8.57 55.42 22.50 -9.45 54.93 23.37 -10.26 54.56 21.12 -9.49 54.32 21.00 -8.38 53.18 3 0 -4.07-999 ?-999 ?-999 ? O1 FMT A 178s mLEU~D 38 22.73 -8.50 55.84 21.94 -7.92 56.05 24.38 -9.53 57.38 25.46 -10.11 57.35 24.06 -8.35 56.45 24.15 -7.06 57.23 3 0 6.30-999 ?-999 ?-999 ? O1 FMT A 178 mLEU~D 39 23.40 -9.92 58.18 22.54 -9.40 58.14 23.94 -12.34 58.35 24.63 -13.20 58.93 23.62 -11.03 59.05 22.41 -11.24 59.91 3 0 7.31-999 ?-999 ?-999 ? O1 FMT A 178 mASN~D 40 23.39 -12.52 57.15 22.82 -11.76 56.84 24.77 -13.63 55.43 25.09 -14.54 54.65 23.60 -13.74 56.37 22.31 -14.10 55.66 2 0 4.68-999 ?-999 ?-999 ? O1 FMT A 178 mSER.D 41 25.48 -12.54 55.56 25.17 -11.93 56.28 27.89 -13.01 55.18 27.99 -13.34 56.37 26.63 -12.32 54.66 26.86 -10.84 54.44 2 0 -3.46-999 ?-999 ?-999 ? O1 EDO D 178s mARG.D 42 28.86 -13.23 54.26 28.70 -12.82 53.37 31.20 -13.58 53.66 30.98 -12.93 52.63 30.04 -14.02 54.55 29.79 -15.52 54.32 2 0 -3.97-999 ?-999 ?-999 ? O1 EDO D 178s mLEU.D 43 32.41 -13.99 54.00 32.44 -14.54 54.84 33.94 -14.69 52.13 34.72 -14.43 51.21 33.57 -13.63 53.16 34.79 -13.29 54.04 3 0 -4.76-999 ?-999 ?-999 ? O2 EDO C 174s mALA.D 44 33.47 -15.92 52.27 32.99 -16.09 53.13 32.44 -17.85 51.28 31.74 -17.95 52.31 33.63 -16.91 51.24 34.93 -17.72 51.47 2 0 -3.38-999 ?-999 ?-999 ? O2 EDO C 174s mALA.D 45 32.24 -18.59 50.19 32.97 -18.51 49.50 30.90 -20.50 51.13 29.80 -20.92 51.44 31.01 -19.43 50.05 30.94 -20.09 48.70 2 0 4.54-999 ?-999 ?-999 ? O2 EDO C 174 mASP.D 46 32.03 -20.99 51.63 32.87 -20.65 51.22 32.53 -21.49 54.03 32.94 -22.31 54.87 31.99 -21.96 52.71 32.72 -23.21 52.29 2 0 4.47-999 ?-999 ?-999 ? C2 EDO D 179 mGLN.D 47 32.56 -20.17 54.24 32.29 -19.61 53.45 31.68 -19.21 56.23 30.75 -18.72 55.59 32.94 -19.64 55.54 33.93 -18.46 55.44 2 0 5.16-999 ?-999 ?-999 ? C1 EDO D 179 mPHE.D 48 31.64 -19.39 57.54 32.46 -19.79 57.94 30.14 -17.56 58.19 31.05 -16.70 58.11 30.48 -19.03 58.31 30.69 -19.35 59.80 3 0 -3.74-999 ?-999 ?-999 ? CL CL D 174s mASN~D 49 28.84 -17.29 58.26 28.28 -18.10 58.44 28.33 -15.10 59.39 28.84 -15.49 60.45 28.27 -15.98 58.12 26.84 -16.09 57.54 2 0 -4.23-999 ?-999 ?-999 ? CL CL D 174s mLEU~D 50 27.91 -13.85 59.23 27.47 -13.65 58.36 27.43 -13.32 61.58 28.01 -13.17 62.65 28.09 -12.88 60.27 27.55 -11.51 59.82 3 0 7.54-999 ?-999 ?-999 ? CL CL D 174 mILE~D 51 26.22 -13.86 61.50 25.85 -13.92 60.57 26.40 -15.32 63.40 26.61 -15.22 64.60 25.52 -14.34 62.69 24.22 -15.07 62.33 3 0 7.43-999 ?-999 ?-999 ? CL CL D 174 mARG~D 52 26.93 -16.28 62.66 26.68 -16.26 61.69 29.12 -16.72 63.85 29.60 -17.23 64.89 27.83 -17.27 63.28 28.06 -18.45 62.34 2 0 5.98-999 ?-999 ?-999 ? CL CL D 174 mGLN~D 53 29.72 -15.76 63.18 29.30 -15.51 62.31 30.66 -14.55 65.09 31.49 -14.70 65.99 30.91 -15.14 63.71 31.43 -14.07 62.76 2 0 8.49-999 ?-999 ?-999 ? CL CL D 174 mVAL~D 54 29.49 -13.94 65.26 28.92 -13.93 64.45 28.84 -14.42 67.59 29.35 -14.31 68.70 29.10 -13.35 66.54 27.91 -12.42 66.37 3 0 11.01-999 ?-999 ?-999 ? CL CL D 174 mGLN~D 55 28.11 -15.48 67.24 27.73 -15.44 66.31 29.24 -17.22 68.59 29.44 -17.54 69.75 27.91 -16.60 68.14 27.03 -17.67 67.46 2 0 10.71-999 ?-999 ?-999 ? CL CL D 174 mILE~D 56 30.16 -17.41 67.65 29.89 -17.09 66.75 32.31 -17.14 68.87 32.97 -17.62 69.82 31.44 -18.05 67.99 32.21 -18.41 66.73 3 0 11.12-999 ?-999 ?-999 ? CL CL D 174 mALA~D 57 32.32 -15.84 68.57 31.86 -15.61 67.72 32.43 -14.97 70.89 33.16 -15.02 71.88 32.99 -14.87 69.47 32.86 -13.46 68.93 2 0 11.81-999 ?-999 ?-999 ? O1 EDO D 176 mCYH~D 58 31.13 -14.95 71.00 30.64 -14.91 70.13 30.91 -16.28 73.06 31.35 -16.27 74.22 30.52 -15.01 72.32 29.01 -14.93 72.18 2 0 13.04-999 ?-999 ?-999 ? O1 EDO D 176 mASP~D 59 30.73 -17.42 72.41 30.32 -17.33 71.50 32.61 -18.80 73.33 33.01 -19.43 74.31 31.11 -18.68 73.06 30.68 -19.86 72.21 2 0 13.39-999 ?-999 ?-999 ? C1 EDO D 177 mTHR~D 60 33.44 -18.26 72.46 33.00 -17.81 71.67 35.19 -17.69 74.00 35.95 -18.24 74.81 34.87 -18.34 72.68 35.68 -17.69 71.57 2 0 11.06-999 ?-999 ?-999 ? O1 EDO D 176 mALA~D 61 34.60 -16.54 74.25 34.03 -16.23 73.49 34.18 -16.57 76.76 34.83 -16.78 77.79 34.81 -15.83 75.55 34.26 -14.44 75.44 2 0 9.27-999 ?-999 ?-999 ? O1 EDO D 176 mLYS~D 62 32.93 -17.03 76.60 32.56 -16.90 75.68 32.80 -18.98 78.04 33.15 -19.21 79.22 32.18 -17.66 77.65 30.73 -17.87 77.20 2 0 9.09-999 ?-999 ?-999 ? C1 EDO D 177 mVAL~D 63 32.96 -19.84 77.06 32.69 -19.50 76.15 34.97 -21.10 77.65 35.46 -21.89 78.47 33.47 -21.16 77.30 33.20 -22.07 76.07 3 0 10.59-999 ?-999 ?-999 ? C1 EDO D 177 mGLY~D 64 35.71 -20.19 77.03 35.22 -19.63 76.36 37.36 -19.77 78.83 38.17 -20.43 79.51 37.13 -20.06 77.36-999.99-999.99-999.99 1 0 11.03-999 ?-999 ?-999 ? O1 EDO D 176 mVAL~D 65 36.61 -18.81 79.36 36.00 -18.35 78.71 36.22 -19.65 81.63 36.85 -19.98 82.63 36.69 -18.48 80.76 35.94 -17.18 81.08 3 0 9.30-999 ?-999 ?-999 ? C1 EDO D 177 mALA~D 66 35.09 -20.26 81.28 34.61 -19.86 80.49 35.70 -22.51 82.09 35.88 -23.11 83.16 34.62 -21.41 82.00 33.33 -21.96 81.36 2 0 7.93-999 ?-999 ?-999 ? C1 EDO D 177 mARG~D 67 36.38 -22.82 80.99 36.10 -22.29 80.18 38.61 -23.47 81.90 39.10 -24.29 82.71 37.43 -23.85 81.01 37.99 -24.14 79.64 2 0 11.55-999 ?-999 ?-999 ? O2 EDO D 177 mLEU~D 68 39.06 -22.22 81.76 38.54 -21.67 81.10 40.02 -21.83 84.03 40.93 -22.16 84.76 40.22 -21.75 82.51 40.60 -20.33 82.10 3 0 11.54-999 ?-999 ?-999 ? C FMT D 183 mTHR~D 69 38.78 -21.63 84.46 38.10 -21.57 83.73 37.83 -22.82 86.36 37.33 -22.89 87.48 38.43 -21.50 85.85 37.37 -20.39 86.05 2 0 8.82-999 ?-999 ?-999 ? O2 EDO D 177 mGLY.D 70 37.84 -23.85 85.53 38.26 -23.67 84.64 35.77 -25.13 86.22 35.32 -25.84 87.09 37.27 -25.14 85.93-999.99-999.99-999.99 1 0 10.18-999 ?-999 ?-999 ? O2 EDO D 177 mGLN.D 71 34.99 -24.33 85.49 35.49 -23.84 84.78 32.76 -24.48 84.45 31.66 -23.92 84.24 33.56 -24.20 85.72 33.24 -22.78 86.23 2 0 -7.55-999 ?-999 ?-999 ? C2 EDO D 177s mLEU.D 72 33.27 -25.39 83.63 34.14 -25.80 83.93 31.17 -26.29 82.63 30.27 -26.12 81.81 32.60 -25.73 82.38 33.50 -26.65 81.54 3 0 9.78-999 ?-999 ?-999 ? C2 EDO D 177 mGLU.D 73 30.94 -26.88 83.79 31.76 -26.97 84.36 28.59 -26.17 84.36 27.40 -26.27 84.02 29.59 -27.33 84.17 29.63 -28.23 85.43 2 0 9.94-999 ?-999 ?-999 ? C2 EDO D 177 mTHR.D 74 29.09 -25.06 84.91 30.09 -25.07 85.01 27.91 -23.05 84.10 27.02 -22.17 84.20 28.24 -23.94 85.31 28.89 -23.11 86.48 2 0 6.52-999 ?-999 ?-999 ? C2 EDO D 177 mALA.D 75 28.58 -23.28 82.97 29.22 -24.05 83.01 26.95 -22.62 81.25 26.46 -23.76 81.01 28.40 -22.46 81.77 29.44 -22.81 80.66 2 0 6.83-999 ?-999 ?-999 ? C1 EDO D 177 mPRO.D 76 26.23 -21.47 81.11 26.65 -20.63 81.46 25.08 -21.93 78.99 25.97 -21.38 78.30 24.91 -21.54 80.47 24.36 -20.09 80.60 3 0 8.36-999 ?-999 ?-999 ? C1 EDO D 177 mLYS.D 77 24.27 -22.88 78.52 23.69 -23.30 79.21 23.44 -22.21 76.34 22.37 -21.80 76.79 24.27 -23.25 77.10 23.72 -24.67 76.86 2 0 11.97-999 ?-999 ?-999 ? C1 EDO D 177 mHIS.D 78 23.99 -21.74 75.22 24.95 -22.01 75.09 23.09 -21.89 73.04 24.09 -22.44 72.54 23.27 -20.92 74.25 24.10 -19.68 73.82 3 0 13.89-999 ?-999 ?-999 ? C1 EDO D 177 mASP.D 79 21.85 -22.15 72.63 21.14 -21.90 73.28 21.87 -21.67 70.24 21.78 -20.47 70.56 21.59 -22.75 71.29 20.14 -23.26 71.17 2 0 14.54-999 ?-999 ?-999 ? CL CL D 174 mASP.D 80 22.22 -22.07 69.02 22.22 -23.06 68.89 21.34 -20.75 67.13 21.42 -20.67 65.92 22.56 -21.11 67.97 23.71 -21.64 67.08 2 0 10.89-999 ?-999 ?-999 ? CL CL D 174 mSER.D 81 20.23 -20.49 67.79 20.34 -20.47 68.78 18.72 -18.79 66.76 17.71 -18.50 66.13 18.96 -20.25 67.13 17.85 -20.68 68.06 2 0 12.05-999 ?-999 ?-999 ? CL CL D 174 mGLU.D 82 19.57 -17.87 67.19 20.34 -18.22 67.72 19.28 -16.20 65.35 20.13 -16.69 64.58 19.34 -16.45 66.87 20.45 -15.56 67.45 2 0 12.13-999 ?-999 ?-999 ? CL CL D 174 mTHR.D 83 18.31 -15.40 64.92 17.66 -15.11 65.62 18.15 -13.51 63.29 18.24 -13.05 62.14 18.25 -15.02 63.50 17.07 -15.69 62.81 2 0 11.35-999 ?-999 ?-999 ? CL CL D 174 mTHR~D 84 17.97 -12.75 64.38 17.97 -13.28 65.23 18.89 -10.57 65.13 19.53 -11.13 66.03 17.80 -11.29 64.32 16.45 -10.81 64.89 2 0 13.27-999 ?-999 ?-999 ? O1 FMT A 178 mLEU~D 85 19.11 -9.31 64.79 18.55 -8.97 64.03 19.72 -8.40 67.00 20.58 -8.48 67.89 20.10 -8.53 65.51 20.25 -7.17 64.85 3 0 14.31-999 ?-999 ?-999 ? O1 FMT A 178 mALA~D 86 18.43 -8.23 67.28 17.82 -8.21 66.48 18.43 -9.32 69.46 18.92 -9.20 70.57 18.00 -8.10 68.66 16.46 -7.90 68.76 2 0 17.83-999 ?-999 ?-999 ? O1 FMT A 178 mGLU~D 87 18.24 -10.51 68.89 17.82 -10.48 67.98 20.15 -11.85 69.75 20.60 -12.29 70.79 18.62 -11.73 69.56 18.08 -12.94 68.80 2 0 16.39-999 ?-999 ?-999 ? CL CL D 174 mLEU~D 88 20.94 -11.40 68.77 20.45 -11.05 67.97 22.82 -10.45 70.01 23.69 -10.78 70.81 22.39 -11.42 68.90 23.06 -11.06 67.60 3 0 14.53-999 ?-999 ?-999 ? CL CL D 174 mARG~D 89 22.17 -9.30 70.11 21.44 -9.13 69.44 22.22 -9.00 72.52 22.94 -8.77 73.49 22.54 -8.39 71.17 21.84 -7.06 71.05 2 0 17.01-999 ?-999 ?-999 ? C FMT D 180 mGLN~D 90 21.13 -9.76 72.61 20.60 -9.84 71.77 21.84 -11.43 74.23 22.22 -11.62 75.38 20.78 -10.41 73.89 19.43 -11.13 73.82 2 0 15.90-999 ?-999 ?-999 ? O1 EDO D 177 mARG~D 91 22.32 -12.11 73.21 21.90 -11.92 72.33 24.70 -12.48 74.01 25.29 -13.03 74.95 23.40 -13.08 73.44 23.71 -13.83 72.18 2 0 14.34-999 ?-999 ?-999 ? O1 EDO D 177 mILE~D 92 25.14 -11.36 73.41 24.62 -11.09 72.60 26.04 -10.18 75.36 26.93 -10.38 76.19 26.28 -10.61 73.91 26.61 -9.39 73.02 3 0 12.84-999 ?-999 ?-999 ? C FMT D 180 mALA~D 93 24.86 -9.63 75.65 24.24 -9.60 74.87 24.56 -10.28 78.04 25.03 -10.14 79.18 24.50 -9.14 77.01 23.12 -8.51 77.00 2 0 11.58-999 ?-999 ?-999 ? O1 FMT D 180 mSER~D 94 24.10 -11.44 77.61 23.74 -11.44 76.67 25.53 -13.05 78.75 25.83 -13.38 79.89 24.12 -12.60 78.44 23.33 -13.71 77.75 2 0 9.86-999 ?-999 ?-999 ? O1 EDO D 177 mVAL~D 95 26.42 -13.09 77.76 26.04 -12.90 76.86 28.49 -12.34 78.93 29.14 -12.69 79.89 27.84 -13.39 78.01 28.65 -13.58 76.71 3 0 8.82-999 ?-999 ?-999 ? O1 EDO D 177 mLEU~D 96 28.30 -11.06 78.65 27.78 -10.89 77.82 28.38 -10.20 80.99 29.19 -10.09 81.93 28.83 -10.01 79.55 28.42 -8.62 79.03 3 0 6.99-999 ?-999 ?-999 ? O1 FMT D 180 mTHR~D 97 27.11 -10.52 81.20 26.53 -10.56 80.39 27.31 -12.02 83.17 27.58 -12.03 84.35 26.65 -10.79 82.54 25.10 -11.04 82.57 2 0 6.85-999 ?-999 ?-999 ? O1 EDO D 177 mTYR~D 98 27.48 -13.08 82.39 27.08 -12.97 81.48 29.57 -13.88 83.29 29.98 -14.29 84.36 28.17 -14.27 82.81 28.22 -15.30 81.66 3 0 -4.02-999 ?-999 ?-999 ? O1 EDO D 177s mLEU~D 99 30.28 -13.07 82.51 29.79 -12.69 81.73 31.82 -11.88 84.03 32.84 -11.88 84.69 31.68 -12.77 82.80 32.39 -12.12 81.59 3 0 5.57-999 ?-999 ?-999 ? O1 EDO D 177 mGLU~D 100 30.76 -11.13 84.34 30.00 -11.20 83.69 30.77 -11.10 86.81 31.23 -10.63 87.82 30.74 -10.30 85.52 29.51 -9.40 85.50 2 0 3.87-999 ?-999 ?-999 ? O1 FMT D 180 mGLY~D 101 30.29 -12.32 86.76 29.92 -12.57 85.87 31.62 -13.74 88.40 31.67 -14.37 89.44 30.29 -13.20 87.91-999.99-999.99-999.99 1 0 -3.50-999 ?-999 ?-999 ? O1 EDO D 177s mPHE~D 102 32.70 -13.52 87.66 32.55 -12.96 86.85 34.83 -13.11 88.86 34.64 -11.90 88.78 33.98 -14.09 88.06 34.74 -14.54 86.82 3 0 4.59-999 ?-999 ?-999 ? O2 EDO D 177 mSER~D 103 35.80 -13.64 89.58 35.74 -14.64 89.66 38.25 -13.39 89.84 38.40 -14.46 89.28 36.87 -12.84 90.19 36.70 -12.84 91.71 2 0 7.83-999 ?-999 ?-999 ? O2 EDO D 177 mGLU~D 104 39.29 -12.65 90.22 39.04 -11.79 90.68 40.92 -14.43 90.64 41.64 -15.25 90.10 40.66 -13.08 89.97 41.66 -12.06 90.49 2 0 10.70-999 ?-999 ?-999 ? O1 FMT D 180 mALA~D 105 40.33 -14.65 91.80 39.72 -13.92 92.10 40.12 -17.11 91.76 40.67 -18.19 91.95 40.59 -15.88 92.54 39.94 -15.82 93.96 2 0 9.84-999 ?-999 ?-999 ? O1 FMT D 181 mASP~D 106 39.14 -16.95 90.86 38.77 -16.02 90.83 39.76 -18.58 89.10 39.65 -19.68 88.56 38.67 -18.05 90.01 37.46 -17.62 89.17 2 0 7.99-999 ?-999 ?-999 ? O2 EDO D 177 mPHE~D 107 40.82 -17.78 88.92 40.77 -16.91 89.41 43.15 -18.74 88.82 44.19 -18.99 88.18 41.94 -18.15 88.08 42.36 -16.94 87.22 3 0 11.04-999 ?-999 ?-999 ? O2 EDO D 177 mALA~D 108 42.99 -19.03 90.11 42.05 -18.89 90.44 44.83 -20.68 90.37 46.08 -20.65 90.34 44.08 -19.49 90.96 43.56 -19.81 92.38 2 0 9.95-999 ?-999 ?-999 ? O1 FMT D 181 mASN.D 109 44.12 -21.67 89.83 43.13 -21.53 89.85 44.79 -22.91 87.74 45.12 -23.95 87.17 44.78 -22.86 89.26 44.14 -24.14 89.81 2 0 9.66-999 ?-999 ?-999 ? C FMT D 183 mALA.D 110 44.50 -21.78 87.10 44.38 -20.98 87.68 45.67 -22.14 84.95 45.60 -22.64 83.82 44.38 -21.76 85.67 43.87 -20.41 85.19 2 0 8.13-999 ?-999 ?-999 ? C FMT D 183 mALA.D 111 46.83 -21.94 85.57 46.74 -21.56 86.49 48.31 -23.74 84.68 48.82 -24.12 83.63 48.12 -22.27 84.93 49.33 -21.77 85.75 2 0 -4.49-999 ?-999 ?-999 ? C FMT D 183s mTHR.D 112 47.90 -24.57 85.64 47.41 -24.11 86.39 46.89 -26.86 85.29 46.99 -28.09 85.10 48.14 -26.01 85.60 48.71 -26.51 86.95 2 0 5.20-999 ?-999 ?-999 ? C FMT D 183 mILE.D 113 45.71 -26.24 85.28 45.72 -25.28 85.55 44.72 -27.58 83.50 45.35 -26.98 82.63 44.51 -26.98 84.88 43.26 -26.08 84.89 3 0 8.17-999 ?-999 ?-999 ? C FMT D 183 mGLN^D 114 44.23 -28.80 83.32 43.68 -29.15 84.08 43.19 -29.54 81.31 42.14 -30.00 81.76 44.47 -29.54 82.13 44.89 -30.95 82.44 2 0 9.16-999 ?-999 ?-999 ? O1 FMT D 183 mILE^D 115 43.31 -29.03 80.10 44.24 -28.78 79.84 42.28 -29.92 78.18 43.29 -30.04 77.48 42.16 -28.84 79.22 42.12 -27.38 78.68 3 0 10.87-999 ?-999 ?-999 ? O1 FMT D 183 mSER.D 116 41.25 -30.74 78.14 40.50 -30.49 78.75 39.80 -32.02 76.70 38.87 -31.27 77.06 41.20 -31.91 77.29 41.52 -33.16 78.08 2 0 13.72-999 ?-999 ?-999 ? O1 FMT D 183 mGLN.D 117 39.68 -32.91 75.74 40.54 -33.34 75.48 38.28 -34.72 75.19 39.28 -35.41 75.43 38.39 -33.23 75.14 38.32 -32.76 73.68 2 0 17.29-999 ?-999 ?-999 ? O1 FMT D 183 mPRO.D 118 37.08 -35.25 75.01 36.32 -34.59 75.02 37.56 -37.16 73.47 38.19 -38.21 73.43 36.93 -36.69 74.82 35.41 -36.90 74.89 3 0 20.50-999 ?-999 ?-999 ? O1 FMT D 183 mARG.D 119 37.41 -36.34 72.42 36.77 -35.59 72.60 39.63 -36.89 71.34 40.18 -37.86 70.75 38.13 -36.54 71.13 38.01 -35.27 70.24 2 0 17.73-999 ?-999 ?-999 ? O2 FMT C 176 mTRP.D 120 40.26 -36.14 72.25 39.63 -35.64 72.85 42.42 -37.29 72.93 43.62 -37.50 72.71 41.72 -36.06 72.37 42.07 -34.81 73.17 3 0 17.19-999 ?-999 ?-999 ? O2 FMT C 176 mGLN.D 121 41.68 -38.12 73.65 40.74 -37.80 73.78 43.35 -39.21 75.17 44.33 -39.98 75.16 42.21 -39.39 74.18 42.68 -40.36 73.07 2 0 19.42-999 ?-999 ?-999 ? O1 FMT D 183 mGLY.D 122 43.22 -38.22 76.05 42.48 -37.58 75.85 45.22 -37.07 77.07 45.92 -36.75 78.05 44.13 -38.12 77.20-999.99-999.99-999.99 1 0 16.54-999 ?-999 ?-999 ? O1 FMT D 183 mLYS.D 123 45.37 -36.52 75.87 44.82 -36.92 75.14 45.60 -34.13 76.08 44.39 -33.99 75.93 46.29 -35.42 75.68 46.80 -35.37 74.24 2 0 13.82-999 ?-999 ?-999 ? O1 FMT D 183 mTYR.D 124 46.38 -33.18 76.58 47.36 -33.38 76.52 46.72 -30.79 76.84 47.87 -30.98 76.39 45.81 -31.96 77.15 45.64 -32.11 78.67 3 0 10.72-999 ?-999 ?-999 ? O1 FMT D 183 mLEU^D 125 46.18 -29.60 77.03 45.18 -29.64 77.13 46.67 -27.79 78.51 45.63 -28.02 79.12 46.90 -28.34 77.11 46.33 -27.31 76.13 3 0 7.66-999 ?-999 ?-999 ? O1 FMT D 183 mTHR^D 126 47.64 -27.05 79.03 48.49 -27.04 78.50 46.49 -25.15 80.04 46.36 -24.67 78.90 47.42 -26.34 80.28 48.72 -25.75 80.86 2 0 -4.96-999 ?-999 ?-999 ? O1 FMT D 183s mGLY~D 127 45.84 -24.68 81.09 45.97 -25.18 81.94 45.73 -22.27 80.42 45.20 -21.56 79.53 44.99 -23.49 80.96-999.99-999.99-999.99 1 0 6.69-999 ?-999 ?-999 ? O1 FMT D 183 mTYR~D 128 46.96 -22.07 80.87 47.24 -22.73 81.57 48.08 -21.05 78.86 47.93 -20.05 78.13 47.82 -20.97 80.39 49.16 -20.99 81.14 3 0 4.93-999 ?-999 ?-999 ? O1 FMT D 183 mGLU~D 129 48.48 -22.22 78.37 48.65 -22.91 79.07 47.37 -22.23 76.15 47.36 -21.63 75.04 48.66 -22.42 76.93 49.17 -23.86 76.64 2 0 5.43-999 ?-999 ?-999 ? O1 FMT D 183 mPHE~D 130 46.29 -22.77 76.69 46.44 -23.25 77.56 44.60 -21.18 75.90 44.15 -20.75 74.85 45.01 -22.65 76.04 43.97 -23.44 76.81 3 0 8.51-999 ?-999 ?-999 ? O1 FMT D 183 mALA~D 131 44.79 -20.39 76.94 45.18 -20.83 77.75 45.24 -18.27 75.74 44.66 -17.57 74.90 44.44 -18.98 76.85 44.71 -18.31 78.17 2 0 6.99-999 ?-999 ?-999 ? O2 EDO C 175 mILE~D 132 46.56 -18.45 75.77 46.84 -19.14 76.45 47.38 -18.18 73.43 47.38 -17.35 72.50 47.51 -17.73 74.89 48.96 -17.83 75.40 3 0 -4.01-999 ?-999 ?-999 ? O2 EDO C 175s mGLU~D 133 47.27 -19.49 73.23 47.08 -20.03 74.06 46.10 -20.42 71.21 46.10 -20.68 70.00 47.42 -20.07 71.90 48.32 -21.31 71.97 2 0 5.28-999 ?-999 ?-999 ? O2 EDO C 175 mHIS~D 134 44.99 -20.44 71.98 45.12 -20.18 72.93 42.58 -19.79 71.66 42.12 -19.17 70.67 43.69 -20.83 71.43 43.29 -22.17 72.01 3 0 7.17-999 ?-999 ?-999 ? O2 EDO C 175 mALA~D 135 42.24 -19.51 72.92 42.81 -19.96 73.62 41.37 -17.18 72.74 40.54 -16.59 71.99 41.11 -18.60 73.22 40.73 -18.62 74.70 2 0 7.51-999 ?-999 ?-999 ? O2 EDO C 175 mILE~D 136 42.52 -16.63 73.10 43.13 -17.21 73.64 42.80 -15.10 71.16 42.03 -14.27 70.65 42.81 -15.26 72.71 44.05 -14.66 73.42 3 0 -4.74-999 ?-999 ?-999 ? O2 EDO C 175s mPRO~D 137 43.62 -15.87 70.40 44.23 -16.48 70.91 42.22 -15.96 68.31 41.90 -15.30 67.35 43.59 -15.76 68.93 44.55 -16.86 68.45 3 0 5.15-999 ?-999 ?-999 ? O2 EDO C 175 mASN~D 138 41.43 -16.88 68.87 41.81 -17.35 69.66 39.15 -16.03 68.56 38.32 -15.73 67.70 40.12 -17.16 68.34 39.54 -18.45 68.96 2 0 8.63-999 ?-999 ?-999 ? O2 EDO C 175 mLEU~D 139 39.22 -15.40 69.73 39.93 -15.72 70.35 38.51 -13.20 69.02 37.55 -12.72 68.42 38.28 -14.31 70.02 38.46 -13.80 71.46 3 0 7.51-999 ?-999 ?-999 ? O1 EDO D 176 mTYR~D 140 39.78 -12.83 68.79 40.48 -13.30 69.32 39.81 -12.18 66.37 39.46 -11.34 65.56 40.07 -11.79 67.84 41.50 -11.23 68.06 3 0 -7.71-999 ?-999 ?-999 ? O1 EDO D 176s mPHE~D 141 40.10 -13.42 66.00 40.57 -13.96 66.69 38.25 -13.69 64.37 37.90 -13.18 63.31 39.74 -13.93 64.68 40.08 -15.42 64.56 3 0 10.81-999 ?-999 ?-999 ? O2 EDO C 175 mHIS~D 142 37.36 -14.12 65.27 37.74 -14.44 66.13 35.34 -12.67 65.00 34.52 -12.27 64.18 35.93 -14.10 64.93 35.22 -15.15 65.79 3 0 12.55-999 ?-999 ?-999 ? O1 EDO D 176 mILE~D 143 35.80 -11.85 65.93 36.43 -12.27 66.60 35.95 -9.73 64.72 35.24 -8.93 64.10 35.39 -10.46 65.95 35.85 -9.73 67.26 3 0 11.58-999 ?-999 ?-999 ? O1 EDO D 176 mTHR~D 144 37.19 -9.99 64.34 37.68 -10.63 64.93 37.03 -9.79 61.88 36.85 -8.99 60.95 37.76 -9.35 63.15 39.31 -9.57 63.00 2 0 12.88-999 ?-999 ?-999 ? O2 EDO D 176 mTHR~D 145 36.73 -11.08 61.77 37.08 -11.65 62.52 34.58 -10.92 60.57 34.16 -10.52 59.51 35.96 -11.60 60.64 35.86 -13.12 60.68 2 0 10.73-999 ?-999 ?-999 ? O2 EDO D 178 mALA~D 146 33.88 -10.80 61.70 34.27 -11.27 62.50 32.80 -8.61 61.24 32.03 -8.11 60.40 32.66 -10.05 61.75 32.11 -10.10 63.18 2 0 10.14-999 ?-999 ?-999 ? O2 EDO D 178 mTYR~D 147 33.79 -7.92 61.77 34.30 -8.44 62.46 34.28 -6.49 59.83 33.74 -5.60 59.12 34.10 -6.55 61.37 35.35 -6.12 62.12 3 0 9.57-999 ?-999 ?-999 ? O1 FMT D 182 mGLY~D 148 35.04 -7.46 59.33 35.36 -8.10 60.02 34.19 -7.76 56.98 34.11 -7.17 55.88 35.37 -7.58 57.91-999.99-999.99-999.99 1 0 8.52-999 ?-999 ?-999 ? O1 FMT D 182 mILE~D 149 33.26 -8.59 57.42 33.46 -9.00 58.31 31.27 -7.53 56.53 30.84 -7.15 55.45 32.05 -8.85 56.65 31.17 -9.90 57.33 3 0 5.41-999 ?-999 ?-999 ? O2 EDO D 178 mLEU~D 150 31.16 -6.81 57.65 31.60 -7.18 58.47 31.13 -4.48 56.76 30.52 -3.83 55.93 30.42 -5.57 57.61 30.16 -5.10 59.02 3 0 7.09-999 ?-999 ?-999 ? O1 FMT D 182 mARG~D 151 32.41 -4.30 57.01 32.75 -4.80 57.80 33.12 -3.75 54.67 32.95 -2.83 53.86 33.24 -3.44 56.18 34.67 -3.53 56.67 2 0 3.84-999 ?-999 ?-999 ? O1 FMT D 182s mHIS~D 152 33.19 -5.03 54.31 33.26 -5.63 55.10 31.87 -5.12 52.21 31.82 -4.90 50.98 33.16 -5.50 52.91 33.31 -7.01 52.93 3 0 4.62-999 ?-999 ?-999 ? C1 EDO B 177s mASN~D 153 30.83 -5.01 53.01 31.04 -5.18 53.97 29.15 -3.18 52.58 28.09 -2.78 52.12 29.49 -4.69 52.54 28.47 -5.42 53.41 2 0 3.62-999 ?-999 ?-999 ? O2 EDO D 175s mGLY.D 154 30.06 -2.37 53.10 30.82 -2.84 53.56 29.75 -0.19 54.32 29.77 1.03 54.33 29.94 -0.92 53.00-999.99-999.99-999.99 1 0 3.55-999 ?-999 ?-999 ? O1 EDO B 177s mVAL.D 155 29.60 -0.93 55.42 29.58 -1.92 55.25 30.74 0.44 57.13 31.84 -0.09 57.06 29.48 -0.34 56.74 29.12 -1.36 57.85 3 0 -4.67-999 ?-999 ?-999 ? O1 FMT D 182s mGLU.D 156 30.56 1.67 57.59 29.60 1.95 57.66 32.18 2.26 59.38 31.90 3.03 60.30 31.69 2.53 57.96 31.29 4.00 57.76 2 0 4.48-999 ?-999 ?-999 ? O2 FMT D 182 mVAL.D 157 32.81 1.11 59.56 32.76 0.50 58.77 34.99 0.97 60.55 35.48 0.76 59.45 33.52 0.77 60.78 33.22 -0.67 61.29 3 0 6.50-999 ?-999 ?-999 ? O1 FMT D 182 mGLY~D 158 35.66 1.46 61.57 35.11 1.67 62.38 37.79 1.04 62.69 37.14 0.41 63.54 37.10 1.67 61.51-999.99-999.99-999.99 1 0 8.22-999 ?-999 ?-999 ? O1 FMT D 182 mLYS~D 159 39.11 1.19 62.73 39.48 1.79 62.02 39.50 0.92 65.14 39.57 0.12 66.04 39.92 0.51 63.73 41.38 0.84 63.50 2 0 11.40-999 ?-999 ?-999 ? O1 FMT D 182 mLYS~D 160 39.08 2.16 65.31 39.07 2.72 64.48 37.48 1.93 67.15 37.32 1.78 68.35 38.69 2.65 66.62 38.38 4.16 66.59 2 0 13.62-999 ?-999 ?-999 ? O1 FMT D 182 mASP~D 161 36.58 1.56 66.25 36.80 1.85 65.32 35.75 -0.61 67.08 35.11 -1.17 67.92 35.39 0.79 66.62 34.46 0.67 65.43 2 0 12.46-999 ?-999 ?-999 ? O1 FMT D 182 mTYR~D 162 36.79 -1.21 66.49 37.20 -0.69 65.74 38.01 -2.46 68.28 37.78 -3.29 69.16 37.27 -2.53 66.94 38.18 -3.06 65.85 3 0 11.75-999 ?-999 ?-999 ? O2 EDO D 176 mLEU~D 163 38.90 -1.48 68.44 38.96 -0.85 67.67 38.94 -0.81 70.84 39.13 -1.23 71.99 39.72 -1.37 69.67 40.96 -0.50 69.44 3 0 9.65-999 ?-999 ?-999 ? O2 EDO D 176 mGLY~D 164 38.07 0.15 70.57 38.04 0.38 69.59 38.09 1.82 72.31 39.20 2.14 71.86 37.24 0.78 71.60-999.99-999.99-999.99 1 0 11.93-999 ?-999 ?-999 ? O2 EDO D 176 mALA.D 165 37.57 2.34 73.41 36.70 1.94 73.68 39.56 2.92 74.84 39.61 1.78 75.29 38.27 3.42 74.15 37.33 4.00 75.19 2 0 11.22-999 ?-999 ?-999 ? O2 FMT C 177 mMETD 166 40.58 3.79 74.92 40.41 4.67 74.48 41.88 4.15 76.93 41.36 5.25 77.06 41.85 3.45 75.59 43.07 3.95 74.82 2 0 8.94-999 ?-999 ?-999 ? O2 FMT C 177 mPRO.D 167 42.52 3.55 77.93 42.92 2.66 77.71 43.72 5.26 79.30 44.59 5.19 80.16 42.60 4.20 79.24 42.90 3.02 80.19 3 0 8.05-999 ?-999 ?-999 ? O2 FMT C 177 mTYR.D 168 43.69 6.25 78.41 42.89 6.26 77.81 44.88 7.94 79.68 43.86 8.33 80.27 44.78 7.21 78.37 44.60 8.25 77.25 3 0 11.02-999 ?-999 ?-999 ? O2 FMT C 177 mLYS.D 169 46.12 8.14 80.13 46.83 7.63 79.64 47.11 10.26 80.76 47.92 10.19 79.82 46.38 9.03 81.25 47.19 8.32 82.32 2 0 12.80-999 ?-999 ?-999 ? O2 FMT C 177 mALA.D 170 46.78 11.39 81.39 46.03 11.28 82.05 48.72 12.70 82.00 48.74 12.18 83.12 47.46 12.65 81.14 46.54 13.83 81.45 2 0 16.54-999 ?-999 ?-999 ? O2 FMT C 177 mPRO.D 171 49.79 13.29 81.45 49.72 13.42 80.46 50.61 14.61 83.42 50.63 14.17 84.58 50.96 13.69 82.24 51.83 14.44 81.21 3 0 18.60-999 ?-999 ?-999 ? O2 FMT C 177