HEADER TRANSFERASE 18-APR-08 3CVO COMPND METHYLTRANSFERASE-LIKE PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SILICIBACTER POMEROYI DSS-3; SOURCE 3 ORGANISM_TAXID: 246200; SOURCE 4 STRAIN: DSS-3 / DSM 15171; SOURCE 5 ATCC: 700808; SOURCE 6 GENE: YP_167254.1, SPO2022; 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 9 8 HET MSE A 15 8 HET MSE A 25 8 HET MSE A 65 8 HET MSE A 66 8 HET MSE A 172 8 HET MSE A 192 8 HET MSE A 198 16 HET MSE B 9 8 HET MSE B 15 8 HET MSE B 25 8 HET MSE B 65 8 HET MSE B 66 8 HET MSE B 172 8 HET MSE B 192 8 HET MSE B 198 16 HET MSE C 9 8 HET MSE C 15 8 HET MSE C 25 8 HET MSE C 65 8 HET MSE C 66 8 HET MSE C 172 8 HET MSE C 192 8 HET MSE C 198 16 HET MSE D 9 8 HET MSE D 15 8 HET MSE D 25 8 HET MSE D 65 8 HET MSE D 66 8 HET MSE D 172 8 HET MSE D 192 8 HET MSE D 198 16 HET SO4 A 202 5 HET SO4 B 202 5 HET EDO A 203 4 HET EDO A 204 4 HET EDO A 205 4 HET EDO A 206 4 HET EDO A 207 4 HET EDO A 208 4 HET EDO A 209 4 HET EDO A 210 4 HET EDO A 211 4 HET EDO A 212 4 HET EDO A 213 4 HET EDO A 214 4 HET EDO B 203 4 HET EDO B 204 4 HET EDO B 205 4 HET EDO B 206 4 HET EDO B 207 4 HET EDO B 208 4 HET EDO B 209 4 HET EDO B 210 4 HET EDO B 211 4 HET EDO B 212 4 HET EDO B 213 4 HET EDO B 214 4 HET EDO B 215 4 HET EDO C 202 4 HET EDO C 203 4 HET EDO C 204 4 HET EDO C 205 4 HET EDO C 206 4 HET EDO C 207 4 HET EDO C 208 4 HET EDO D 202 4 HET EDO D 203 4 HET EDO D 204 4 HET EDO D 205 4 HET EDO D 206 4 HET EDO D 207 4 HET EDO D 208 4 HET EDO D 209 4 HET EDO D 210 4 HET EDO D 211 4 HET EDO D 212 4 HET EDO D 213 4 HET EDO D 214 4 HET EDO D 215 4 HET PG4 D 216 13 HET GOL C 209 6 SITE 1 AC1 3 ARG A 60 ALA A 61 ARG A 64 SITE 1 AC2 4 ARG B 120 HIS B 121 ARG B 158 TRP B 159 SITE 1 AC3 5 ALA D 46 GLU D 47 TRP D 69 ASN D 73 SITE 1 AC4 5 PRO A 90 SER A 99 ALA A 101 GLU D 21 SITE 1 AC5 4 ARG B 10 PRO B 11 GLU B 12 GLY B 40 SITE 1 AC6 6 ALA A 101 ARG A 104 ASP B 100 PRO D 17 SITE 1 AC7 3 HIS B 96 PRO B 146 PRO B 201 SITE 1 AC8 3 THR B 148 PHE B 179 GLN B 180 SITE 1 AC9 2 LYS C 102 SER C 105 SITE 1 BC1 4 ARG A 104 ARG B 196 THR B 199 SER B 200 SITE 1 BC2 3 THR A 54 PHE A 119 ARG A 120 SITE 1 BC3 3 THR D 54 PHE D 119 ARG D 120 SITE 1 BC4 2 ARG A 60 ARG A 64 SITE 1 BC5 3 ARG D 10 PRO D 11 GLY D 40 SITE 1 BC6 2 ARG A 120 HIS A 121 SITE 1 BC7 2 SER C 99 ASP C 100 SITE 1 BC8 3 PRO C 188 SER D 142 THR D 144 SITE 1 BC9 4 THR C 54 THR C 116 PHE C 119 ARG C 120 SITE 1 CC1 5 HIS B 52 THR B 54 ASN B 82 GLU B 117 SITE 1 CC2 3 LEU D 70 PRO D 75 GLU D 80 SITE 1 CC3 6 GLU D 31 GLY D 50 LYS D 51 HIS D 52 SITE 1 CC4 1 ARG A 104 SITE 1 CC5 2 ARG B 64 LYS B 67 SITE 1 CC6 1 ARG B 64 SITE 1 CC7 3 ARG A 64 LYS A 67 TRP A 85 SITE 1 CC8 3 TRP A 85 THR A 86 ASP A 87 SITE 1 CC9 2 ARG D 60 ARG D 64 SITE 1 DC1 2 ARG D 64 LYS D 67 SITE 1 DC2 2 ARG C 60 ARG C 64 SITE 1 DC3 4 ARG C 60 ARG C 64 LYS C 67 TRP C 85 SITE 1 DC4 2 ARG A 196 ARG B 115 SITE 1 DC5 6 PHE D 166 LEU D 167 GLY D 168 GLN D 180 SITE 1 DC6 4 HIS A 52 THR A 54 ASN A 82 GLY A 118 SITE 1 DC7 4 TRP D 114 ARG D 115 THR D 116 PHE D 119 SITE 1 DC8 3 TRP B 85 THR B 86 ASP B 87 SITE 1 DC9 2 TRP B 85 ALA B 112 SITE 1 EC1 3 SER A 99 ALA D 20 GLU D 21 SITE 1 EC2 3 ARG C 10 PRO C 11 LEU C 13 SITE 1 EC3 4 HIS B 121 ARG B 145 ARG B 157 TRP B 159 SITE 1 EC4 2 ASP B 59 GLY B 95 SITE 1 EC5 1 ASP A 59 SITE 1 EC6 4 THR B 54 THR B 116 PHE B 119 ARG B 120 SITE 1 EC7 2 ARG C 60 ARG C 64 SITE 1 EC8 4 ALA A 71 ARG D 60 ALA D 61 ARG D 64 SITE 1 EC9 2 ARG B 60 ARG B 64 SITE 1 FC1 2 ARG D 120 HIS D 121 SITE 1 FC2 5 ARG A 10 PRO A 11 LEU A 13 ARG A 24 SITE 1 FC3 3 ARG B 115 ARG B 157 ARG B 175 SITE 1 FC4 4 GLU B 29 ASP B 123 THR B 148 GLN B 180 SITE 1 FC5 6 SER B 58 ARG B 60 TRP B 85 GLY B 89 mGLN.A 8 89.65 40.64 65.93 89.58 39.94 66.65 89.03 41.18 63.65 89.22 41.72 62.55 89.77 41.67 64.87 91.23 41.95 64.52 2 0 8.69-999 ?-999 ?-999 ? O2 EDO A 214 mMETA 9 88.26 40.11 63.88 88.45 39.70 64.77 85.92 40.33 63.20 84.82 39.82 63.44 87.24 39.56 62.95 87.11 38.06 63.15 2 0 8.91-999 ?-999 ?-999 ? O2 EDO A 214 mARG.A 10 86.10 41.62 63.12 87.00 41.87 62.74 84.33 43.12 62.31 84.94 43.36 61.28 85.10 42.58 63.52 85.83 43.67 64.29 2 0 -5.30-999 ?-999 ?-999 ? O2 EDO A 214s mPRO.A 11 82.98 43.26 62.41 82.53 42.95 63.25 82.76 45.26 61.07 82.82 46.03 62.01 82.29 43.85 61.26 80.80 43.82 61.67 3 0 -4.66-999 ?-999 ?-999 ? O2 EDO A 214s mGLU.A 12 83.09 45.56 59.83 82.92 44.84 59.17 82.57 47.81 59.03 81.66 47.44 58.33 83.64 46.87 59.51 84.74 46.75 58.44 2 0 4.06-999 ?-999 ?-999 ? C2 EDO A 214 mLEU.A 13 82.72 49.06 59.45 83.43 49.14 60.15 82.57 50.70 57.66 83.65 51.29 57.64 81.96 50.20 58.96 81.96 51.32 60.02 3 0 -4.49-999 ?-999 ?-999 ? C2 EDO A 214s mTHR.A 14 81.88 50.46 56.56 80.98 50.05 56.74 82.07 52.20 54.74 81.90 52.44 53.54 82.42 50.79 55.23 81.97 49.76 54.19 2 0 8.06-999 ?-999 ?-999 ? C2 EDO A 214 mMETA 15 81.96 53.12 55.68 82.10 52.78 56.61 82.94 55.28 55.38 83.78 55.04 56.22 81.64 54.50 55.36 80.71 55.11 56.40 2 0 9.63-999 ?-999 ?-999 ? C2 EDO A 214 mPRO~A 16 83.10 56.21 54.45 82.42 56.28 53.72 84.21 57.86 55.87 83.20 57.84 56.57 84.27 57.05 54.57 84.18 57.97 53.35 3 0 11.74-999 ?-999 ?-999 ? C2 EDO A 214 mPRO~A 17 85.28 58.59 56.17 85.97 58.60 55.46 84.31 60.26 57.85 83.83 60.23 58.98 85.42 59.29 57.45 86.71 60.07 57.23 3 0 11.50-999 ?-999 ?-999 ? O1 EDO A 214 mALA~A 18 83.99 61.18 56.94 84.48 61.07 56.08 81.66 61.58 57.56 80.96 61.94 58.53 82.99 62.23 57.21 82.82 63.12 55.98 2 0 13.97-999 ?-999 ?-999 ? O1 EDO A 214 mGLU~A 19 81.32 60.63 56.72 82.00 60.46 56.00 80.04 59.12 58.14 79.03 59.11 58.83 80.07 59.89 56.81 79.91 58.90 55.66 2 0 12.72-999 ?-999 ?-999 ? C1 EDO A 214 mALA~A 20 81.15 58.46 58.47 81.92 58.61 57.84 81.13 58.44 60.92 80.55 58.03 61.92 81.23 57.60 59.66 82.51 56.76 59.66 2 0 9.08-999 ?-999 ?-999 ? C1 EDO A 214 mGLU~A 21 81.68 59.65 60.85 82.11 59.86 59.97 80.20 61.08 62.22 79.75 61.31 63.34 81.64 60.56 62.00 82.61 61.73 61.81 2 0 10.71-999 ?-999 ?-999 ? O1 EDO A 214 mALA~A 22 79.50 61.28 61.13 79.99 61.09 60.28 77.26 60.66 61.88 76.41 60.92 62.70 78.10 61.75 61.21 77.57 62.09 59.83 2 0 13.15-999 ?-999 ?-999 ? C1 EDO A 214 mLEU~A 23 77.56 59.42 61.53 78.32 59.36 60.88 77.09 58.15 63.55 76.19 57.90 64.35 76.82 58.27 62.05 77.26 56.98 61.35 3 0 10.59-999 ?-999 ?-999 ? C1 EDO A 214 mARG~A 24 78.35 58.29 63.92 78.98 58.52 63.18 78.06 59.18 66.17 77.52 58.90 67.25 78.74 58.13 65.32 80.26 58.19 65.50 2 0 -9.33-999 ?-999 ?-999 ? O1 EDO A 214s mMETA 25 78.05 60.40 65.65 78.47 60.48 64.75 75.94 61.29 66.56 75.41 61.51 67.64 77.45 61.51 66.39 77.72 62.84 65.71 2 0 12.96-999 ?-999 ?-999 ? O1 EDO A 214 mALA~A 26 75.28 60.79 65.51 75.85 60.59 64.72 73.51 59.54 66.59 72.57 59.67 67.36 73.83 60.58 65.54 73.31 60.10 64.15 2 0 14.13-999 ?-999 ?-999 ? C1 EDO A 214 mTYR~A 27 74.33 58.50 66.59 75.07 58.57 65.93 74.43 57.74 68.95 73.82 57.24 69.89 74.14 57.35 67.49 75.04 56.17 67.08 3 0 12.03-999 ?-999 ?-999 ? C1 EDO A 214 mGLU~A 28 75.37 58.67 69.11 75.77 58.99 68.25 74.59 59.90 71.02 74.28 59.76 72.19 75.76 59.15 70.44 77.03 60.01 70.40 2 0 13.29-999 ?-999 ?-999 ? O1 EDO A 214 mGLU~A 29 73.93 60.65 70.16 74.25 60.55 69.22 71.51 60.77 70.78 70.68 61.19 71.55 72.83 61.53 70.55 72.59 62.66 69.52 2 0 14.65-999 ?-999 ?-999 ? O2 EDO A 207 mALA~A 30 71.32 59.67 70.07 72.10 59.47 69.47 70.11 57.91 71.39 71.17 57.49 71.86 70.11 58.82 70.17 70.01 57.92 68.92 2 0 10.87-999 ?-999 ?-999 ? O1 EDO A 205 mGLU.A 31 68.93 57.57 71.87 68.16 58.09 71.50 68.30 55.22 72.21 68.72 54.11 72.56 68.81 56.51 72.86 67.89 56.94 73.97 2 0 8.58-999 ?-999 ?-999 ? O2 EDO A 207 mVAL^A 32 67.40 55.39 71.25 67.16 56.35 71.09 67.24 54.39 69.05 67.06 55.41 68.41 66.82 54.27 70.49 65.24 54.15 70.66 3 0 5.81-999 ?-999 ?-999 ? O1 EDO A 205 mILE^A 33 67.83 53.30 68.55 67.85 52.52 69.18 67.74 52.12 66.44 67.68 51.02 66.91 68.39 53.25 67.21 69.95 52.99 67.22 3 0 5.83-999 ?-999 ?-999 ? O1 EDO A 205 mLEU^A 34 67.24 52.43 65.25 67.27 53.41 65.03 67.55 51.42 63.10 67.76 52.47 62.51 66.71 51.42 64.36 65.22 51.72 64.01 3 0 4.90-999 ?-999 ?-999 ? O1 EDO A 205 mGLU^A 35 68.04 50.24 62.72 67.84 49.49 63.35 68.12 49.15 60.55 67.52 48.12 60.92 68.79 50.09 61.50 70.21 49.55 61.78 2 0 8.42-999 ?-999 ?-999 ? O1 EDO A 205 mTYR^A 36 68.18 49.53 59.29 68.44 50.48 59.14 69.21 48.20 57.57 69.88 49.06 57.02 67.89 48.56 58.23 66.96 49.19 57.22 3 0 10.48-999 ?-999 ?-999 ? C1 EDO A 205 mGLY.A 37 69.60 46.94 57.67 68.89 46.31 57.99 71.74 46.41 58.64 71.58 47.22 59.54 70.96 46.53 57.35-999.99-999.99-999.99 1 0 12.16-999 ?-999 ?-999 ? C2 EDO A 213 mSER.A 38 72.49 45.33 58.78 72.44 44.69 58.01 74.76 45.02 59.56 75.05 44.59 58.47 73.31 45.15 59.97 72.85 43.94 60.81 2 0 11.10-999 ?-999 ?-999 ? O1 EDO A 213 mGLY~A 39 75.65 45.42 60.45 75.25 45.78 61.29 77.91 46.28 61.05 77.73 46.41 62.27 77.09 45.33 60.21-999.99-999.99-999.99 1 0 7.69-999 ?-999 ?-999 ? O2 EDO A 214 mGLY~A 40 78.80 46.98 60.39 78.78 46.83 59.40 78.98 48.92 61.95 79.42 49.27 63.06 79.71 47.90 61.10-999.99-999.99-999.99 1 0 -4.32-999 ?-999 ?-999 ? C2 EDO A 214s mSER~A 41 77.84 49.38 61.45 77.55 48.92 60.61 76.57 49.95 63.45 76.53 50.65 64.47 77.11 50.46 62.12 75.94 50.96 61.25 2 0 6.16-999 ?-999 ?-999 ? C1 EDO A 214 mTHR~A 42 76.22 48.68 63.42 76.41 48.23 62.55 76.62 47.89 65.67 76.29 48.05 66.83 75.61 48.02 64.55 75.15 46.59 64.16 2 0 7.55-999 ?-999 ?-999 ? C1 EDO A 214 mVAL~A 43 77.88 47.62 65.29 77.97 47.48 64.31 79.23 48.92 66.87 79.43 49.05 68.07 79.00 47.54 66.26 80.31 46.99 65.61 3 0 5.04-999 ?-999 ?-999 ? C1 EDO A 214 mVAL~A 44 79.18 49.94 66.04 79.07 49.68 65.08 78.23 51.61 67.60 78.54 52.24 68.62 79.28 51.32 66.51 79.16 52.38 65.40 3 0 4.62-999 ?-999 ?-999 ? C1 EDO A 214 mALA~A 45 77.03 51.10 67.40 76.95 50.55 66.57 76.12 50.52 69.63 75.92 51.01 70.75 75.93 51.34 68.34 74.59 50.99 67.70 2 0 8.32-999 ?-999 ?-999 ? C1 EDO A 214 mALA~A 46 76.54 49.28 69.43 76.71 49.07 68.46 77.76 48.78 71.52 77.70 48.41 72.69 76.74 48.31 70.50 77.17 46.95 69.92 2 0 9.04-999 ?-999 ?-999 ? C1 EDO A 214 mGLU~A 47 78.71 49.57 71.06 78.57 49.87 70.11 79.60 51.20 72.65 80.40 51.62 73.45 79.87 49.95 71.85 81.09 50.14 70.96 2 0 8.30-999 ?-999 ?-999 ? O1 EDO A 214 mLEU.A 48 78.43 51.78 72.42 77.90 51.35 71.69 77.03 52.49 74.30 76.18 51.60 74.14 77.96 52.94 73.17 77.26 53.94 72.26 3 0 10.71-999 ?-999 ?-999 ? O1 EDO A 214 mPRO.A 49 77.18 53.10 75.49 77.89 53.81 75.55 74.92 53.27 76.49 74.70 54.31 75.89 76.30 52.69 76.57 77.02 53.18 77.82 3 0 14.34-999 ?-999 ?-999 ? O1 EDO A 214 mGLY.A 50 73.99 52.55 77.07 74.31 51.65 77.36 71.78 53.12 76.03 70.85 53.90 75.97 72.63 53.03 77.28-999.99-999.99-999.99 1 0 12.38-999 ?-999 ?-999 ? O2 EDO A 207 mLYS.A 51 72.08 52.31 75.03 72.87 51.72 75.22 70.37 51.09 73.61 70.62 50.00 74.11 71.30 52.29 73.77 72.21 52.28 72.56 2 0 10.46-999 ?-999 ?-999 ? O1 EDO A 205 mHIS^A 52 69.28 51.31 72.89 69.11 52.27 72.64 68.47 50.17 70.96 68.10 51.13 70.31 68.42 50.23 72.49 66.98 50.47 72.94 3 0 -7.17-999 ?-999 ?-999 ? O1 EDO A 212s mVAL^A 53 68.96 49.04 70.45 69.09 48.31 71.13 68.56 47.69 68.43 68.51 46.61 68.99 69.29 48.87 69.04 70.82 48.69 68.84 3 0 6.29-999 ?-999 ?-999 ? O2 EDO A 212 mTHR^A 54 67.96 47.97 67.28 68.02 48.93 67.00 67.75 47.10 65.07 67.83 48.19 64.52 67.27 46.97 66.49 65.69 47.10 66.53 2 0 4.48-999 ?-999 ?-999 ? O2 EDO A 212s mSER^A 55 68.16 45.97 64.52 68.05 45.17 65.11 68.00 44.86 62.35 68.03 43.68 62.67 68.72 45.93 63.17 70.22 45.63 63.21 2 0 7.59-999 ?-999 ?-999 ? O2 EDO A 212 mVAL^A 56 67.34 45.32 61.31 67.43 46.31 61.20 67.53 43.95 59.35 68.28 44.67 58.70 66.58 44.48 60.40 65.39 45.31 59.73 3 0 9.17-999 ?-999 ?-999 ? O2 EDO A 212 mGLU^A 57 67.49 42.65 59.16 66.77 42.17 59.65 67.85 40.90 57.42 67.21 40.01 57.96 68.47 42.01 58.28 69.59 41.41 59.16 2 0 8.80-999 ?-999 ?-999 ? C2 EDO A 209 mSER.A 58 68.09 40.95 56.11 68.70 41.69 55.84 68.36 38.71 54.97 67.83 37.67 54.58 67.51 39.98 55.17 67.26 40.65 53.79 2 0 8.37-999 ?-999 ?-999 ? C2 EDO A 210 mASP~A 59 69.66 38.79 55.26 69.91 39.67 55.64 70.70 36.88 56.32 71.30 37.30 57.29 70.62 37.68 55.02 71.98 38.25 54.60 2 0 -5.80-999 ?-999 ?-999 ? O2 EDO A 213s mARG~A 60 70.07 35.72 56.33 69.66 35.45 55.46 71.40 34.53 58.06 71.66 34.53 59.28 70.00 34.92 57.54 69.15 33.68 57.32 2 0 4.43-999 ?-999 ?-999 ? O4 SO4 A 202s mALA~A 61 72.28 34.15 57.13 71.93 34.21 56.20 74.47 34.83 58.08 75.22 34.65 59.04 73.63 33.69 57.51 74.33 32.98 56.33 2 0 -4.21-999 ?-999 ?-999 ? O4 SO4 A 202s mTRP~A 62 74.27 36.01 57.54 73.66 36.02 56.74 74.31 37.58 59.43 75.04 37.90 60.36 74.91 37.20 58.08 74.84 38.35 57.10 3 0 4.60-999 ?-999 ?-999 ? O2 EDO A 213 mALA~A 63 72.99 37.48 59.58 72.48 37.23 58.76 72.97 36.80 61.94 73.25 37.20 63.05 72.38 37.73 60.88 70.81 37.61 60.84 2 0 4.81-999 ?-999 ?-999 ? O1 EDO A 209 mARG~A 64 73.20 35.55 61.56 72.97 35.38 60.60 75.16 34.92 62.88 75.55 34.86 64.06 73.73 34.54 62.48 73.71 33.17 61.83 2 0 -3.41-999 ?-999 ?-999 ? O1 EDO A 209s mMETA 65 75.92 35.38 61.91 75.49 35.33 61.01 77.27 37.10 63.15 78.08 37.18 64.05 77.27 35.89 62.21 78.04 36.23 60.93 2 0 7.20-999 ?-999 ?-999 ? O1 EDO A 209 mMETA 66 76.36 38.05 62.92 75.77 37.86 62.14 75.93 38.87 65.19 76.47 39.41 66.16 76.28 39.26 63.75 75.24 40.24 63.19 2 0 8.08-999 ?-999 ?-999 ? O1 EDO A 209 mLYS~A 67 75.03 37.89 65.32 74.69 37.51 64.46 75.79 36.77 67.37 76.04 36.98 68.57 74.62 37.42 66.64 73.44 36.47 66.54 2 0 -6.75-999 ?-999 ?-999 ? O1 EDO A 209s mALA~A 68 76.51 35.96 66.62 76.18 35.86 65.68 78.72 36.31 67.59 79.33 36.21 68.65 77.68 35.28 67.15 78.26 34.29 66.11 2 0 8.59-999 ?-999 ?-999 ? O1 EDO A 209 mTRP~A 69 78.92 37.30 66.75 78.37 37.25 65.92 79.51 39.02 68.40 80.38 39.25 69.24 79.87 38.35 67.07 79.94 39.40 65.96 3 0 10.59-999 ?-999 ?-999 ? O2 EDO A 214 mLEU~A 70 78.22 39.29 68.58 77.62 38.88 67.89 77.74 39.29 70.96 77.92 39.83 72.06 77.71 40.11 69.69 76.31 40.67 69.41 3 0 11.32-999 ?-999 ?-999 ? O2 EDO A 214 mALA~A 71 77.65 37.98 70.80 77.55 37.69 69.85 79.16 36.97 72.44 79.43 36.88 73.64 77.72 37.06 71.95 77.17 35.67 71.58 2 0 -12.15-999 ?-999 ?-999 ? O1 EDO A 209s mALA~A 72 80.07 37.05 71.49 79.68 37.15 70.57 82.02 38.33 72.30 83.06 38.40 72.98 81.52 36.99 71.77 82.30 36.61 70.53 2 0 13.58-999 ?-999 ?-999 ? O2 EDO A 214 mASN~A 73 81.27 39.36 71.97 80.40 39.08 71.56 80.50 41.60 72.67 79.92 42.39 71.89 81.67 40.77 72.19 82.17 41.39 70.90 2 0 11.15-999 ?-999 ?-999 ? O2 EDO A 214 mPRO.A 74 80.12 41.41 73.93 80.76 40.93 74.53 78.77 43.42 74.32 79.79 44.08 74.41 78.83 41.90 74.35 78.68 41.36 75.77 3 0 13.07-999 ?-999 ?-999 ? O2 EDO A 214 mPRO.A 75 77.57 43.96 74.13 76.84 43.29 74.01 77.78 46.08 75.40 77.83 45.44 76.46 77.37 45.41 74.10 75.87 45.54 73.90 3 0 12.28-999 ?-999 ?-999 ? C1 EDO A 214 mALA.A 76 78.10 47.37 75.26 78.10 47.67 74.31 77.30 48.27 77.42 76.18 47.85 77.17 78.41 48.25 76.40 78.70 49.68 75.93 2 0 13.17-999 ?-999 ?-999 ? O1 EDO A 214 mGLU.A 77 77.63 48.77 78.59 78.54 49.18 78.61 75.39 49.38 79.38 75.36 50.47 78.81 76.71 48.70 79.73 77.32 49.31 81.00 2 0 16.70-999 ?-999 ?-999 ? O2 EDO A 212 mGLY.A 78 74.31 48.69 79.69 74.50 47.77 80.04 72.44 49.17 78.11 71.34 49.60 77.84 72.97 49.24 79.52-999.99-999.99-999.99 1 0 14.11-999 ?-999 ?-999 ? O2 EDO A 212 mTHR.A 79 73.24 48.62 77.21 74.10 48.26 77.58 72.40 47.16 75.40 72.97 46.16 75.81 72.86 48.55 75.80 74.03 49.02 74.92 2 0 11.37-999 ?-999 ?-999 ? O2 EDO A 212 mGLU^A 80 71.33 47.14 74.61 71.00 48.05 74.39 70.68 45.96 72.59 70.32 46.98 72.03 70.71 45.89 74.12 69.29 45.77 74.69 2 0 8.16-999 ?-999 ?-999 ? O2 EDO A 212 mVAL^A 81 71.08 44.89 71.94 71.35 44.13 72.54 70.33 43.66 69.99 70.65 42.51 70.32 71.11 44.86 70.49 72.56 44.81 69.97 3 0 7.01-999 ?-999 ?-999 ? O2 EDO A 212 mASN^A 82 69.30 43.95 69.19 69.17 44.93 69.03 68.64 42.85 67.11 68.31 43.77 66.39 68.44 42.92 68.61 66.95 43.20 68.93 2 0 -4.81-999 ?-999 ?-999 ? O2 EDO A 212s mILE^A 83 69.20 41.74 66.65 69.49 41.11 67.37 68.14 40.70 64.78 67.86 39.63 65.31 69.36 41.49 65.22 70.62 40.64 64.90 3 0 7.48-999 ?-999 ?-999 ? O2 EDO A 212 mVAL^A 84 67.39 41.26 63.83 67.79 42.09 63.45 66.15 40.22 61.96 66.00 41.00 61.05 66.10 40.68 63.41 64.91 41.67 63.62 3 0 6.78-999 ?-999 ?-999 ? C2 EDO A 209 mTRP^A 85 66.41 38.92 61.78 66.67 38.45 62.62 64.87 38.39 60.00 63.96 37.97 60.67 66.32 38.28 60.46 66.85 36.84 60.43 3 0 4.81-999 ?-999 ?-999 ? C2 EDO A 209s mTHR.A 86 64.71 39.04 58.86 65.57 39.36 58.47 63.42 38.62 56.86 64.11 39.03 55.97 63.41 39.27 58.23 63.15 40.78 58.20 2 0 -3.62-999 ?-999 ?-999 ? O2 EDO A 210s mASP.A 87 62.64 37.56 56.77 62.05 37.50 57.58 61.98 37.16 54.43 60.76 37.48 54.40 62.60 36.57 55.68 61.81 35.34 56.13 2 0 -3.99-999 ?-999 ?-999 ? O2 EDO A 210s mILE.A 88 62.82 37.36 53.43 63.78 37.18 53.66 62.72 36.83 51.03 62.78 37.16 49.83 62.35 37.82 52.11 62.83 39.23 51.71 3 0 6.96-999 ?-999 ?-999 ? O2 EDO A 210 mGLY.A 89 62.92 35.61 51.51 62.74 35.54 52.49 64.86 34.34 50.67 65.60 35.12 51.25 63.35 34.49 50.69-999.99-999.99-999.99 1 0 5.20-999 ?-999 ?-999 ? C1 EDO A 203 mPRO.A 90 65.34 33.32 49.96 64.66 32.72 49.54 67.49 34.34 49.22 66.99 34.94 48.28 66.80 33.17 49.88 66.97 31.89 49.06 3 0 -4.62-999 ?-999 ?-999 ? C1 EDO A 203s mTHR.A 91 68.68 34.65 49.73 69.04 33.97 50.37 70.75 35.56 48.84 71.31 34.49 49.08 69.36 35.86 49.38 69.51 36.82 50.59 2 0 7.09-999 ?-999 ?-999 ? O1 EDO A 203 mGLY~A 92 71.27 36.51 48.08 70.64 37.26 47.89 73.39 37.64 48.08 73.35 37.97 49.26 72.63 36.45 47.57-999.99-999.99-999.99 1 0 7.16-999 ?-999 ?-999 ? C2 EDO A 213 mASP~A 93 74.04 38.35 47.17 73.88 38.05 46.23 74.05 40.55 48.20 72.96 40.90 47.70 74.89 39.46 47.59 75.71 40.03 46.42 2 0 6.80-999 ?-999 ?-999 ? C2 EDO A 213 mTRP~A 94 74.56 41.08 49.30 75.34 40.58 49.68 72.59 42.09 50.36 71.83 43.04 50.49 74.00 42.30 49.89 74.05 43.42 48.85 3 0 7.29-999 ?-999 ?-999 ? C2 EDO A 213 mGLY~A 95 72.27 40.83 50.62 72.97 40.16 50.35 69.87 40.60 50.29 68.70 40.75 50.68 71.02 40.45 51.25-999.99-999.99-999.99 1 0 7.24-999 ?-999 ?-999 ? C2 EDO A 213 mHIS~A 96 70.24 40.57 49.01 71.22 40.46 48.88 68.63 39.33 47.59 69.30 38.32 47.45 69.31 40.68 47.91 70.01 41.23 46.69 3 0 9.95-999 ?-999 ?-999 ? O1 EDO A 203 mPRO.A 97 67.29 39.31 47.46 66.80 40.17 47.58 67.06 37.56 45.77 67.14 38.38 44.85 66.67 38.03 47.17 65.15 38.33 47.25 3 0 6.41-999 ?-999 ?-999 ? O1 EDO A 203 mVAL.A 98 67.35 36.28 45.67 67.22 35.77 46.52 66.63 35.41 43.48 66.83 35.22 42.28 67.81 35.68 44.44 68.61 34.38 44.64 3 0 4.70-999 ?-999 ?-999 ? O1 EDO D 205 mSER.A 99 65.43 35.36 44.02 65.45 35.34 45.02 63.11 36.10 43.84 63.28 36.68 44.88 64.21 35.33 43.18 63.69 33.91 42.95 2 0 3.90-999 ?-999 ?-999 ? O1 EDO A 203s mASP.A 100 61.95 36.09 43.22 61.94 35.60 42.35 59.80 35.79 44.46 58.64 36.13 44.63 60.79 36.76 43.82 60.08 37.64 42.81 2 0 6.31-999 ?-999 ?-999 ? O1 EDO A 203 mALA.A 101 60.28 34.62 44.83 61.25 34.50 44.61 58.62 34.25 46.62 57.42 34.01 46.74 59.43 33.61 45.49 60.23 32.44 46.03 2 0 4.05-999 ?-999 ?-999 ? C2 EDO A 204s mLYS~A 102 59.28 35.09 47.43 60.21 35.30 47.14 58.17 37.04 48.47 58.17 37.81 49.39 58.65 35.64 48.64 59.55 35.48 49.87 2 0 5.67-999 ?-999 ?-999 ? C2 EDO A 204 mTRP~A 103 57.75 37.38 47.26 57.77 36.62 46.60 56.18 39.19 47.88 56.12 40.36 48.24 57.30 38.74 46.97 56.92 38.93 45.49 3 0 6.97-999 ?-999 ?-999 ? C1 EDO A 204 mARG~A 104 55.34 38.24 48.31 55.57 37.32 48.00 54.66 39.01 50.56 53.95 39.67 51.27 54.18 38.62 49.18 53.14 37.50 49.26 2 0 -4.09-999 ?-999 ?-999 ? O1 EDO B 205s mSER~A 105 55.92 38.71 50.87 56.40 38.23 50.14 57.44 40.25 52.13 57.90 40.73 53.16 56.52 39.04 52.17 57.31 37.86 52.74 2 0 6.99-999 ?-999 ?-999 ? O1 EDO B 205 mTYR~A 106 57.62 40.83 50.97 57.06 40.46 50.22 58.28 43.12 51.78 59.22 43.71 52.34 58.58 41.92 50.85 58.75 42.41 49.41 3 0 8.65-999 ?-999 ?-999 ? O1 EDO B 205 mPRO~A 107 57.00 43.51 51.91 56.31 42.99 51.40 57.05 44.49 54.21 57.22 45.47 54.92 56.67 44.65 52.75 55.15 44.79 52.55 3 0 8.68-999 ?-999 ?-999 ? O1 EDO B 205 mASP~A 108 57.25 43.26 54.61 57.12 42.57 53.90 58.96 43.62 56.32 59.21 43.97 57.46 57.64 42.97 56.01 57.86 41.49 56.24 2 0 6.59-999 ?-999 ?-999 ? O2 EDO A 210 mTYR~A 109 59.83 43.73 55.32 59.47 43.44 54.43 61.14 45.72 55.99 61.58 46.05 57.11 61.20 44.25 55.55 62.10 44.02 54.36 3 0 7.46-999 ?-999 ?-999 ? O2 EDO A 210 mPRO~A 110 60.53 46.60 55.16 60.21 46.27 54.27 59.47 48.13 56.84 59.70 48.99 57.71 60.41 47.97 55.65 59.91 48.75 54.41 3 0 10.84-999 ?-999 ?-999 ? O2 EDO A 210 mLEU~A 111 58.37 47.34 56.86 58.39 46.55 56.25 57.12 46.90 59.07 56.55 47.42 60.01 57.25 47.67 57.74 55.92 47.54 56.98 3 0 10.57-999 ?-999 ?-999 ? C1 EDO A 205 mALA~A 112 57.54 45.65 59.13 58.10 45.37 58.35 57.72 45.32 61.61 57.08 45.19 62.66 57.19 44.79 60.27 57.68 43.31 60.04 2 0 7.98-999 ?-999 ?-999 ? O2 EDO A 210 mVAL~A 113 58.94 45.87 61.56 59.31 45.93 60.64 58.81 47.40 63.50 58.82 47.49 64.73 59.62 46.33 62.79 61.10 46.81 62.50 3 0 5.66-999 ?-999 ?-999 ? C2 EDO A 205 mTRP~A 114 58.03 48.15 62.74 58.09 47.94 61.76 56.01 48.64 64.18 55.38 49.35 64.94 57.17 49.21 63.33 56.69 50.20 62.25 3 0 6.08-999 ?-999 ?-999 ? C1 EDO A 205 mARG~A 115 55.77 47.34 64.04 56.39 46.89 63.40 55.21 45.67 65.75 54.47 44.86 66.30 54.67 46.67 64.75 53.72 45.91 63.80 2 0 8.09-999 ?-999 ?-999 ? C2 EDO A 205 mTHR~A 116 56.51 45.67 65.94 56.99 46.42 65.48 56.66 44.72 68.20 56.38 45.79 68.74 57.15 44.65 66.77 58.72 44.73 66.72 2 0 6.05-999 ?-999 ?-999 ? C1 EDO A 212 mGLU.A 117 56.49 43.54 68.78 56.52 42.75 68.17 57.58 43.98 70.82 58.68 43.63 70.35 56.29 43.46 70.23 56.00 42.03 70.71 2 0 6.11-999 ?-999 ?-999 ? C1 EDO A 212 mGLY.A 118 57.43 44.84 71.81 56.47 45.01 72.06 58.99 46.74 71.77 60.07 47.26 72.03 58.56 45.46 72.47-999.99-999.99-999.99 1 0 -4.13-999 ?-999 ?-999 ? C1 EDO A 212s mPHE.A 119 58.14 47.24 70.88 57.28 46.72 70.83 58.85 49.63 70.92 58.21 49.97 71.89 58.44 48.43 70.07 57.25 48.84 69.15 3 0 -3.46-999 ?-999 ?-999 ? O2 EDO A 205s mARG.A 120 59.97 50.22 70.56 60.48 49.72 69.86 60.58 52.48 69.98 61.26 52.19 69.00 60.40 51.49 71.13 61.75 51.32 71.86 2 0 3.91-999 ?-999 ?-999 ? O1 EDO A 207s mHIS.A 121 59.99 53.65 70.12 59.49 53.76 70.98 61.55 55.10 68.90 62.21 55.50 69.85 60.09 54.67 69.07 59.24 55.92 69.39 3 0 -4.09-999 ?-999 ?-999 ? O1 EDO A 207s mPRO.A 122 62.04 55.04 67.67 61.39 54.74 66.96 63.64 56.89 67.52 62.69 57.69 67.39 63.44 55.42 67.43 63.71 54.95 65.98 3 0 4.39-999 ?-999 ?-999 ? O1 EDO A 205 mASP.A 123 64.89 57.22 67.80 65.46 56.44 68.05 66.16 58.81 66.45 66.14 59.88 65.89 65.40 58.59 67.74 66.31 58.84 68.91 2 0 7.92-999 ?-999 ?-999 ? O1 EDO A 205 mVAL^A 124 66.84 57.75 66.01 66.81 56.98 66.64 67.24 56.47 63.97 67.08 55.40 64.54 67.56 57.74 64.73 69.12 57.90 64.90 3 0 8.57-999 ?-999 ?-999 ? O1 EDO A 205 mVAL^A 125 67.09 56.62 62.66 67.09 57.58 62.38 68.02 55.52 60.70 68.29 56.54 60.04 66.93 55.49 61.74 65.55 55.49 61.02 3 0 8.29-999 ?-999 ?-999 ? O1 EDO A 205 mLEU^A 126 68.65 54.37 60.54 68.40 53.67 61.20 69.08 53.30 58.36 68.66 52.19 58.60 69.62 54.19 59.47 70.90 53.55 60.01 3 0 10.90-999 ?-999 ?-999 ? O1 EDO A 205 mVAL^A 127 69.09 53.85 57.16 69.41 54.80 57.16 69.93 52.67 55.21 70.65 53.44 54.55 68.67 53.14 55.95 67.70 53.98 55.08 3 0 13.02-999 ?-999 ?-999 ? C1 EDO A 205 mASP.A 128 70.27 51.40 55.39 69.63 50.85 55.92 71.39 49.43 54.42 72.34 48.70 54.48 71.51 50.90 54.81 72.68 51.15 55.82 2 0 14.61-999 ?-999 ?-999 ? C2 EDO A 214 mGLY.A 129 70.19 49.01 54.02 69.48 49.72 54.03 69.24 47.54 52.30 69.61 48.17 51.35 69.97 47.62 53.62-999.99-999.99-999.99 1 0 12.96-999 ?-999 ?-999 ? C2 EDO A 213 mARG.A 130 68.15 46.78 52.30 67.95 46.36 53.18 66.12 47.49 51.15 65.84 48.10 52.16 67.36 46.59 51.09 66.91 45.14 50.96 2 0 13.79-999 ?-999 ?-999 ? O2 EDO A 210 mPHE~A 131 65.39 47.53 50.07 65.74 46.95 49.33 64.41 49.75 50.52 63.55 50.25 51.26 64.18 48.36 49.96 63.00 47.78 50.71 3 0 14.45-999 ?-999 ?-999 ? O2 EDO A 210 mARG~A 132 65.51 50.39 50.14 65.99 49.96 49.38 64.85 52.73 50.80 64.52 53.37 51.81 65.93 51.63 50.85 67.25 52.17 50.34 2 0 16.46-999 ?-999 ?-999 ? C1 EDO A 205 mVAL~A 133 64.34 53.00 49.61 64.76 52.50 48.85 62.03 53.60 50.35 61.47 54.43 51.08 63.24 53.98 49.49 62.86 54.31 48.03 3 0 14.93-999 ?-999 ?-999 ? C2 EDO A 211 mGLY~A 134 61.69 52.32 50.34 62.29 51.76 49.77 60.73 52.00 52.60 59.79 52.33 53.29 60.56 51.81 51.09-999.99-999.99-999.99 1 0 14.58-999 ?-999 ?-999 ? C2 EDO A 211 mCYH~A 135 61.95 51.79 53.07 62.62 51.56 52.37 62.20 53.38 54.91 61.74 53.73 56.01 62.27 51.90 54.49 63.65 51.39 54.79 2 0 12.41-999 ?-999 ?-999 ? C1 EDO A 205 mALA~A 136 62.63 54.24 54.02 62.96 53.83 53.17 61.18 56.18 54.47 60.83 56.92 55.42 62.62 55.66 54.32 63.40 56.48 53.25 2 0 13.62-999 ?-999 ?-999 ? C1 EDO A 205 mLEU~A 137 60.35 55.77 53.52 60.81 55.23 52.81 58.17 55.46 54.70 57.35 56.11 55.32 58.90 56.10 53.54 58.20 55.78 52.20 3 0 14.83-999 ?-999 ?-999 ? C1 EDO A 205 mALA~A 138 58.48 54.21 55.00 59.14 53.81 54.37 58.14 54.30 57.42 57.22 54.50 58.19 57.91 53.51 56.13 58.47 52.10 56.24 2 0 11.90-999 ?-999 ?-999 ? C1 EDO A 205 mTHR~A 139 59.33 54.88 57.54 59.95 54.74 56.77 58.82 56.88 58.75 58.18 57.18 59.74 59.68 55.64 58.72 61.19 56.01 58.72 2 0 10.00-999 ?-999 ?-999 ? C1 EDO A 205 mALA~A 140 58.77 57.58 57.61 59.24 57.14 56.85 56.62 58.69 57.91 56.02 59.50 58.61 58.06 58.88 57.54 58.16 59.52 56.13 2 0 13.29-999 ?-999 ?-999 ? C1 EDO A 205 mPHE~A 141 56.05 57.60 57.43 56.66 56.96 56.96 54.27 56.78 58.97 53.15 56.87 59.42 54.60 57.43 57.62 53.99 56.60 56.50 3 0 13.85-999 ?-999 ?-999 ? C1 EDO A 205 mSER~A 142 55.27 56.20 59.63 56.16 56.38 59.23 55.36 56.05 62.17 54.86 55.70 63.25 55.02 55.36 60.84 55.76 54.04 60.76 2 0 10.56-999 ?-999 ?-999 ? C1 EDO A 205 mILE~A 143 56.25 57.00 62.08 56.56 57.16 61.15 55.59 58.60 63.80 54.68 58.96 63.04 56.73 57.74 63.26 57.97 58.62 62.99 3 0 9.86-999 ?-999 ?-999 ? O1 EDO A 207 mTHR.A 144 55.64 58.87 65.10 56.39 58.40 65.56 55.32 60.98 66.40 54.62 61.87 66.87 54.69 59.76 65.79 53.85 58.99 66.84 2 0 9.21-999 ?-999 ?-999 ? O1 EDO A 207 mARG.A 145 56.64 61.05 66.33 57.05 60.18 66.05 58.67 62.32 65.71 59.01 61.31 65.07 57.42 62.26 66.65 57.83 62.23 68.13 2 0 9.96-999 ?-999 ?-999 ? C1 EDO A 207 mPRO.A 146 59.30 63.49 65.58 58.96 64.23 66.16 61.57 62.73 64.95 61.86 62.42 66.11 60.41 63.64 64.64 60.83 65.09 64.80 3 0 12.38-999 ?-999 ?-999 ? C1 EDO A 207 mVAL^A 147 62.20 62.28 63.87 61.71 62.51 63.03 64.51 62.05 62.95 64.22 62.81 62.00 63.46 61.53 63.93 63.25 60.02 63.71 3 0 11.09-999 ?-999 ?-999 ? O1 EDO A 205 mTHR^A 148 65.75 61.66 63.22 65.88 61.32 64.16 66.86 60.44 61.47 66.82 59.36 62.05 66.82 61.74 62.23 68.20 61.98 62.88 2 0 12.53-999 ?-999 ?-999 ? O1 EDO A 205 mLEU^A 149 66.89 60.58 60.16 66.76 61.53 59.86 68.35 59.65 58.46 68.61 60.68 57.87 67.09 59.45 59.24 65.86 59.21 58.33 3 0 12.49-999 ?-999 ?-999 ? O1 EDO A 205 mLEU^A 150 69.21 58.64 58.51 68.92 57.89 59.11 70.31 57.62 56.63 69.97 56.46 56.84 70.45 58.63 57.76 71.63 58.24 58.66 3 0 14.44-999 ?-999 ?-999 ? O1 EDO A 205 mPHE^A 151 70.51 58.09 55.42 70.82 59.04 55.39 71.65 57.14 53.54 72.16 58.09 52.93 70.28 57.25 54.24 69.24 57.93 53.36 3 0 16.38-999 ?-999 ?-999 ? O1 EDO A 205 mASP.A 152 72.24 55.96 53.63 71.72 55.26 54.12 73.50 55.52 51.52 72.52 54.97 51.00 73.56 55.76 53.03 74.30 54.62 53.69 2 0 15.61-999 ?-999 ?-999 ? C2 EDO A 214 mASP~A 153 74.54 55.99 50.85 75.21 56.47 51.42 73.53 56.48 48.70 72.98 55.95 47.75 74.68 55.82 49.39 74.61 54.33 49.03 2 0 17.60-999 ?-999 ?-999 ? C2 EDO A 214 mTYR~A 154 73.13 57.62 49.23 73.71 57.93 49.99 72.11 58.91 47.32 71.17 58.93 46.54 71.96 58.36 48.74 71.59 59.48 49.69 3 0 20.60-999 ?-999 ?-999 ? C2 EDO A 214 mSER~A 155 73.30 59.35 46.97 73.99 59.32 47.69 73.35 58.69 44.58 73.07 58.90 43.42 73.53 59.85 45.60 74.92 60.51 45.47 2 0 22.81-999 ?-999 ?-999 ? C2 EDO A 214 mGLN~A 156 73.40 57.47 45.08 73.31 57.45 46.08 72.57 56.14 43.08 72.94 55.75 41.97 73.58 56.27 44.23 73.57 54.98 45.05 2 0 22.00-999 ?-999 ?-999 ? C2 EDO A 213 mARG~A 157 71.31 56.46 43.37 71.17 56.70 44.33 69.41 57.71 42.36 69.49 58.53 43.28 70.23 56.44 42.35 69.29 55.24 42.53 2 0 18.70-999 ?-999 ?-999 ? C2 EDO A 211 mARG.A 158 68.61 57.83 41.31 68.65 57.04 40.70 66.30 58.66 41.37 65.42 59.51 41.36 67.75 59.00 41.07 67.86 59.45 39.61 2 0 16.44-999 ?-999 ?-999 ? C2 EDO A 211 mTRP~A 159 66.10 57.37 41.61 66.95 56.84 41.54 64.60 57.07 43.40 63.49 57.01 43.97 64.78 56.77 41.93 64.75 55.24 41.62 3 0 13.27-999 ?-999 ?-999 ? C2 EDO A 211 mGLN~A 160 65.72 57.46 43.98 66.49 57.62 43.36 65.25 59.00 45.78 64.72 59.19 46.87 65.82 57.63 45.41 67.25 57.36 45.93 2 0 15.20-999 ?-999 ?-999 ? C2 EDO A 211 mHIS~A 161 65.30 59.96 44.86 65.47 59.68 43.92 63.63 61.69 45.54 63.33 62.79 46.01 65.11 61.32 45.31 65.87 62.26 44.42 3 0 15.45-999 ?-999 ?-999 ? C2 EDO A 211 mGLN~A 162 62.75 60.69 45.28 63.25 59.93 44.87 60.98 60.56 47.10 59.90 60.72 47.65 61.25 60.67 45.55 60.58 59.46 44.83 2 0 12.05-999 ?-999 ?-999 ? C2 EDO A 211 mVAL~A 163 62.08 60.29 47.76 62.83 60.06 47.14 61.94 61.76 49.74 61.35 61.96 50.79 62.22 60.33 49.22 63.72 59.88 49.58 3 0 14.64-999 ?-999 ?-999 ? C2 EDO A 211 mGLU~A 164 62.41 62.76 49.01 62.72 62.49 48.10 61.03 64.69 49.67 60.74 65.57 50.50 62.45 64.12 49.55 63.37 65.01 48.71 2 0 16.46-999 ?-999 ?-999 ? O2 EDO A 211 mGLU~A 165 60.13 64.12 48.88 60.48 63.39 48.30 58.19 64.48 50.35 57.42 65.33 50.84 58.73 64.59 48.93 57.82 63.79 48.01 2 0 13.95-999 ?-999 ?-999 ? O2 EDO A 211 mPHE~A 166 58.61 63.41 51.02 59.27 62.85 50.52 59.11 63.35 53.51 58.71 63.59 54.65 58.11 63.12 52.37 57.55 61.72 52.43 3 0 15.25-999 ?-999 ?-999 ? O2 EDO A 211 mLEU~A 167 60.40 63.25 53.21 60.58 63.10 52.24 62.04 64.76 54.29 62.74 65.15 55.24 61.45 63.35 54.23 62.56 62.29 53.99 3 0 18.19-999 ?-999 ?-999 ? C1 EDO A 205 mGLY~A 168 61.71 65.51 53.24 61.05 65.08 52.64 63.68 66.82 52.42 64.17 65.81 52.00 62.27 66.82 53.00-999.99-999.99-999.99 1 0 19.69-999 ?-999 ?-999 ? O2 EDO A 211 mALA.A 169 64.31 67.99 52.44 63.77 68.71 52.89 66.71 67.57 52.78 66.70 67.82 53.98 65.66 68.18 51.86 65.95 69.68 51.62 2 0 21.91-999 ?-999 ?-999 ? O2 EDO A 211 mPRO.A 170 67.65 66.79 52.23 67.60 66.60 51.25 69.83 67.19 53.33 70.12 68.02 52.47 68.65 66.29 53.16 69.14 65.02 52.46 3 0 21.70-999 ?-999 ?-999 ? O1 EDO A 205 mLEU^A 171 70.51 67.02 54.47 70.01 66.51 55.18 72.78 66.47 54.14 72.76 65.34 54.59 71.85 67.54 54.65 72.15 67.86 56.12 3 0 22.72-999 ?-999 ?-999 ? O1 EDO A 205 mMETA 172 73.58 66.84 53.14 73.48 67.79 52.85 75.83 65.88 53.29 76.45 66.91 53.43 74.51 65.87 52.55 74.75 66.14 51.06 2 0 21.46-999 ?-999 ?-999 ? C1 EDO A 214 mILE^A 173 76.22 64.70 53.78 75.51 64.00 53.72 78.20 63.40 53.46 78.00 62.19 53.63 77.55 64.45 54.34 77.52 63.98 55.84 3 0 18.36-999 ?-999 ?-999 ? C1 EDO A 214 mGLY.A 174 78.98 63.87 52.51 79.24 64.84 52.60 78.24 62.37 50.76 77.32 63.02 50.27 79.42 63.03 51.42-999.99-999.99-999.99 1 0 18.61-999 ?-999 ?-999 ? C1 EDO A 214 mARG.A 175 78.29 61.05 50.75 79.07 60.68 51.26 76.14 59.92 50.98 75.17 59.30 50.60 77.30 60.24 50.05 77.92 58.91 49.65 2 0 18.26-999 ?-999 ?-999 ? C2 EDO A 214 mLEU^A 176 76.29 60.33 52.22 77.15 60.84 52.37 74.32 61.23 53.39 74.72 62.39 53.50 75.29 60.06 53.27 75.98 59.83 54.62 3 0 16.71-999 ?-999 ?-999 ? C1 EDO A 214 mALA^A 177 73.04 60.92 53.35 72.89 59.94 53.19 71.41 61.83 54.93 71.01 60.78 55.42 71.97 61.90 53.53 70.84 61.68 52.49 2 0 19.41-999 ?-999 ?-999 ? C1 EDO A 214 mALA^A 178 71.41 62.97 55.59 71.89 63.70 55.10 69.51 63.98 56.74 69.52 65.12 56.26 70.79 63.15 56.89 71.76 63.84 57.85 2 0 17.90-999 ?-999 ?-999 ? O1 EDO A 205 mPHE^A 179 68.41 63.35 57.13 68.58 62.43 57.46 66.50 64.18 58.48 66.68 63.38 59.39 67.07 63.94 57.09 66.10 63.02 56.38 3 0 17.09-999 ?-999 ?-999 ? O1 EDO A 205 mGLN^A 180 65.84 65.32 58.63 65.93 65.98 57.88 63.58 65.28 59.43 62.94 66.06 58.75 65.05 65.59 59.80 65.20 67.05 60.23 2 0 16.60-999 ?-999 ?-999 ? O1 EDO A 205 mVAL^A 181 63.10 64.14 59.89 63.70 63.70 60.55 60.70 63.88 60.47 60.85 63.64 61.67 61.79 63.60 59.46 61.90 62.07 59.18 3 0 14.97-999 ?-999 ?-999 ? O1 EDO A 205 mGLU.A 182 59.59 64.38 59.97 59.60 64.52 58.98 57.31 63.79 60.40 57.22 63.34 59.24 58.45 64.69 60.79 58.01 66.11 60.55 2 0 15.71-999 ?-999 ?-999 ? O1 EDO A 207 mPRO.A 183 56.40 63.52 61.33 56.47 64.00 62.21 54.51 63.01 59.78 54.12 64.17 59.78 55.37 62.52 60.94 54.56 62.34 62.21 3 0 14.40-999 ?-999 ?-999 ? O1 EDO A 207 mGLN.A 184 54.28 62.12 58.80 54.68 61.22 59.01 52.28 61.50 57.42 52.38 60.29 57.60 53.52 62.40 57.55 54.40 62.10 56.33 2 0 17.51-999 ?-999 ?-999 ? O1 EDO A 207 mPRO.A 185 51.12 62.09 57.06 51.13 63.09 57.09 50.24 60.61 55.33 51.05 61.11 54.56 49.97 61.26 56.68 48.82 62.27 56.54 3 0 16.66-999 ?-999 ?-999 ? O2 EDO A 211 mILE.A 186 49.61 59.48 55.07 49.02 59.15 55.81 48.78 59.37 52.77 47.59 59.19 52.95 49.79 58.80 53.78 49.55 57.27 53.93 3 0 13.30-999 ?-999 ?-999 ? O2 EDO A 211 mPRO~A 187 49.24 60.03 51.68 50.23 60.18 51.64 47.65 59.30 49.87 48.37 58.46 49.38 48.27 60.48 50.65 49.14 61.35 49.72 3 0 10.95-999 ?-999 ?-999 ? O2 EDO A 211 mPRO~A 188 46.34 59.22 49.77 45.82 59.99 50.14 46.19 57.82 47.69 46.28 56.68 47.20 45.77 58.01 49.15 44.26 58.24 49.25 3 0 9.91-999 ?-999 ?-999 ? O2 EDO A 211 mGLY~A 189 46.47 58.92 47.02 46.40 59.75 47.57 48.24 58.37 45.40 48.66 58.11 44.26 46.83 58.89 45.61-999.99-999.99-999.99 1 0 6.68-999 ?-999 ?-999 ? O2 EDO A 211 mSER~A 190 48.94 58.19 46.52 48.41 58.38 47.34 50.52 56.29 46.75 51.62 55.76 46.76 50.37 57.76 46.53 51.16 58.47 47.62 2 0 5.95-999 ?-999 ?-999 ? O2 EDO A 211 mLEU~A 191 49.38 55.63 46.91 48.54 56.14 46.74 50.10 53.34 46.31 50.88 52.45 46.72 49.41 54.25 47.32 48.02 53.74 47.64 3 0 7.18-999 ?-999 ?-999 ? O2 EDO A 211 mMETA 192 49.83 53.52 45.02 49.18 54.25 44.83 51.99 52.85 44.05 52.75 51.89 44.03 50.49 52.66 43.99 50.00 52.95 42.59 2 0 4.98-999 ?-999 ?-999 ? C2 EDO A 211 mGLN~A 193 52.42 54.09 44.21 51.67 54.75 44.29 54.50 53.83 45.49 55.55 53.19 45.48 53.88 54.40 44.25 54.13 55.91 44.19 2 0 4.78-999 ?-999 ?-999 ? C2 EDO A 211 mLEU~A 194 53.80 54.01 46.60 52.94 54.50 46.44 54.41 52.01 47.91 55.43 51.48 48.32 54.24 53.53 47.90 53.26 53.97 49.00 3 0 8.40-999 ?-999 ?-999 ? C2 EDO A 211 mILE~A 195 53.42 51.31 47.35 52.66 51.87 47.01 54.73 49.39 46.46 55.44 48.44 46.82 53.49 49.84 47.27 52.18 49.23 46.73 3 0 9.34-999 ?-999 ?-999 ? C2 EDO A 211 mARG~A 196 54.98 50.07 45.35 54.32 50.79 45.14 57.40 49.84 45.38 58.28 48.97 45.30 56.13 49.76 44.53 56.25 50.70 43.32 2 0 -8.58-999 ?-999 ?-999 ? C2 EDO A 211s mTHR~A 197 57.49 50.88 46.21 56.67 51.44 46.23 58.92 50.02 48.06 60.04 49.64 48.38 58.74 51.12 47.00 58.83 52.47 47.69 2 0 10.81-999 ?-999 ?-999 ? C2 EDO A 211 mMETA 198 57.84 49.47 48.56 56.99 49.80 48.15 57.97 47.04 49.09 57.87 46.04 49.81 57.96 48.45 49.65 56.89 48.65 50.72 2 0 11.40-999 ?-999 ?-999 ? O1 EDO B 205 mTHR~A 199 58.12 46.98 47.78 58.14 47.88 47.35 59.36 45.65 46.06 59.47 44.75 45.26 58.25 45.65 47.09 56.92 45.22 46.44 2 0 9.93-999 ?-999 ?-999 ? O1 EDO B 205 mSER.A 200 60.24 46.65 46.13 60.02 47.35 46.82 62.71 46.60 46.13 63.11 47.58 46.75 61.41 46.72 45.29 61.42 48.09 44.58 2 0 13.51-999 ?-999 ?-999 ? O1 EDO B 205 mPRO.A 201 63.37 45.43 46.13 63.02 44.76 45.48 65.73 46.10 46.77 65.89 46.48 45.60 64.51 45.21 47.05 64.89 43.73 46.82 3 0 13.15-999 ?-999 ?-999 ? O1 EDO A 203 mGLN.B 8 21.34 36.89 20.74 21.28 35.90 20.65 22.68 38.75 21.67 23.14 39.90 21.65 21.44 38.38 20.87 20.20 38.93 21.56 2 0 10.62-999 ?-999 ?-999 ? O2 EDO B 203 mMETB 9 23.19 37.76 22.39 22.60 36.95 22.44 24.60 38.93 24.16 25.67 39.54 24.38 24.50 37.85 23.06 25.58 38.07 22.01 2 0 9.25-999 ?-999 ?-999 ? O2 EDO B 203 mARG.B 10 23.51 39.09 24.88 22.77 38.49 24.60 24.06 39.63 27.30 23.77 38.54 27.79 23.42 40.08 25.99 21.95 40.40 26.23 2 0 -5.63-999 ?-999 ?-999 ? O2 EDO B 203s mPRO.B 11 24.94 40.46 27.90 25.11 41.33 27.42 24.54 39.88 30.28 23.73 40.74 30.48 25.58 40.06 29.18 26.51 41.22 29.51 3 0 -4.76-999 ?-999 ?-999 ? O2 EDO B 203s mGLU.B 12 24.59 38.75 30.96 25.34 38.15 30.69 24.06 38.95 33.36 25.24 38.93 33.67 23.58 38.46 32.00 23.26 36.95 32.07 2 0 -3.56-999 ?-999 ?-999 ? O2 EDO B 203s mLEU.B 13 23.11 39.44 34.14 22.24 39.55 33.67 23.42 38.44 36.39 22.44 37.75 36.51 23.34 39.77 35.57 22.23 40.72 36.06 3 0 4.97-999 ?-999 ?-999 ? C1 EDO B 203 mTHR.B 14 24.59 38.08 36.90 25.31 38.75 36.80 24.31 36.76 39.04 24.53 35.78 39.75 24.74 36.76 37.56 26.19 36.19 37.44 2 0 8.47-999 ?-999 ?-999 ? O2 EDO B 203 mMETB 15 23.68 37.83 39.51 23.61 38.59 38.85 21.66 37.45 40.90 20.95 37.67 39.94 23.14 37.85 40.89 23.37 39.19 41.62 2 0 9.97-999 ?-999 ?-999 ? C1 EDO B 203 mPRO~B 16 21.19 36.82 42.01 21.86 36.62 42.72 18.85 37.69 42.27 19.31 38.79 42.50 19.78 36.48 42.12 19.73 35.64 43.41 3 0 11.58-999 ?-999 ?-999 ? C1 EDO B 203 mPRO~B 17 17.54 37.46 42.20 17.29 36.50 42.30 16.55 39.70 43.03 16.51 40.86 42.63 16.57 38.55 42.01 15.24 37.81 41.92 3 0 11.20-999 ?-999 ?-999 ? O1 EDO B 203 mALA~B 18 16.59 39.38 44.32 16.63 38.39 44.50 17.86 41.24 45.27 17.84 42.48 45.44 16.59 40.39 45.36 16.48 39.74 46.74 2 0 13.73-999 ?-999 ?-999 ? C1 EDO B 203 mGLU~B 19 18.98 40.57 45.00 18.84 39.59 44.86 20.32 42.13 43.68 20.76 43.29 43.75 20.28 41.22 44.91 21.40 40.19 44.90 2 0 12.45-999 ?-999 ?-999 ? C1 EDO B 203 mALA~B 20 19.82 41.60 42.58 19.54 40.65 42.68 18.84 43.62 41.51 19.14 44.67 40.96 19.70 42.38 41.33 19.16 41.53 40.21 2 0 8.84-999 ?-999 ?-999 ? C1 EDO B 203 mGLU~B 21 17.76 43.49 42.26 17.65 42.58 42.67 17.52 45.67 43.29 17.39 46.87 43.05 16.83 44.61 42.46 15.53 44.16 43.16 2 0 10.68-999 ?-999 ?-999 ? O1 EDO B 203 mALA~B 22 18.33 45.22 44.24 18.41 44.22 44.26 20.03 46.95 44.33 20.17 48.14 44.48 19.03 46.14 45.15 19.75 45.38 46.24 2 0 13.09-999 ?-999 ?-999 ? C1 EDO B 203 mLEU~B 23 20.70 46.24 43.44 20.46 45.27 43.42 21.03 47.90 41.66 21.49 49.07 41.53 21.68 46.87 42.55 22.33 45.80 41.67 3 0 10.72-999 ?-999 ?-999 ? C1 EDO B 203 mARG~B 24 19.94 47.48 41.04 19.75 46.51 41.21 18.74 49.66 40.89 18.85 50.77 40.34 19.11 48.37 40.18 17.83 47.66 39.72 2 0 9.50-999 ?-999 ?-999 ? C1 EDO B 203 mMETB 25 18.27 49.50 42.12 18.23 48.56 42.43 18.99 51.56 43.25 18.84 52.77 43.24 17.85 50.64 42.91 17.15 50.18 44.17 2 0 13.15-999 ?-999 ?-999 ? O1 EDO B 203 mALA~B 26 20.15 50.97 43.56 20.15 49.98 43.57 21.73 52.58 42.63 22.13 53.75 42.73 21.33 51.77 43.86 22.46 50.90 44.31 2 0 14.30-999 ?-999 ?-999 ? C1 EDO B 203 mTYR~B 27 21.70 51.91 41.47 21.37 50.97 41.57 21.17 53.62 39.79 21.57 54.68 39.27 22.13 52.51 40.20 22.27 51.45 39.10 3 0 12.26-999 ?-999 ?-999 ? C1 EDO B 203 mGLU~B 28 19.90 53.40 40.07 19.70 52.50 40.45 19.10 55.69 40.65 18.89 56.77 40.15 18.90 54.45 39.83 17.48 53.90 40.03 2 0 13.62-999 ?-999 ?-999 ? O1 EDO B 203 mGLU~B 29 19.53 55.53 41.90 19.66 54.58 42.17 21.11 57.40 42.47 21.25 58.57 42.72 19.78 56.70 42.77 19.76 56.33 44.24 2 0 -13.75-999 ?-999 ?-999 ? O3 SO4 B 202s mALA~B 30 22.04 56.67 41.87 21.70 55.76 41.62 23.44 57.99 40.33 22.66 57.77 39.42 23.41 57.14 41.61 24.35 55.90 41.49 2 0 10.47-999 ?-999 ?-999 ? O3 SO4 B 202 mGLU.B 31 24.32 59.00 40.26 24.75 59.29 41.12 25.90 59.04 38.44 26.03 58.79 37.26 24.60 59.60 38.99 24.69 61.12 39.08 2 0 7.81-999 ?-999 ?-999 ? O3 SO4 B 202 mVAL^B 32 26.85 58.83 39.33 26.61 59.05 40.27 28.34 56.97 39.59 28.24 56.80 40.79 28.14 58.33 38.96 29.30 59.32 39.35 3 0 5.96-999 ?-999 ?-999 ? O2 EDO B 213 mILE^B 33 28.65 56.01 38.73 28.78 56.35 37.80 30.20 54.12 38.76 30.71 54.36 37.68 28.80 54.60 39.11 27.76 53.72 38.37 3 0 5.93-999 ?-999 ?-999 ? O2 EDO B 213 mLEU^B 34 30.82 53.46 39.72 30.31 53.43 40.59 31.94 51.35 39.84 31.53 50.97 40.92 32.10 52.82 39.55 33.19 53.38 40.48 3 0 4.99-999 ?-999 ?-999 ? O2 EDO B 213 mGLU^B 35 32.33 50.53 38.88 32.63 50.98 38.04 33.74 48.51 38.89 34.51 48.90 38.06 32.32 49.10 39.04 31.43 48.38 37.98 2 0 8.47-999 ?-999 ?-999 ? O2 EDO B 213 mTYR^B 36 33.95 47.46 39.66 33.25 47.34 40.37 34.47 45.23 39.10 33.76 44.58 39.83 35.07 46.55 39.53 35.79 46.40 40.85 3 0 10.72-999 ?-999 ?-999 ? C2 EDO B 213 mGLY.B 37 34.76 44.88 37.85 35.44 45.47 37.40 32.99 44.22 36.36 31.98 44.72 36.89 34.19 43.77 37.17-999.99-999.99-999.99 1 0 7.85-999 ?-999 ?-999 ? O1 EDO B 212 mSER.B 38 33.10 43.98 35.07 33.96 43.53 34.85 31.19 43.15 33.67 31.57 41.96 33.71 32.06 44.32 34.09 32.68 45.03 32.89 2 0 7.27-999 ?-999 ?-999 ? O1 EDO B 212 mGLY~B 39 29.96 43.48 33.32 29.75 44.46 33.44 27.59 42.97 32.80 27.30 44.10 32.39 29.00 42.48 32.81-999.99-999.99-999.99 1 0 6.71-999 ?-999 ?-999 ? O1 EDO B 212 mGLY~B 40 26.73 42.11 33.29 27.17 41.28 33.63 24.99 43.61 34.11 24.11 44.35 33.74 25.30 42.35 33.35-999.99-999.99-999.99 1 0 -4.17-999 ?-999 ?-999 ? C2 EDO B 203s mSER~B 41 25.75 43.87 35.16 26.50 43.23 35.33 25.73 46.30 35.18 25.06 47.30 35.33 25.47 45.05 35.98 26.28 45.09 37.26 2 0 6.01-999 ?-999 ?-999 ? C1 EDO B 203 mTHR~B 42 26.74 46.22 34.32 27.20 45.33 34.31 25.99 47.68 32.52 25.78 48.88 32.20 27.12 47.32 33.47 28.39 47.00 32.66 2 0 7.59-999 ?-999 ?-999 ? C2 EDO B 203 mVAL~B 43 25.26 46.64 32.12 25.55 45.78 32.53 22.99 47.50 31.85 22.34 48.38 31.30 24.15 46.79 31.15 23.72 45.46 30.56 3 0 4.95-999 ?-999 ?-999 ? C2 EDO B 203 mVAL~B 44 22.82 47.15 33.10 23.48 46.47 33.42 21.98 49.21 34.00 21.03 50.01 33.85 21.75 47.71 33.92 21.70 47.08 35.33 3 0 5.00-999 ?-999 ?-999 ? C1 EDO B 203 mALA~B 45 23.25 49.58 34.19 23.89 48.81 34.24 23.49 51.70 32.96 23.02 52.85 32.88 23.64 50.99 34.30 25.12 51.15 34.85 2 0 8.64-999 ?-999 ?-999 ? C1 EDO B 203 mALA~B 46 23.90 51.01 31.90 24.16 50.07 32.12 22.55 52.00 30.08 22.39 52.94 29.28 23.94 51.58 30.53 24.53 50.58 29.53 2 0 9.35-999 ?-999 ?-999 ? C1 EDO B 203 mGLU~B 47 21.56 51.31 30.64 21.87 50.72 31.39 19.40 52.49 30.92 18.26 52.81 30.57 20.16 51.41 30.19 19.44 50.10 30.34 2 0 8.54-999 ?-999 ?-999 ? O1 EDO B 203 mLEU.B 48 20.05 53.04 31.92 20.95 52.63 32.10 20.05 55.42 32.11 21.24 55.52 31.77 19.50 54.14 32.69 19.87 54.05 34.17 3 0 11.00-999 ?-999 ?-999 ? O1 EDO B 203 mPRO.B 49 19.19 56.43 31.98 18.24 56.26 32.24 20.42 58.51 32.50 20.15 58.41 33.70 19.71 57.67 31.45 18.45 58.39 31.01 3 0 14.55-999 ?-999 ?-999 ? O1 EDO B 203 mGLY.B 50 21.30 59.35 31.99 21.48 59.19 31.01 23.01 59.91 33.73 23.30 60.55 34.74 21.94 60.40 32.77-999.99-999.99-999.99 1 0 11.89-999 ?-999 ?-999 ? O3 SO4 B 202 mLYS.B 51 23.57 58.75 33.44 23.20 58.33 32.61 26.03 58.30 33.68 26.22 58.28 32.47 24.64 58.17 34.29 24.39 56.67 34.56 2 0 10.22-999 ?-999 ?-999 ? O3 SO4 B 202 mHIS^B 52 27.00 58.30 34.57 26.69 58.38 35.51 28.99 56.91 34.79 29.04 56.74 36.00 28.40 58.19 34.20 29.17 59.42 34.67 3 0 -7.29-999 ?-999 ?-999 ? C1 EDO B 206s mVAL^B 53 29.38 55.99 33.92 29.41 56.30 32.98 31.16 54.30 33.95 31.56 54.48 32.78 29.74 54.64 34.36 28.77 53.57 33.77 3 0 6.41-999 ?-999 ?-999 ? O2 EDO B 206 mTHR^B 54 31.93 53.88 34.94 31.52 53.96 35.84 33.36 51.93 35.26 33.00 51.67 36.41 33.27 53.33 34.71 34.37 54.20 35.35 2 0 4.57-999 ?-999 ?-999 ? O2 EDO B 206s mSER^B 55 33.85 51.01 34.43 34.14 51.37 33.55 35.33 49.04 34.56 35.79 48.92 33.42 33.93 49.60 34.82 32.85 48.78 34.10 2 0 7.68-999 ?-999 ?-999 ? O2 EDO B 206 mVAL^B 56 35.99 48.72 35.66 35.45 48.86 36.49 37.28 46.71 35.45 36.59 45.99 36.16 37.36 48.21 35.69 38.06 48.50 37.06 3 0 7.92-999 ?-999 ?-999 ? C1 EDO B 210 mGLU^B 57 38.06 46.26 34.49 38.69 46.96 34.14 39.37 44.28 33.70 40.17 44.85 32.97 37.98 44.88 34.00 37.14 44.85 32.73 2 0 8.36-999 ?-999 ?-999 ? O2 EDO B 212 mSER.B 58 39.60 43.12 34.24 38.82 42.75 34.76 41.01 41.52 32.91 42.10 41.15 32.51 40.90 42.45 34.10 41.27 41.65 35.35 2 0 -7.48-999 ?-999 ?-999 ? O2 EDO B 212s mASP~B 59 39.88 41.04 32.45 39.07 41.40 32.93 39.73 40.82 30.04 38.68 41.40 29.72 39.83 40.07 31.34 38.64 39.13 31.57 2 0 -5.20-999 ?-999 ?-999 ? O2 EDO B 212s mARG~B 60 40.85 40.88 29.31 41.60 40.33 29.67 39.92 41.27 27.04 39.32 42.12 26.38 40.93 41.67 28.09 42.32 41.72 27.50 2 0 4.67-999 ?-999 ?-999 ? O1 EDO B 214s mALA~B 61 39.68 39.98 26.94 40.14 39.43 27.63 37.37 39.71 26.25 36.56 39.98 25.39 38.81 39.46 25.88 39.04 37.96 25.61 2 0 4.00-999 ?-999 ?-999 ? O1 EDO B 214 mTRP~B 62 37.08 39.67 27.54 37.84 39.40 28.13 35.48 41.51 27.87 34.41 41.93 27.45 35.74 40.01 28.03 35.54 39.56 29.49 3 0 5.62-999 ?-999 ?-999 ? C2 EDO B 212 mALA~B 63 36.49 42.31 28.16 37.30 41.84 28.50 36.08 44.10 26.52 35.31 45.01 26.22 36.39 43.77 27.97 37.67 44.51 28.44 2 0 4.94-999 ?-999 ?-999 ? C2 EDO B 207 mARG~B 64 36.70 43.36 25.62 37.28 42.65 26.02 35.06 43.26 23.78 34.40 43.97 22.99 36.51 43.59 24.17 37.53 42.76 23.39 2 0 -3.60-999 ?-999 ?-999 ? O2 EDO B 207s mMETB 65 34.54 42.21 24.39 35.17 41.75 25.01 32.15 42.77 24.68 31.14 43.02 24.06 33.17 41.77 24.16 32.92 40.36 24.71 2 0 7.39-999 ?-999 ?-999 ? O2 EDO B 207 mMETB 66 32.43 43.36 25.83 33.31 43.09 26.23 31.55 45.58 25.62 30.52 46.22 25.43 31.56 44.31 26.47 32.03 44.65 27.93 2 0 8.26-999 ?-999 ?-999 ? O2 EDO B 207 mLYS~B 67 32.72 45.95 25.11 33.48 45.34 25.34 32.05 46.96 22.97 31.38 47.88 22.47 32.83 47.16 24.29 34.29 47.49 24.01 2 0 -6.71-999 ?-999 ?-999 ? O2 EDO B 207s mALA~B 68 32.08 45.73 22.47 32.60 45.08 23.03 29.91 45.44 21.41 29.15 45.97 20.59 31.42 45.40 21.19 31.88 43.99 20.65 2 0 8.56-999 ?-999 ?-999 ? O2 EDO B 207 mTRP~B 69 29.49 44.91 22.55 30.22 44.55 23.13 27.53 46.29 23.07 26.42 46.57 22.59 28.08 44.87 22.91 27.79 44.02 24.17 3 0 10.86-999 ?-999 ?-999 ? C2 EDO B 203 mLEU~B 70 28.31 47.19 23.69 29.20 46.82 23.97 27.89 49.40 22.65 27.08 50.27 22.47 27.90 48.57 23.94 28.80 49.25 24.99 3 0 11.42-999 ?-999 ?-999 ? C2 EDO B 203 mALA~B 71 28.77 49.06 21.73 29.43 48.37 22.04 27.47 49.26 19.65 26.86 50.06 18.95 28.76 49.65 20.38 30.01 49.20 19.59 2 0 11.97-999 ?-999 ?-999 ? O2 EDO B 207 mALA~B 72 27.07 48.01 19.81 27.63 47.49 20.45 24.60 47.95 19.80 23.53 48.00 19.21 25.89 47.47 19.12 25.92 45.94 19.09 2 0 13.85-999 ?-999 ?-999 ? C2 EDO B 203 mASN~B 73 24.74 48.28 21.08 25.70 48.27 21.38 23.90 49.84 22.81 24.19 49.70 24.01 23.59 48.63 21.96 23.24 47.47 22.89 2 0 11.37-999 ?-999 ?-999 ? C2 EDO B 203 mPRO.B 74 23.89 51.02 22.18 23.50 51.02 21.26 23.66 52.52 24.13 22.48 52.23 24.21 24.42 52.20 22.86 24.19 53.31 21.83 3 0 13.17-999 ?-999 ?-999 ? C2 EDO B 203 mPRO.B 75 24.34 53.13 25.11 25.31 53.28 24.94 22.55 54.54 26.15 22.45 55.23 25.12 23.66 53.53 26.34 24.77 54.15 27.19 3 0 12.26-999 ?-999 ?-999 ? C2 EDO B 203 mALA.B 76 21.70 54.58 27.16 21.94 53.91 27.87 20.99 56.92 27.15 22.18 57.26 27.23 20.55 55.47 27.24 19.80 55.27 28.52 2 0 13.34-999 ?-999 ?-999 ? O1 EDO B 203 mGLU.B 77 20.00 57.76 26.98 19.09 57.35 27.02 21.04 59.82 27.91 20.65 59.78 29.05 20.26 59.19 26.77 18.96 59.97 26.56 2 0 16.73-999 ?-999 ?-999 ? O2 EDO B 206 mGLY.B 78 22.15 60.44 27.54 22.36 60.33 26.57 23.86 60.32 29.34 24.50 60.81 30.25 22.96 61.20 28.49-999.99-999.99-999.99 1 0 14.01-999 ?-999 ?-999 ? O3 SO4 B 202 mTHR.B 79 23.88 59.03 29.03 23.25 58.79 28.29 26.03 57.75 28.92 26.05 57.54 27.70 24.76 58.06 29.70 23.99 56.76 30.04 2 0 11.40-999 ?-999 ?-999 ? O2 EDO B 206 mGLU^B 80 27.10 57.71 29.68 26.93 57.97 30.63 28.92 56.15 29.96 28.82 56.14 31.20 28.41 57.34 29.17 29.35 58.53 29.30 2 0 8.17-999 ?-999 ?-999 ? O2 EDO B 206 mVAL^B 81 29.43 55.15 29.25 29.40 55.31 28.26 31.40 53.70 29.37 31.65 53.53 28.17 29.98 53.95 29.85 29.15 52.69 29.54 3 0 7.09-999 ?-999 ?-999 ? O2 EDO B 206 mASN^B 82 32.35 53.69 30.30 32.01 53.87 31.22 34.26 52.10 30.56 34.37 51.94 31.78 33.75 53.42 29.99 34.64 54.56 30.45 2 0 -4.97-999 ?-999 ?-999 ? O2 EDO B 206s mILE^B 83 34.49 51.14 29.68 34.23 51.40 28.75 36.60 50.02 30.03 37.17 50.37 29.01 35.08 49.84 30.06 34.69 48.70 29.07 3 0 7.66-999 ?-999 ?-999 ? O2 EDO B 206 mVAL^B 84 37.25 49.83 31.17 36.67 49.51 31.91 39.42 48.78 31.52 39.49 48.31 32.63 38.68 50.08 31.29 38.94 51.00 32.46 3 0 6.05-999 ?-999 ?-999 ? O2 EDO B 210 mTRP^B 85 39.98 48.20 30.48 39.81 48.65 29.60 42.07 47.36 31.45 42.79 48.30 31.08 40.80 46.98 30.68 41.14 46.26 29.39 3 0 -5.03-999 ?-999 ?-999 ? O1 EDO B 207s mTHR.B 86 42.28 46.64 32.55 41.63 45.89 32.65 44.19 45.67 33.63 43.75 44.62 34.08 43.33 46.90 33.51 42.72 47.36 34.89 2 0 -3.66-999 ?-999 ?-999 ? C1 EDO B 209s mASP.B 87 45.42 45.82 33.16 45.66 46.78 33.04 46.93 44.17 34.16 47.61 44.90 34.84 46.32 44.68 32.85 47.40 45.11 31.89 2 0 -3.84-999 ?-999 ?-999 ? C1 EDO B 209s mILE.B 88 46.56 42.93 34.50 45.87 42.57 33.89 47.74 40.85 35.14 47.86 39.85 35.85 47.12 42.18 35.65 46.10 41.94 36.76 3 0 7.21-999 ?-999 ?-999 ? O1 EDO B 209 mGLY.B 89 48.09 40.88 33.86 47.95 41.77 33.42 47.60 38.87 32.46 46.42 39.11 32.55 48.63 39.73 33.17-999.99-999.99-999.99 1 0 -9.08-999 ?-999 ?-999 ? C1 EDO B 209s mPRO.B 90 48.07 37.82 31.76 49.06 37.77 31.66 46.16 36.32 32.25 46.53 36.05 33.39 47.13 36.86 31.20 48.04 35.76 30.67 3 0 -7.30-999 ?-999 ?-999 ? O2 EDO B 214s mTHR.B 91 44.91 36.16 31.83 44.77 36.42 30.88 43.26 34.38 32.12 43.34 34.10 30.93 43.86 35.67 32.67 42.79 36.77 32.88 2 0 -7.70-999 ?-999 ?-999 ? O2 EDO B 214s mGLY.B 92 42.69 33.58 33.00 42.61 33.96 33.93 40.74 32.29 32.37 40.13 33.35 32.24 42.22 32.27 32.63-999.99-999.99-999.99 1 0 7.60-999 ?-999 ?-999 ? O2 EDO B 212 mASP.B 93 40.19 31.09 32.36 40.81 30.37 32.68 37.78 31.68 32.63 36.75 32.05 32.06 38.80 30.84 31.92 38.44 29.36 32.05 2 0 6.41-999 ?-999 ?-999 ? C2 EDO B 212 mTRP.B 94 38.11 32.04 33.87 39.07 31.86 34.11 37.57 34.03 35.26 37.00 34.56 36.20 37.14 32.66 34.78 36.83 31.70 35.94 3 0 4.63-999 ?-999 ?-999 ? O2 EDO B 212 mGLY.B 95 38.57 34.62 34.59 38.98 34.01 33.91 40.15 36.23 35.86 40.62 37.33 36.10 38.99 36.03 34.86-999.99-999.99-999.99 1 0 -3.53-999 ?-999 ?-999 ? O2 EDO B 212s mHIS.B 96 40.59 35.12 36.44 40.11 34.30 36.14 43.01 35.13 36.64 43.08 34.45 35.63 41.70 35.15 37.42 41.69 33.93 38.34 3 0 -4.13-999 ?-999 ?-999 ? O1 EDO B 204s mPRO.B 97 44.07 35.81 37.15 43.87 36.36 37.96 45.90 34.25 36.40 45.76 33.51 37.36 45.41 35.68 36.47 46.36 36.48 37.36 3 0 5.08-999 ?-999 ?-999 ? C2 EDO B 204 mVAL.B 98 46.47 33.91 35.26 46.49 34.65 34.59 48.12 32.24 36.05 48.26 31.12 36.57 47.01 32.56 35.02 47.52 32.44 33.58 3 0 6.66-999 ?-999 ?-999 ? C2 EDO B 204 mSER.B 99 48.89 33.26 36.34 48.63 34.09 35.86 50.21 34.51 37.96 49.42 35.45 37.75 50.02 33.16 37.29 51.33 32.77 36.57 2 0 6.47-999 ?-999 ?-999 ? C2 EDO B 204 mASP.B 100 51.28 34.60 38.75 51.81 33.75 38.83 52.67 36.63 38.64 53.34 37.48 39.18 51.64 35.84 39.44 52.04 35.63 40.92 2 0 -6.21-999 ?-999 ?-999 ? O1 EDO A 204s mALA.B 101 52.73 36.38 37.33 52.05 35.72 37.00 53.72 38.55 36.65 54.79 39.17 36.73 53.72 37.04 36.47 53.51 36.72 34.99 2 0 8.83-999 ?-999 ?-999 ? O1 EDO A 204 mLYS~B 102 52.55 39.14 36.69 51.78 38.50 36.69 52.10 41.17 38.07 51.44 42.21 38.20 52.44 40.62 36.72 51.42 41.14 35.70 2 0 10.86-999 ?-999 ?-999 ? O1 EDO B 209 mTRP~B 103 52.58 40.49 39.11 53.11 39.68 38.83 52.64 42.42 40.81 51.93 43.05 41.59 52.32 40.93 40.52 53.02 40.01 41.54 3 0 8.75-999 ?-999 ?-999 ? C1 EDO B 205 mARG~B 104 53.65 42.96 40.15 54.10 42.34 39.51 52.94 45.32 39.90 52.89 46.46 40.33 54.04 44.38 40.37 55.37 44.73 39.74 2 0 10.42-999 ?-999 ?-999 ? O1 EDO B 205 mSER~B 105 52.04 44.82 39.05 52.18 43.86 38.82 49.63 45.49 39.24 48.65 46.20 39.00 50.94 45.67 38.53 50.72 45.39 37.05 2 0 7.89-999 ?-999 ?-999 ? O1 EDO B 209 mTYR~B 106 49.58 44.49 40.13 50.44 44.01 40.29 47.62 45.34 41.44 46.42 45.46 41.24 48.34 44.16 40.80 48.50 43.03 41.80 3 0 9.26-999 ?-999 ?-999 ? C1 EDO B 205 mPRO~B 107 48.34 46.22 42.15 49.32 46.04 42.20 46.98 48.34 41.83 46.06 49.12 42.23 47.65 47.37 42.78 48.76 48.04 43.59 3 0 8.86-999 ?-999 ?-999 ? O1 EDO B 210 mASP~B 108 47.35 48.27 40.58 48.11 47.63 40.44 45.19 48.79 39.49 44.42 49.67 39.26 46.69 49.05 39.53 47.24 48.76 38.16 2 0 5.09-999 ?-999 ?-999 ? O1 EDO B 210 mTYR~B 109 44.81 47.56 39.71 45.55 46.94 39.97 42.50 47.83 40.60 41.55 48.53 40.21 43.41 47.16 39.58 43.29 45.62 39.62 3 0 6.43-999 ?-999 ?-999 ? O1 EDO B 210 mPRO~B 110 42.79 47.70 41.94 43.53 47.09 42.23 42.16 50.00 42.76 41.20 50.81 42.99 41.97 48.49 42.84 42.37 47.97 44.23 3 0 9.07-999 ?-999 ?-999 ? O1 EDO B 210 mLEU~B 111 43.38 50.42 42.52 44.00 49.69 42.20 43.80 52.75 41.50 43.58 53.92 41.68 43.75 51.83 42.72 45.12 51.87 43.45 3 0 8.06-999 ?-999 ?-999 ? O1 EDO B 210 mALA~B 112 44.09 52.28 40.28 44.08 51.28 40.18 43.22 54.17 38.90 43.38 55.37 38.58 44.41 53.26 39.20 44.94 52.56 37.90 2 0 -4.99-999 ?-999 ?-999 ? O1 EDO B 210s mVAL~B 113 42.03 53.59 38.95 42.05 52.64 39.28 40.56 55.58 39.35 40.02 56.57 38.88 40.80 54.31 38.54 39.53 53.37 38.55 3 0 5.79-999 ?-999 ?-999 ? C1 EDO B 213 mTRP~B 114 41.06 55.56 40.56 41.53 54.70 40.76 41.80 57.86 41.10 41.64 58.98 41.60 40.92 56.69 41.51 41.19 56.22 42.94 3 0 6.05-999 ?-999 ?-999 ? C2 EDO B 213 mARG~B 115 42.67 57.64 40.13 42.71 56.70 39.80 43.24 59.02 38.14 44.03 59.68 37.47 43.50 58.75 39.62 45.01 58.49 39.79 2 0 7.55-999 ?-999 ?-999 ? O1 EDO A 211s mTHR.B 116 42.12 58.53 37.63 41.51 58.08 38.28 41.79 60.14 35.83 41.47 61.00 36.65 41.86 58.67 36.19 40.55 58.01 35.65 2 0 -5.92-999 ?-999 ?-999 ? O1 EDO B 213s mGLU.B 117 42.11 60.40 34.58 42.47 59.61 34.08 40.43 62.04 33.93 39.67 61.20 33.51 41.93 61.75 34.01 42.58 61.84 32.63 2 0 -5.73-999 ?-999 ?-999 ? O1 EDO B 206s mGLY.B 118 40.01 63.20 34.41 40.76 63.77 34.75 37.74 62.76 35.42 36.54 62.44 35.21 38.57 63.58 34.43-999.99-999.99-999.99 1 0 -4.05-999 ?-999 ?-999 ? O1 EDO B 206s mPHE.B 119 38.42 62.34 36.46 39.40 62.56 36.42 36.50 62.29 37.97 36.43 63.50 38.19 37.79 61.63 37.56 38.75 61.53 38.74 3 0 -3.39-999 ?-999 ?-999 ? O1 EDO B 213s mARG.B 120 35.49 61.45 38.08 35.70 60.54 37.73 33.94 61.03 39.93 34.08 59.81 39.97 34.20 61.82 38.66 33.08 61.61 37.66 2 0 3.69-999 ?-999 ?-999 ? O2 SO4 B 202s mHIS.B 121 33.61 61.73 41.01 33.48 62.71 40.85 32.27 60.06 42.22 31.16 60.45 41.90 33.46 61.04 42.29 33.33 62.03 43.47 3 0 3.86-999 ?-999 ?-999 ? O2 SO4 B 202s mPRO.B 122 32.49 58.78 42.54 33.42 58.49 42.78 30.29 58.22 43.55 30.61 58.77 44.60 31.30 57.92 42.49 31.83 56.52 42.73 3 0 4.48-999 ?-999 ?-999 ? O2 EDO B 213 mASP.B 123 29.05 57.82 43.26 28.94 57.53 42.31 27.80 56.41 44.80 27.51 56.22 45.98 27.96 57.81 44.21 26.67 58.26 43.55 2 0 -7.63-999 ?-999 ?-999 ? O2 EDO B 211s mVAL^B 124 28.01 55.44 43.92 28.20 55.80 43.01 29.22 53.36 43.65 29.72 53.77 42.62 27.98 54.01 44.26 26.71 53.29 43.72 3 0 8.71-999 ?-999 ?-999 ? O2 EDO B 213 mVAL^B 125 29.71 52.37 44.37 29.23 52.26 45.24 30.43 50.07 44.11 30.04 49.65 45.15 30.83 51.52 43.95 32.10 51.80 44.81 3 0 8.34-999 ?-999 ?-999 ? O2 EDO B 213 mLEU^B 126 30.50 49.33 43.01 30.76 49.85 42.20 31.54 47.14 42.94 32.38 47.38 42.06 30.22 47.89 43.01 29.36 47.52 41.82 3 0 11.00-999 ?-999 ?-999 ? O2 EDO B 213 mVAL^B 127 31.71 46.26 43.92 30.94 46.24 44.56 32.41 44.03 43.65 31.74 43.31 44.41 32.88 45.41 44.05 33.48 45.44 45.50 3 0 13.06-999 ?-999 ?-999 ? O2 EDO B 213 mASP.B 128 32.73 43.68 42.41 33.33 44.35 41.96 33.29 41.87 40.82 32.97 41.28 39.78 32.25 42.44 41.78 30.93 42.69 41.06 2 0 10.32-999 ?-999 ?-999 ? O1 EDO B 212 mGLY.B 129 34.54 42.02 41.19 34.65 42.41 42.11 36.74 40.90 41.04 36.47 39.97 41.81 35.65 41.64 40.33-999.99-999.99-999.99 1 0 8.84-999 ?-999 ?-999 ? O2 EDO B 212 mARG.B 130 37.97 41.27 40.74 37.99 41.96 40.01 39.58 41.63 42.55 39.13 42.78 42.65 39.17 40.71 41.41 40.34 40.56 40.46 2 0 6.92-999 ?-999 ?-999 ? O1 EDO B 204 mPHE~B 131 40.47 41.13 43.39 40.70 40.18 43.18 39.92 42.62 45.32 39.97 43.82 45.64 41.03 41.93 44.51 42.01 43.01 44.00 3 0 8.01-999 ?-999 ?-999 ? O1 EDO B 204 mARG~B 132 38.87 41.86 45.62 39.00 40.88 45.48 37.85 43.29 47.38 37.42 44.46 47.51 37.62 42.52 46.12 36.46 41.50 46.28 2 0 10.40-999 ?-999 ?-999 ? O1 EDO B 204 mVAL~B 133 38.55 42.70 48.34 38.89 41.79 48.10 39.64 44.64 49.39 39.37 45.71 49.92 38.78 43.40 49.64 39.37 42.48 50.73 3 0 11.37-999 ?-999 ?-999 ? C1 EDO B 205 mGLY~B 134 40.60 44.50 48.51 40.68 43.57 48.16 40.70 46.73 47.46 40.97 47.91 47.74 41.47 45.59 48.07-999.99-999.99-999.99 1 0 10.13-999 ?-999 ?-999 ? C1 EDO B 205 mCYH~B 135 39.73 46.40 46.62 39.60 45.42 46.48 38.08 48.14 46.99 37.88 49.34 46.91 38.92 47.44 45.96 37.99 46.82 44.93 2 0 12.54-999 ?-999 ?-999 ? C2 EDO B 213 mALA~B 136 37.59 47.40 47.97 37.82 46.43 47.91 37.57 48.95 49.89 37.10 50.04 50.23 36.77 47.99 49.02 36.10 46.92 49.87 2 0 13.74-999 ?-999 ?-999 ? C2 EDO B 213 mLEU~B 137 38.82 48.58 50.20 39.11 47.71 49.81 40.15 50.62 50.21 40.28 51.74 50.70 39.66 49.43 51.05 40.80 48.65 51.68 3 0 14.29-999 ?-999 ?-999 ? C1 EDO B 205 mALA~B 138 40.39 50.41 48.93 40.25 49.47 48.63 39.77 52.59 48.03 40.06 53.80 47.97 40.83 51.51 48.06 41.10 51.01 46.59 2 0 12.03-999 ?-999 ?-999 ? C2 EDO B 213 mTHR~B 139 38.51 52.15 48.01 38.42 51.15 48.03 37.31 53.85 49.29 37.23 55.08 49.33 37.37 53.09 47.96 36.05 52.32 47.71 2 0 10.10-999 ?-999 ?-999 ? C2 EDO B 213 mALA~B 140 37.38 53.09 50.39 37.47 52.11 50.22 38.33 54.82 51.94 38.02 55.90 52.47 37.31 53.70 51.72 37.46 52.65 52.82 2 0 13.38-999 ?-999 ?-999 ? C2 EDO B 213 mPHE~B 141 39.53 54.57 51.47 39.57 53.69 50.99 40.78 56.58 50.58 41.48 57.58 50.77 40.67 55.49 51.63 41.98 54.68 51.74 3 0 13.82-999 ?-999 ?-999 ? C2 EDO B 213 mSER~B 142 40.05 56.40 49.48 39.45 55.61 49.51 39.03 58.35 48.21 39.23 59.39 47.62 40.15 57.33 48.34 40.25 56.54 47.07 2 0 10.49-999 ?-999 ?-999 ? C2 EDO B 213 mILE~B 143 37.85 57.99 48.67 37.86 57.06 49.03 36.90 60.12 49.50 37.68 60.10 50.44 36.66 58.88 48.66 35.32 58.14 49.09 3 0 9.48-999 ?-999 ?-999 ? C1 EDO B 211 mTHR.B 144 36.27 61.22 49.09 35.83 61.11 48.20 34.83 62.83 50.35 34.63 63.83 51.06 36.22 62.46 49.85 36.83 63.60 49.01 2 0 7.60-999 ?-999 ?-999 ? C1 EDO B 211 mARG.B 145 33.85 62.04 49.95 34.12 61.37 49.25 31.94 60.77 50.61 32.49 59.85 50.01 32.51 62.18 50.53 31.58 63.05 49.72 2 0 -7.10-999 ?-999 ?-999 ? C1 EDO B 211s mPRO.B 146 30.85 60.60 51.35 30.45 61.43 51.74 29.77 58.59 50.26 29.24 59.26 49.37 30.35 59.20 51.51 29.30 59.31 52.60 3 0 -9.80-999 ?-999 ?-999 ? C2 EDO B 211s mVAL^B 147 29.92 57.29 50.19 30.44 56.91 50.96 28.68 55.28 49.68 28.94 54.86 50.82 29.37 56.49 49.10 30.47 56.02 48.08 3 0 10.16-999 ?-999 ?-999 ? O2 EDO B 211 mTHR^B 148 27.87 54.70 48.82 27.63 55.31 48.06 28.32 52.38 48.20 28.65 52.59 47.03 27.38 53.32 48.95 25.95 53.16 48.41 2 0 12.66-999 ?-999 ?-999 ? O2 EDO B 213s mLEU^B 149 28.73 51.39 48.93 28.47 51.46 49.89 28.70 49.02 48.46 28.30 48.57 49.52 29.50 50.29 48.38 30.87 50.17 49.06 3 0 12.63-999 ?-999 ?-999 ? O2 EDO B 213 mLEU^B 150 28.62 48.35 47.31 29.07 48.82 46.55 29.06 46.03 46.93 29.79 46.14 45.99 27.95 47.05 47.17 27.05 47.09 45.95 3 0 14.53-999 ?-999 ?-999 ? O2 EDO B 213 mPHE^B 151 29.13 45.05 47.81 28.41 45.12 48.50 29.41 42.66 47.51 28.68 42.05 48.33 30.12 43.97 47.80 30.83 43.94 49.16 3 0 12.62-999 ?-999 ?-999 ? C1 EDO B 215 mASP.B 152 29.60 42.24 46.28 30.13 42.88 45.72 29.72 39.76 46.48 30.94 39.68 46.71 29.08 40.95 45.79 29.22 40.87 44.25 2 0 10.61-999 ?-999 ?-999 ? C1 EDO B 215 mASP.B 153 28.84 38.84 46.86 27.90 39.11 46.67 30.08 37.76 48.74 31.15 37.16 48.92 29.23 37.57 47.48 29.98 36.69 46.51 2 0 7.01-999 ?-999 ?-999 ? C1 EDO B 215 mTYR.B 154 29.57 38.61 49.59 28.69 39.00 49.29 29.73 37.98 51.88 28.59 37.58 51.92 30.20 38.96 50.83 29.84 40.39 51.23 3 0 7.32-999 ?-999 ?-999 ? C1 EDO B 215 mSER.B 155 30.64 37.61 52.74 31.55 37.96 52.55 31.07 37.16 55.13 32.02 37.93 55.08 30.32 36.75 53.86 30.72 35.33 53.50 2 0 5.26-999 ?-999 ?-999 ? C2 EDO B 215 mGLN.B 156 30.76 36.56 56.28 29.95 35.98 56.26 32.86 35.86 57.57 33.37 35.48 58.63 31.65 36.82 57.44 30.91 37.24 58.67 2 0 7.52-999 ?-999 ?-999 ? C2 EDO B 215 mARG~B 157 33.34 35.53 56.39 32.70 35.67 55.64 35.70 36.01 56.67 35.54 37.22 56.49 34.67 34.99 56.21 34.89 34.67 54.74 2 0 7.86-999 ?-999 ?-999 ? C2 EDO B 215s mARG~B 158 36.73 35.51 57.33 36.80 34.51 57.32 38.23 37.34 57.00 38.37 38.53 57.27 37.67 36.38 58.01 38.83 35.59 58.64 2 0 -11.61-999 ?-999 ?-999 ? C2 EDO B 215s mTRP~B 159 38.56 36.81 55.83 38.30 35.85 55.72 38.40 38.83 54.41 38.83 40.02 54.38 39.27 37.65 54.83 39.64 36.86 53.58 3 0 10.69-999 ?-999 ?-999 ? C1 EDO A 208s mGLN~B 160 37.15 38.52 54.13 36.92 37.56 54.24 35.88 40.44 54.84 35.76 41.65 54.67 36.22 39.54 53.70 34.96 38.93 53.15 2 0 10.98-999 ?-999 ?-999 ? C2 EDO B 215 mHIS~B 161 35.75 39.87 56.02 36.04 38.91 56.06 36.14 41.76 57.64 35.76 42.69 58.42 35.22 40.67 57.16 34.78 39.74 58.28 3 0 11.94-999 ?-999 ?-999 ? C2 EDO B 215 mGLN~B 162 37.39 41.70 57.21 37.56 40.97 56.54 37.99 44.08 57.23 38.53 45.05 57.68 38.38 42.65 57.71 39.79 42.26 57.24 2 0 14.05-999 ?-999 ?-999 ? O2 EDO B 205 mVAL~B 163 37.09 44.16 56.26 36.73 43.28 55.95 35.87 46.30 56.71 35.80 47.53 56.61 36.69 45.46 55.70 35.92 45.32 54.33 3 0 15.53-999 ?-999 ?-999 ? C2 EDO B 205 mGLU~B 164 35.23 45.63 57.67 35.50 44.67 57.75 34.81 47.36 59.45 34.24 48.40 59.78 34.21 46.31 58.53 33.33 45.29 59.26 2 0 16.52-999 ?-999 ?-999 ? C2 EDO B 215 mGLU~B 165 36.08 47.20 59.72 36.48 46.34 59.38 36.78 49.59 59.78 36.78 50.64 60.40 36.81 48.20 60.47 38.27 47.78 60.58 2 0 19.06-999 ?-999 ?-999 ? O2 EDO B 205 mPHE~B 166 36.80 49.53 58.45 36.73 48.59 58.12 35.58 51.04 56.89 35.32 52.20 56.58 36.90 50.70 57.57 37.96 50.46 56.53 3 0 19.16-999 ?-999 ?-999 ? O1 EDO B 205 mLEU~B 167 34.77 50.03 56.65 35.09 49.16 57.04 32.27 50.21 56.74 31.18 50.56 56.27 33.52 50.18 55.88 33.41 49.07 54.83 3 0 18.39-999 ?-999 ?-999 ? O2 EDO B 213 mGLY~B 168 32.46 49.91 58.02 33.42 49.85 58.28 30.67 48.36 58.72 31.12 47.52 57.93 31.35 49.69 58.95-999.99-999.99-999.99 1 0 18.97-999 ?-999 ?-999 ? C2 EDO B 215 mALA.B 169 29.57 48.21 59.40 29.34 49.00 59.96 27.94 47.06 58.03 27.49 48.17 57.64 28.78 46.97 59.31 27.89 46.80 60.51 2 0 16.33-999 ?-999 ?-999 ? C2 EDO B 215 mPRO.B 170 27.75 45.93 57.34 28.19 45.11 57.68 25.43 45.74 56.44 25.09 45.16 57.49 26.90 46.02 56.16 27.43 44.90 55.27 3 0 14.44-999 ?-999 ?-999 ? C1 EDO B 215 mLEU^B 171 24.58 46.11 55.49 24.94 46.80 54.86 23.26 44.50 54.31 23.67 44.79 53.19 23.23 45.54 55.41 22.19 46.58 55.06 3 0 14.33-999 ?-999 ?-999 ? C1 EDO B 215 mMETB 172 22.88 43.30 54.65 22.60 43.23 55.60 21.56 42.06 52.91 20.47 42.08 53.49 22.88 42.19 53.68 23.16 40.84 54.35 2 0 10.99-999 ?-999 ?-999 ? C1 EDO B 215 mILE^B 173 21.68 41.90 51.59 22.60 42.09 51.23 20.99 40.22 50.12 21.80 40.26 49.19 20.55 41.50 50.76 20.21 42.55 49.62 3 0 11.37-999 ?-999 ?-999 ? O1 EDO B 215 mGLY.B 174 20.55 39.09 50.67 19.80 39.20 51.32 22.64 37.83 50.61 23.06 38.07 51.74 21.16 37.81 50.29-999.99-999.99-999.99 1 0 8.08-999 ?-999 ?-999 ? O1 EDO B 215 mARG.B 175 23.45 37.58 49.58 22.96 37.41 48.72 25.52 38.85 49.24 26.74 38.99 49.15 24.90 37.54 49.71 25.47 36.39 48.88 2 0 -6.07-999 ?-999 ?-999 ? C1 EDO B 215s mLEU^B 176 24.65 39.81 48.94 23.70 39.52 49.00 25.16 42.09 49.76 24.14 42.34 50.35 25.12 41.15 48.54 24.21 41.77 47.47 3 0 9.62-999 ?-999 ?-999 ? C1 EDO B 215 mALA^B 177 26.34 42.64 50.07 27.07 42.37 49.45 26.49 44.99 50.74 27.08 45.40 49.76 26.55 43.55 51.18 27.89 43.27 51.92 2 0 11.28-999 ?-999 ?-999 ? C1 EDO B 215 mALA^B 178 25.67 45.75 51.42 25.08 45.27 52.06 26.28 47.88 52.42 25.86 47.65 53.56 25.69 47.19 51.21 24.26 47.71 50.92 2 0 14.98-999 ?-999 ?-999 ? C1 EDO B 215 mPHE^B 179 27.28 48.70 52.16 27.52 48.71 51.19 27.79 50.96 52.85 27.77 51.41 51.70 27.97 49.50 53.15 29.48 49.24 53.17 3 0 -17.27-999 ?-999 ?-999 ? C1 EDO B 215s mGLN^B 180 27.70 51.71 53.94 27.61 51.17 54.77 29.15 53.54 54.37 29.55 53.42 55.54 27.74 53.16 53.93 26.73 53.75 54.93 2 0 15.98-999 ?-999 ?-999 ? O2 EDO B 211s mVAL^B 181 29.92 53.95 53.37 29.41 54.13 52.53 31.66 55.63 53.61 31.22 56.42 52.77 31.37 54.13 53.52 32.12 53.51 52.33 3 0 14.67-999 ?-999 ?-999 ? O2 EDO B 211 mGLU.B 182 32.40 55.99 54.64 32.70 55.22 55.21 34.22 57.64 54.72 35.08 56.79 54.91 32.73 57.36 54.92 32.38 57.70 56.38 2 0 13.53-999 ?-999 ?-999 ? C1 EDO B 211 mPRO.B 183 34.55 58.85 54.29 33.80 59.46 54.08 36.74 59.13 55.49 36.22 59.40 56.57 35.97 59.17 54.17 35.97 60.62 53.67 3 0 12.42-999 ?-999 ?-999 ? C1 EDO B 211 mGLN.B 184 38.01 58.81 55.35 38.31 58.76 54.40 40.33 58.42 56.07 40.64 58.04 54.94 38.87 58.55 56.49 38.47 57.23 57.09 2 0 15.61-999 ?-999 ?-999 ? C1 EDO B 211 mPRO.B 185 41.23 58.63 57.01 40.84 58.89 57.89 43.11 57.05 56.71 42.46 56.15 57.22 42.66 58.48 56.74 43.32 59.24 57.90 3 0 17.79-999 ?-999 ?-999 ? C1 EDO B 211 mILE.B 186 44.27 56.86 56.11 44.67 57.67 55.69 45.70 55.37 57.37 46.63 56.12 57.62 44.87 55.55 56.09 45.81 55.40 54.87 3 0 16.52-999 ?-999 ?-999 ? O2 EDO A 211 mPRO~B 187 45.41 54.32 58.14 44.64 53.76 57.85 47.59 53.42 59.03 47.62 52.36 58.38 46.26 54.11 59.35 45.38 53.24 60.27 3 0 17.36-999 ?-999 ?-999 ? O1 EDO A 207 mPRO~B 188 48.68 54.02 59.46 48.53 54.78 60.09 50.26 52.14 59.50 50.97 51.40 58.87 49.98 53.56 59.01 50.96 54.56 59.62 3 0 14.76-999 ?-999 ?-999 ? C1 EDO A 205 mGLY~B 189 49.66 51.80 60.63 49.10 52.52 61.02 49.18 49.39 60.40 49.42 48.19 60.63 49.84 50.48 61.22-999.99-999.99-999.99 1 0 13.44-999 ?-999 ?-999 ? C1 EDO A 205 mSER~B 190 48.38 49.81 59.43 48.37 50.80 59.32 48.20 48.69 57.24 47.63 48.09 56.39 47.59 48.89 58.61 46.15 49.41 58.49 2 0 13.33-999 ?-999 ?-999 ? O1 EDO B 205 mLEU~B 191 49.41 49.20 57.05 49.87 49.56 57.86 50.21 47.82 55.17 50.00 47.56 54.00 49.97 49.21 55.70 51.27 49.99 55.61 3 0 11.36-999 ?-999 ?-999 ? O1 EDO B 205 mMETB 192 50.73 46.95 56.04 50.87 47.30 56.96 49.78 44.84 55.12 49.76 44.14 54.08 51.03 45.59 55.60 51.72 44.80 56.69 2 0 8.62-999 ?-999 ?-999 ? O1 EDO B 205 mGLN~B 193 48.75 44.97 55.94 48.99 45.47 56.76 46.88 44.98 54.36 46.46 44.27 53.46 47.39 44.42 55.66 46.41 44.81 56.78 2 0 8.39-999 ?-999 ?-999 ? O2 EDO B 205 mLEU~B 194 46.95 46.30 54.25 47.33 46.76 55.05 47.16 46.43 51.77 46.51 46.10 50.79 46.50 46.99 53.04 46.71 48.49 53.17 3 0 8.90-999 ?-999 ?-999 ? O1 EDO B 205 mILE~B 195 48.49 46.28 51.81 48.90 46.48 52.70 48.83 44.45 50.27 48.65 44.09 49.10 49.25 45.84 50.65 50.78 45.97 50.90 3 0 6.15-999 ?-999 ?-999 ? O1 EDO B 205 mARG~B 196 48.60 43.66 51.28 48.72 44.10 52.17 46.86 42.28 50.31 46.66 41.53 49.36 48.19 42.28 51.08 48.03 41.60 52.45 2 0 -3.72-999 ?-999 ?-999 ? O1 EDO B 205s mTHR~B 197 45.98 43.19 50.65 46.29 43.82 51.36 44.73 43.66 48.58 43.91 43.26 47.76 44.66 43.20 50.01 43.63 44.08 50.74 2 0 6.31-999 ?-999 ?-999 ? C1 EDO B 205 mMETB 198 45.72 44.46 48.23 46.42 44.60 48.94 46.63 44.26 45.99 46.87 44.63 44.83 45.73 45.06 46.90 46.11 46.51 46.97 2 0 7.07-999 ?-999 ?-999 ? C1 EDO B 205 mTHR~B 199 47.05 43.11 46.50 46.76 42.95 47.44 47.41 40.71 45.78 48.13 39.80 45.37 47.88 42.17 45.70 49.39 42.31 46.07 2 0 -4.36-999 ?-999 ?-999 ? C1 EDO B 205s mSER.B 200 46.19 40.53 46.27 45.76 41.38 46.55 44.32 39.12 45.41 43.27 39.69 45.72 45.53 39.19 46.37 45.07 38.93 47.81 2 0 -3.93-999 ?-999 ?-999 ? O1 EDO A 208s mPRO.B 201 44.46 38.50 44.23 45.31 37.99 44.10 42.10 37.92 43.61 42.16 36.94 44.37 43.40 38.59 43.22 44.00 37.94 41.98 3 0 -4.33-999 ?-999 ?-999 ? O1 EDO B 204s mGLN.C 8 58.99 3.79 -29.21 59.73 4.14 -29.80 58.04 3.87 -26.95 57.08 3.88 -26.17 57.90 3.27 -28.34 57.93 1.74 -28.26 2 0 10.90-999 ?-999 ?-999 ? O1 EDO C 207 mMETC 9 59.24 4.36 -26.67 59.94 4.17 -27.35 59.29 4.28 -24.17 58.86 4.77 -23.11 59.50 5.11 -25.45 58.60 6.33 -25.43 2 0 9.78-999 ?-999 ?-999 ? O1 EDO C 207 mARG.C 10 59.64 3.02 -24.30 59.97 2.79 -25.21 60.66 2.19 -22.15 61.83 2.18 -22.50 59.53 2.06 -23.18 59.53 0.65 -23.72 2 0 -6.01-999 ?-999 ?-999 ? O1 EDO C 207s mPRO.C 11 60.31 2.30 -20.87 59.33 2.34 -20.69 62.10 1.03 -19.70 61.50 -0.03 -19.72 61.35 2.35 -19.84 60.59 2.69 -18.55 3 0 -5.04-999 ?-999 ?-999 ? O1 EDO C 207s mGLU.C 12 63.41 1.14 -19.59 63.73 2.09 -19.52 64.65 -0.46 -18.16 64.77 0.36 -17.25 64.29 -0.04 -19.57 65.57 0.22 -20.39 2 0 3.91-999 ?-999 ?-999 ? C1 EDO C 207 mLEU.C 13 64.76 -1.78 -17.99 64.47 -2.29 -18.80 66.78 -2.51 -16.93 67.28 -3.30 -17.72 65.27 -2.41 -16.76 64.65 -3.80 -16.55 3 0 -4.36-999 ?-999 ?-999 ? C1 EDO C 207s mTHR.C 14 67.49 -1.67 -16.21 66.95 -1.15 -15.53 69.74 -2.54 -15.59 70.93 -2.35 -15.34 68.93 -1.52 -16.40 69.40 -0.12 -16.01 2 0 7.84-999 ?-999 ?-999 ? C1 EDO C 207 mMETC 15 69.09 -3.62 -15.17 68.13 -3.67 -15.45 70.40 -5.70 -15.21 69.80 -6.15 -16.18 69.78 -4.63 -14.35 68.82 -5.32 -13.38 2 0 9.40-999 ?-999 ?-999 ? C2 EDO C 207 mPRO~C 16 71.61 -6.14 -14.84 72.06 -5.66 -14.08 71.26 -8.48 -15.51 70.29 -8.48 -14.76 72.19 -7.27 -15.56 73.50 -7.55 -14.82 3 0 11.36-999 ?-999 ?-999 ? C2 EDO C 207 mPRO~C 17 71.55 -9.49 -16.31 72.41 -9.38 -16.80 70.25 -11.30 -15.15 69.08 -11.54 -14.92 70.68 -10.65 -16.46 71.57 -11.61 -17.23 3 0 11.11-999 ?-999 ?-999 ? C2 EDO C 207 mALA~C 18 71.24 -11.60 -14.33 72.13 -11.25 -14.62 70.11 -11.59 -12.16 69.15 -12.11 -11.59 71.01 -12.38 -13.11 72.33 -12.76 -12.43 2 0 13.56-999 ?-999 ?-999 ? C2 EDO C 207 mGLU~C 19 70.44 -10.32 -12.02 71.24 -10.05 -12.56 68.26 -9.30 -11.67 67.30 -9.33 -10.93 69.70 -9.41 -11.15 70.36 -8.02 -11.10 2 0 12.35-999 ?-999 ?-999 ? C2 EDO C 207 mALA~C 20 68.14 -9.19 -12.98 68.98 -9.33 -13.50 65.93 -10.10 -13.44 64.72 -9.97 -13.32 66.84 -8.89 -13.58 66.97 -8.47 -15.05 2 0 8.77-999 ?-999 ?-999 ? C2 EDO C 207 mGLU~C 21 66.54 -11.29 -13.43 67.54 -11.24 -13.47 65.25 -12.71 -11.96 64.13 -13.19 -11.72 65.77 -12.54 -13.37 66.61 -13.76 -13.80 2 0 10.69-999 ?-999 ?-999 ? C2 EDO C 207 mALA~C 22 66.05 -12.23 -11.02 66.88 -11.80 -11.37 64.51 -11.48 -9.32 63.60 -11.88 -8.62 65.73 -12.35 -9.60 66.91 -11.92 -8.73 2 0 13.06-999 ?-999 ?-999 ? C2 EDO C 207 mLEU~C 23 64.53 -10.30 -9.92 65.33 -10.14 -10.49 62.17 -9.88 -10.35 61.09 -9.80 -9.78 63.45 -9.31 -9.74 63.80 -7.97 -10.42 3 0 10.82-999 ?-999 ?-999 ? C2 EDO C 207 mARG~C 24 62.31 -10.48 -11.53 63.25 -10.56 -11.85 60.45 -12.03 -11.40 59.22 -12.03 -11.23 61.14 -10.97 -12.25 61.54 -11.55 -13.62 2 0 9.23-999 ?-999 ?-999 ? O2 EDO C 207 mMETC 25 61.25 -12.92 -10.84 62.23 -12.75 -11.00 60.09 -13.58 -8.77 59.12 -14.16 -8.32 60.73 -14.04 -10.07 61.81 -15.08 -9.78 2 0 12.89-999 ?-999 ?-999 ? O2 EDO C 207 mALA~C 26 60.63 -12.50 -8.21 61.38 -12.11 -8.74 58.80 -11.31 -7.18 57.86 -11.47 -6.40 60.15 -11.96 -6.93 61.13 -10.93 -6.31 2 0 14.15-999 ?-999 ?-999 ? O2 EDO C 207 mTYR~C 27 58.73 -10.60 -8.30 59.58 -10.59 -8.84 56.43 -10.91 -9.05 55.24 -10.72 -8.78 57.51 -9.89 -8.69 57.75 -8.93 -9.85 3 0 12.01-999 ?-999 ?-999 ? O2 EDO C 207 mGLU~C 28 56.87 -12.03 -9.62 57.86 -12.04 -9.78 55.32 -13.77 -8.76 54.13 -14.10 -8.80 55.97 -13.12 -9.98 56.65 -14.18 -10.85 2 0 13.11-999 ?-999 ?-999 ? O2 EDO C 207 mGLU~C 29 56.12 -13.96 -7.71 57.05 -13.64 -7.85 54.76 -13.64 -5.65 53.89 -14.07 -4.92 55.64 -14.58 -6.45 56.80 -15.07 -5.57 2 0 14.81-999 ?-999 ?-999 ? O2 EDO C 204 mALA~C 30 55.01 -12.34 -5.81 55.70 -12.16 -6.51 52.95 -10.96 -5.59 52.70 -11.09 -6.79 54.31 -11.30 -5.03 55.16 -10.00 -4.93 2 0 11.01-999 ?-999 ?-999 ? O2 EDO C 204 mGLU.C 31 52.07 -10.49 -4.72 52.37 -10.55 -3.76 50.78 -8.45 -5.03 50.18 -7.77 -5.85 50.79 -9.95 -5.15 49.63 -10.53 -4.35 2 0 9.62-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 32 51.41 -7.95 -3.97 51.77 -8.66 -3.36 53.02 -6.16 -3.77 53.84 -6.77 -3.08 51.54 -6.50 -3.73 50.88 -6.07 -2.39 3 0 5.85-999 ?-999 ?-999 ? O2 EDO C 204 mILE^C 33 53.34 -5.22 -4.65 52.55 -4.82 -5.12 54.79 -3.34 -4.58 53.92 -2.59 -4.98 54.71 -4.81 -4.92 55.06 -4.97 -6.40 3 0 6.02-999 ?-999 ?-999 ? O2 EDO C 204 mLEU^C 34 55.79 -2.97 -3.76 56.31 -3.73 -3.37 57.44 -1.28 -4.02 58.41 -1.98 -3.71 56.08 -1.57 -3.47 56.09 -1.26 -1.97 3 0 4.97-999 ?-999 ?-999 ? O2 EDO C 204 mGLU^C 35 57.53 -0.20 -4.78 56.67 0.29 -4.93 59.17 1.57 -4.86 58.34 2.49 -4.81 58.80 0.21 -5.33 58.76 0.25 -6.87 2 0 8.42-999 ?-999 ?-999 ? O2 EDO C 204 mTYR^C 36 60.44 1.72 -4.55 60.94 0.86 -4.40 61.88 3.27 -5.67 62.90 2.59 -5.91 61.03 3.04 -4.43 61.84 3.18 -3.17 3 0 10.49-999 ?-999 ?-999 ? C2 EDO C 204 mGLY.C 37 61.40 4.21 -6.47 60.60 4.69 -6.10 61.11 3.82 -8.82 60.81 2.64 -8.73 61.95 4.52 -7.76-999.99-999.99-999.99 1 0 13.21-999 ?-999 ?-999 ? C2 EDO C 206 mSER.C 38 60.77 4.55 -9.85 61.10 5.49 -9.82 60.76 3.86 -12.23 61.67 4.62 -12.52 59.97 4.00 -10.94 58.71 4.86 -11.10 2 0 10.86-999 ?-999 ?-999 ? O1 EDO C 207 mGLY~C 39 60.42 2.85 -13.02 59.72 2.24 -12.64 60.84 1.36 -14.98 59.73 0.83 -15.02 61.05 2.70 -14.32-999.99-999.99-999.99 1 0 7.46-999 ?-999 ?-999 ? O1 EDO C 207 mGLY~C 40 61.94 0.80 -15.47 62.78 1.33 -15.33 61.30 -1.55 -15.22 60.54 -2.44 -15.65 61.87 -0.48 -16.14-999.99-999.99-999.99 1 0 4.14-999 ?-999 ?-999 ? C1 EDO C 207 mSER~C 41 61.63 -1.45 -13.94 62.20 -0.66 -13.70 59.64 -2.43 -12.90 58.99 -3.45 -12.70 61.16 -2.46 -12.99 61.80 -2.28 -11.60 2 0 6.44-999 ?-999 ?-999 ? C1 EDO C 207 mTHR~C 42 59.07 -1.25 -13.10 59.72 -0.56 -13.41 56.87 -1.63 -14.00 55.72 -2.09 -13.82 57.64 -1.01 -12.86 57.31 0.51 -12.83 2 0 7.43-999 ?-999 ?-999 ? O1 EDO C 207 mVAL~C 43 57.55 -1.69 -15.15 58.50 -1.38 -15.08 56.88 -3.68 -16.27 55.89 -4.30 -16.65 56.95 -2.17 -16.39 57.74 -1.74 -17.67 3 0 4.76-999 ?-999 ?-999 ? O1 EDO C 207 mVAL~C 44 57.91 -4.25 -15.64 58.62 -3.60 -15.37 56.80 -6.12 -14.53 56.18 -7.14 -14.77 57.97 -5.70 -15.40 59.28 -6.13 -14.66 3 0 4.64-999 ?-999 ?-999 ? O2 EDO C 207 mALA~C 45 56.52 -5.33 -13.50 57.14 -4.56 -13.40 54.05 -5.41 -13.36 53.11 -6.18 -13.17 55.38 -5.59 -12.61 55.42 -4.67 -11.34 2 0 8.38-999 ?-999 ?-999 ? O2 EDO C 207 mALA~C 46 54.01 -4.39 -14.22 54.90 -3.94 -14.32 52.33 -5.05 -15.90 51.13 -5.26 -16.17 52.77 -3.98 -14.93 52.97 -2.64 -15.66 2 0 8.88-999 ?-999 ?-999 ? O2 EDO C 207 mGLU~C 47 53.33 -5.78 -16.38 54.21 -5.57 -15.97 52.60 -8.08 -16.83 52.20 -8.98 -17.57 53.12 -6.79 -17.42 54.40 -7.10 -18.19 2 0 7.77-999 ?-999 ?-999 ? O2 EDO C 207 mLEU.C 48 52.63 -8.17 -15.51 52.99 -7.36 -15.06 50.73 -9.15 -14.33 50.38 -8.10 -13.83 52.17 -9.37 -14.80 53.07 -9.72 -13.60 3 0 10.37-999 ?-999 ?-999 ? O2 EDO C 207 mPRO.C 49 49.87 -10.16 -14.49 50.22 -11.00 -14.91 48.28 -10.11 -12.56 49.00 -10.84 -11.89 48.51 -9.93 -14.05 47.72 -10.98 -14.82 3 0 13.92-999 ?-999 ?-999 ? O2 EDO C 207 mGLY.C 50 47.26 -9.43 -12.06 46.86 -8.78 -12.71 47.69 -9.02 -9.67 47.74 -9.46 -8.53 46.78 -9.63 -10.71-999.99-999.99-999.99 1 0 13.80-999 ?-999 ?-999 ? O2 EDO C 204 mLYS.C 51 48.44 -8.01 -10.06 48.37 -7.81 -11.04 48.76 -5.91 -8.69 48.04 -5.20 -9.41 49.28 -7.28 -9.12 50.71 -7.13 -9.68 2 0 10.46-999 ?-999 ?-999 ? O2 EDO C 204 mHIS^C 52 49.15 -5.55 -7.49 49.59 -6.27 -6.96 50.31 -3.57 -6.80 51.07 -3.98 -5.93 48.94 -4.20 -7.00 48.14 -4.23 -5.70 3 0 7.35-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 53 50.59 -2.55 -7.61 49.80 -2.27 -8.16 51.86 -0.44 -7.35 51.06 0.33 -7.86 51.91 -1.91 -7.71 52.51 -2.03 -9.14 3 0 6.87-999 ?-999 ?-999 ? O2 EDO C 204 mTHR^C 54 52.70 -0.06 -6.40 53.19 -0.83 -5.98 54.38 1.67 -6.14 55.25 0.94 -5.67 52.90 1.33 -6.01 52.45 1.58 -4.55 2 0 -5.60-999 ?-999 ?-999 ? C1 EDO C 204s mSER^C 55 54.65 2.78 -6.83 53.84 3.27 -7.13 56.21 4.64 -6.74 55.65 5.52 -7.33 56.03 3.21 -7.13 56.38 3.05 -8.62 2 0 8.43-999 ?-999 ?-999 ? C1 EDO C 204 mVAL^C 56 57.01 4.83 -5.71 57.34 3.97 -5.31 58.46 6.74 -6.06 59.49 6.13 -6.32 57.37 6.14 -5.20 57.80 6.04 -3.71 3 0 9.36-999 ?-999 ?-999 ? C1 EDO C 204 mGLU^C 57 58.22 7.97 -6.51 57.38 8.37 -6.14 59.30 10.14 -7.05 58.35 10.87 -6.80 59.09 8.66 -7.43 58.49 8.51 -8.85 2 0 8.62-999 ?-999 ?-999 ? C2 EDO C 206 mSER.C 58 60.56 10.58 -7.07 61.22 9.89 -7.36 60.94 12.92 -7.87 60.84 14.12 -7.67 60.93 11.94 -6.71 62.32 11.98 -6.05 2 0 9.07-999 ?-999 ?-999 ? C2 EDO C 206 mASP~C 59 61.09 12.40 -9.08 61.12 11.40 -9.07 59.83 13.34 -10.93 59.27 12.36 -11.46 61.20 13.22 -10.30 62.19 12.57 -11.27 2 0 7.41-999 ?-999 ?-999 ? O2 EDO C 208 mARG~C 60 59.27 14.54 -10.83 59.88 15.24 -10.45 57.72 14.63 -12.77 56.69 14.14 -13.23 57.90 14.79 -11.26 57.45 16.20 -10.86 2 0 -4.76-999 ?-999 ?-999 ? C1 EDO C 206s mALA~C 61 58.72 15.05 -13.52 59.51 15.36 -13.00 58.68 13.57 -15.43 57.97 13.15 -16.36 58.62 15.03 -14.98 59.74 15.90 -15.66 2 0 4.61-999 ?-999 ?-999 ? C1 EDO C 208 mTRP~C 62 59.43 12.78 -14.68 59.85 13.25 -13.90 58.38 10.57 -14.57 57.90 9.70 -15.28 59.63 11.34 -14.98 60.87 10.77 -14.30 3 0 7.20-999 ?-999 ?-999 ? C1 EDO C 206 mALA~C 63 57.85 10.92 -13.40 58.40 11.58 -12.89 55.49 10.60 -14.02 54.72 9.73 -14.34 56.58 10.37 -12.94 56.17 10.98 -11.59 2 0 4.71-999 ?-999 ?-999 ? C1 EDO C 206 mARG~C 64 55.47 11.80 -14.59 56.22 12.38 -14.29 54.59 11.36 -16.83 53.61 10.90 -17.44 54.43 12.19 -15.57 54.49 13.69 -15.88 2 0 -3.74-999 ?-999 ?-999 ? O1 EDO C 206s mMETC 65 55.85 11.11 -17.17 56.52 11.56 -16.58 55.74 8.82 -18.10 55.21 8.20 -18.98 56.19 10.24 -18.32 57.69 10.26 -18.64 2 0 7.49-999 ?-999 ?-999 ? C1 EDO C 206 mMETC 66 55.99 8.32 -16.91 56.43 8.97 -16.29 54.11 6.79 -16.59 53.59 5.79 -17.09 55.63 6.96 -16.54 56.14 6.61 -15.14 2 0 8.31-999 ?-999 ?-999 ? C1 EDO C 206 mLYS~C 67 53.40 7.79 -16.08 53.96 8.53 -15.71 51.42 7.77 -17.54 50.45 7.08 -17.88 51.94 7.76 -16.10 51.37 8.96 -15.31 2 0 -6.74-999 ?-999 ?-999 ? O1 EDO C 206s mALA~C 68 52.09 8.52 -18.41 52.89 8.97 -18.01 51.91 7.32 -20.52 51.12 6.89 -21.34 51.68 8.65 -19.81 52.43 9.80 -20.50 2 0 8.48-999 ?-999 ?-999 ? O1 EDO C 206 mTRP~C 69 53.01 6.66 -20.18 53.56 7.12 -19.47 52.35 4.32 -20.41 51.93 3.48 -21.23 53.36 5.38 -20.80 54.76 4.91 -20.40 3 0 10.79-999 ?-999 ?-999 ? O1 EDO C 207 mLEU~C 70 51.94 4.38 -19.15 52.31 5.16 -18.65 49.64 3.56 -19.15 48.86 2.63 -19.27 51.03 3.36 -18.58 50.99 3.42 -17.04 3 0 11.23-999 ?-999 ?-999 ? O1 EDO C 207 mALA~C 71 49.35 4.80 -19.53 50.09 5.45 -19.39 47.98 4.59 -21.50 46.93 4.13 -21.99 48.03 5.13 -20.10 47.79 6.68 -20.11 2 0 10.39-999 ?-999 ?-999 ? C3 GOL C 209 mALA~C 72 49.14 4.61 -22.13 49.91 4.88 -21.55 49.43 2.79 -23.68 49.15 2.19 -24.69 49.24 4.28 -23.56 50.40 5.04 -24.21 2 0 8.96-999 ?-999 ?-999 ? O3 GOL C 209 mASN~C 73 49.88 2.20 -22.58 49.97 2.85 -21.83 49.70 0.17 -21.18 50.48 -0.07 -20.25 50.20 0.76 -22.48 51.70 0.55 -22.52 2 0 11.22-999 ?-999 ?-999 ? O1 EDO C 207 mPRO.C 74 48.40 -0.05 -21.09 47.87 0.02 -21.94 48.37 -1.72 -19.24 48.75 -2.61 -20.00 47.84 -0.39 -19.79 46.33 -0.46 -20.05 3 0 12.43-999 ?-999 ?-999 ? O3 GOL C 209 mPRO.C 75 48.40 -1.83 -17.92 48.14 -0.99 -17.46 47.93 -4.22 -17.54 46.79 -4.10 -18.01 48.79 -3.02 -17.20 48.58 -2.61 -15.75 3 0 11.94-999 ?-999 ?-999 ? O1 EDO C 207 mALA.C 76 48.54 -5.38 -17.33 49.49 -5.28 -17.05 46.60 -6.76 -16.69 46.30 -5.95 -15.81 47.87 -6.67 -17.49 48.79 -7.83 -17.14 2 0 12.82-999 ?-999 ?-999 ? O2 EDO C 207 mGLU.C 77 45.87 -7.82 -17.00 46.32 -8.42 -17.67 44.65 -8.20 -14.92 45.45 -8.97 -14.38 44.54 -8.09 -16.43 43.90 -9.36 -17.06 2 0 16.45-999 ?-999 ?-999 ? O2 EDO C 207 mGLY.C 78 43.85 -7.39 -14.24 43.36 -6.74 -14.82 44.82 -6.69 -12.04 44.89 -6.74 -10.83 43.73 -7.44 -12.79-999.99-999.99-999.99 1 0 15.64-999 ?-999 ?-999 ? O2 EDO C 204 mTHR.C 79 45.66 -6.00 -12.79 45.44 -6.02 -13.77 46.61 -3.80 -12.28 46.20 -3.23 -13.30 46.81 -5.28 -12.23 48.10 -5.64 -12.98 2 0 13.03-999 ?-999 ?-999 ? O2 EDO C 204 mGLU^C 80 46.93 -3.16 -11.16 47.24 -3.78 -10.43 48.22 -1.19 -10.67 48.94 -1.77 -9.88 46.83 -1.72 -11.00 45.82 -1.40 -9.89 2 0 11.07-999 ?-999 ?-999 ? O1 EDO C 204 mVAL^C 81 48.60 -0.09 -11.30 47.94 0.25 -11.98 49.69 1.99 -10.66 49.15 2.75 -11.45 49.88 0.54 -11.01 50.82 0.50 -12.21 3 0 10.33-999 ?-999 ?-999 ? C1 EDO C 204 mASN^C 82 50.15 2.36 -9.47 50.56 1.62 -8.93 51.43 4.36 -8.88 52.24 3.95 -8.06 50.06 3.73 -9.01 49.31 3.79 -7.70 2 0 8.79-999 ?-999 ?-999 ? C1 EDO C 204 mILE^C 83 51.69 5.34 -9.73 50.95 5.51 -10.39 52.69 7.28 -8.78 51.84 8.10 -9.06 52.93 6.09 -9.70 53.37 6.62 -11.10 3 0 7.79-999 ?-999 ?-999 ? C2 EDO C 206 mVAL^C 84 53.43 7.31 -7.68 54.09 6.56 -7.61 54.42 9.37 -6.65 55.46 9.16 -6.04 53.27 8.36 -6.67 53.08 7.75 -5.27 3 0 6.86-999 ?-999 ?-999 ? C2 EDO C 206 mTRP^C 85 54.21 10.52 -7.29 53.36 10.59 -7.81 55.26 12.09 -5.77 54.24 12.47 -5.20 55.22 11.57 -7.20 54.99 12.71 -8.17 3 0 -4.79-999 ?-999 ?-999 ? C2 EDO C 206s mTHR.C 86 56.47 12.08 -5.21 57.19 11.75 -5.82 57.68 13.65 -3.82 58.85 13.53 -4.20 56.69 12.51 -3.83 57.13 11.32 -3.00 2 0 8.01-999 ?-999 ?-999 ? C2 EDO C 206 mASP.C 87 57.15 14.80 -3.44 56.24 14.70 -3.03 58.98 16.25 -2.61 58.77 16.33 -1.40 57.83 16.09 -3.61 56.83 17.23 -3.47 2 0 8.62-999 ?-999 ?-999 ? C1 EDO C 202 mILE.C 88 60.19 16.30 -3.14 60.21 16.14 -4.13 62.09 17.76 -2.88 63.27 17.97 -2.65 61.38 16.56 -2.31 62.34 15.35 -2.20 3 0 7.58-999 ?-999 ?-999 ? C1 EDO C 202 mGLY.C 89 61.31 18.55 -3.61 60.36 18.24 -3.67 62.23 19.49 -5.70 62.13 18.34 -6.18 61.80 19.77 -4.27-999.99-999.99-999.99 1 0 7.89-999 ?-999 ?-999 ? C1 EDO C 202 mPRO.C 90 62.73 20.53 -6.40 62.70 21.40 -5.91 64.36 19.37 -7.78 65.19 19.33 -6.88 63.26 20.40 -7.75 63.81 21.78 -8.06 3 0 6.95-999 ?-999 ?-999 ? C2 EDO C 208 mTHR.C 91 64.33 18.54 -8.80 63.61 18.72 -9.47 66.11 17.53 -10.22 65.79 18.23 -11.18 65.28 17.46 -8.93 64.61 16.06 -8.79 2 0 7.71-999 ?-999 ?-999 ? O2 EDO C 208 mGLY~C 92 67.19 16.78 -10.18 67.31 16.28 -9.32 68.30 15.23 -11.66 67.35 14.47 -11.78 68.11 16.68 -11.28-999.99-999.99-999.99 1 0 9.12-999 ?-999 ?-999 ? O2 EDO C 208 mASP~C 93 69.57 14.87 -11.79 70.22 15.60 -11.59 69.53 12.49 -11.17 69.80 12.63 -9.98 69.94 13.51 -12.19 71.46 13.39 -12.43 2 0 11.84-999 ?-999 ?-999 ? O2 EDO C 208 mTRP~C 94 68.87 11.45 -11.67 68.65 11.55 -12.64 67.53 10.65 -9.75 67.44 9.95 -8.73 68.52 10.30 -10.85 69.78 9.68 -10.26 3 0 13.00-999 ?-999 ?-999 ? O2 EDO C 208 mGLY~C 95 66.83 11.75 -9.95 67.12 12.27 -10.75 66.29 12.73 -7.81 65.60 12.89 -6.81 65.72 12.14 -9.07-999.99-999.99-999.99 1 0 10.62-999 ?-999 ?-999 ? O2 EDO C 208 mHIS.C 96 67.57 13.04 -7.88 68.00 12.74 -8.74 67.82 15.18 -6.68 67.66 15.90 -7.66 68.29 13.74 -6.82 69.79 13.73 -7.12 3 0 11.16-999 ?-999 ?-999 ? O2 EDO C 203 mPRO.C 97 67.61 15.64 -5.44 67.72 15.00 -4.68 68.37 17.97 -5.70 69.53 17.70 -5.39 67.23 17.05 -5.35 66.81 17.22 -3.89 3 0 8.60-999 ?-999 ?-999 ? O2 EDO C 203 mVAL.C 98 68.01 19.07 -6.34 67.03 19.15 -6.48 69.64 20.82 -5.64 70.82 21.19 -5.72 68.99 20.05 -6.79 68.39 21.02 -7.82 3 0 7.07-999 ?-999 ?-999 ? O2 EDO C 203 mSER.C 99 68.86 21.07 -4.60 67.89 20.85 -4.74 68.64 21.04 -2.19 67.82 20.14 -2.35 69.39 21.62 -3.35 69.25 23.12 -3.23 2 0 -3.90-999 ?-999 ?-999 ? O2 EDO C 203s mASP.C 100 68.95 21.56 -1.01 69.60 22.31 -1.03 67.16 21.91 0.63 66.68 21.84 1.75 68.34 21.03 0.21 69.36 20.80 1.35 2 0 -4.50-999 ?-999 ?-999 ? O1 EDO C 203s mALA.C 101 66.68 22.70 -0.33 67.16 22.61 -1.21 64.41 22.93 0.61 63.89 23.50 1.57 65.57 23.60 -0.12 65.10 24.27 -1.42 2 0 5.30-999 ?-999 ?-999 ? O1 EDO C 203 mLYS~C 102 64.06 21.71 0.21 64.68 21.30 -0.46 63.19 19.93 1.71 62.42 18.97 1.85 62.86 21.07 0.74 61.93 20.54 -0.37 2 0 -4.23-999 ?-999 ?-999 ? O1 EDO C 202s mTRP~C 103 64.33 20.07 2.39 64.81 20.92 2.19 63.75 18.57 4.37 63.74 17.40 4.80 64.81 19.02 3.37 66.05 19.47 4.14 3 0 6.22-999 ?-999 ?-999 ? C1 EDO C 202 mARG~C 104 62.85 19.47 4.73 62.98 20.36 4.29 60.79 18.10 5.18 60.13 17.41 5.97 61.77 19.16 5.69 61.00 20.42 6.08 2 0 4.50-999 ?-999 ?-999 ? C1 EDO C 202 mSER~C 105 60.75 17.95 3.87 61.39 18.55 3.39 60.54 15.68 2.90 59.92 14.68 2.52 59.85 16.99 3.20 59.30 17.62 1.91 2 0 -4.63-999 ?-999 ?-999 ? C1 EDO C 202s mTYR~C 106 61.85 15.65 3.11 62.23 16.46 3.55 62.06 13.14 3.29 62.06 12.14 2.59 62.61 14.48 2.71 64.09 14.60 3.02 3 0 7.88-999 ?-999 ?-999 ? C1 EDO C 202 mPRO~C 107 61.66 13.10 4.60 61.69 13.96 5.11 59.92 11.30 4.54 59.60 10.13 4.67 61.21 11.81 5.16 61.01 12.13 6.65 3 0 10.21-999 ?-999 ?-999 ? C1 EDO C 202 mASP~C 108 59.24 12.15 3.79 59.63 13.08 3.77 58.38 10.62 2.06 57.56 9.76 1.78 58.04 11.73 3.08 57.37 12.84 2.30 2 0 9.81-999 ?-999 ?-999 ? O2 EDO C 202 mTYR~C 109 59.58 10.69 1.50 60.19 11.38 1.88 59.99 8.36 0.95 59.33 7.46 0.41 59.94 9.78 0.41 61.23 10.22 -0.28 3 0 12.06-999 ?-999 ?-999 ? C1 EDO C 202 mPRO~C 110 60.79 8.12 2.03 61.34 8.86 2.41 59.45 6.35 3.24 59.07 5.19 3.21 60.72 6.73 2.51 61.88 6.63 3.50 3 0 11.45-999 ?-999 ?-999 ? C2 EDO C 204 mLEU~C 111 58.81 7.31 3.90 59.12 8.23 3.69 56.30 7.20 4.44 55.44 6.54 4.98 57.76 6.99 4.86 58.01 7.76 6.18 3 0 10.48-999 ?-999 ?-999 ? C2 EDO C 204 mALA~C 112 56.00 8.13 3.55 56.77 8.49 3.02 53.73 7.41 2.91 52.56 7.29 3.26 54.59 8.55 3.43 54.44 9.80 2.56 2 0 9.43-999 ?-999 ?-999 ? C1 EDO C 204 mVAL~C 113 54.32 6.57 2.07 55.30 6.74 1.97 53.03 4.47 2.33 52.05 3.79 2.06 53.60 5.50 1.35 54.47 4.83 0.21 3 0 5.68-999 ?-999 ?-999 ? C1 EDO C 204 mTRP~C 114 53.63 4.40 3.50 54.35 5.09 3.63 51.98 3.87 5.20 51.35 3.13 5.95 53.25 3.39 4.49 54.40 3.09 5.49 3 0 6.00-999 ?-999 ?-999 ? C2 EDO C 204 mARG~C 115 51.61 5.10 4.92 52.22 5.56 4.27 49.38 6.04 4.48 48.38 6.71 4.74 50.42 5.71 5.53 50.76 7.01 6.28 2 0 7.95-999 ?-999 ?-999 ? C1 EDO C 204 mTHR~C 116 49.62 5.55 3.28 50.45 4.99 3.22 47.30 5.30 2.43 47.10 4.20 2.96 48.73 5.84 2.17 49.33 5.30 0.85 2 0 -6.04-999 ?-999 ?-999 ? O1 EDO C 204s mGLU.C 117 46.32 6.15 2.12 46.64 7.07 1.93 44.77 4.56 1.11 45.23 4.59 -0.02 44.90 5.75 2.06 44.02 6.91 1.59 2 0 7.53-999 ?-999 ?-999 ? O1 EDO C 204 mGLY.C 118 44.17 3.49 1.60 43.86 3.59 2.55 45.33 1.57 0.68 45.62 0.91 -0.33 44.00 2.29 0.80-999.99-999.99-999.99 1 0 6.07-999 ?-999 ?-999 ? O1 EDO C 204 mPHE.C 119 46.15 1.76 1.71 45.82 2.48 2.32 47.16 -0.49 1.79 46.17 -1.01 2.26 47.39 1.00 1.92 47.95 1.26 3.32 3 0 -3.37-999 ?-999 ?-999 ? O1 EDO C 204s mARG.C 120 48.09 -1.16 1.14 48.79 -0.59 0.72 49.44 -3.18 1.39 50.45 -2.78 0.84 48.06 -2.62 1.06 47.60 -3.07 -0.33 2 0 -3.85-999 ?-999 ?-999 ? O1 EDO C 204s mHIS.C 121 49.48 -4.12 2.30 48.59 -4.47 2.60 51.58 -5.16 1.68 51.13 -6.05 0.98 50.77 -4.55 2.81 50.62 -5.56 3.96 3 0 4.95-999 ?-999 ?-999 ? O2 EDO C 204 mPRO.C 122 52.81 -4.69 1.49 53.14 -3.95 2.08 54.02 -6.75 0.68 54.17 -7.15 1.85 53.54 -5.35 0.38 54.74 -4.42 0.13 3 0 4.46-999 ?-999 ?-999 ? O2 EDO C 204 mASP.C 123 54.25 -7.51 -0.39 53.97 -7.09 -1.25 56.30 -8.73 -0.63 57.14 -9.46 -0.11 54.84 -8.84 -0.29 54.16 -9.79 -1.25 2 0 8.03-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 124 56.58 -7.79 -1.51 55.77 -7.29 -1.83 58.15 -6.02 -2.01 57.20 -5.26 -2.31 57.94 -7.51 -1.95 58.26 -8.17 -3.30 3 0 8.69-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 125 59.38 -5.61 -1.71 60.00 -6.36 -1.48 61.08 -3.99 -2.45 62.08 -4.65 -2.15 59.77 -4.16 -1.71 59.92 -3.56 -0.28 3 0 8.43-999 ?-999 ?-999 ? O2 EDO C 204 mLEU^C 126 61.04 -3.13 -3.47 60.14 -2.74 -3.66 62.73 -1.45 -3.85 61.98 -0.48 -3.90 62.24 -2.82 -4.24 61.96 -2.88 -5.75 3 0 11.02-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 127 64.00 -1.42 -3.44 64.42 -2.33 -3.38 65.68 0.09 -4.25 66.76 -0.53 -4.38 64.71 -0.20 -3.11 65.43 -0.29 -1.72 3 0 13.06-999 ?-999 ?-999 ? C2 EDO C 204 mASP.C 128 65.25 1.01 -5.10 64.40 1.45 -4.81 65.82 2.85 -6.70 65.79 3.23 -7.86 65.95 1.36 -6.33 65.38 0.50 -7.47 2 0 14.37-999 ?-999 ?-999 ? C1 EDO C 207 mGLY.C 129 65.73 3.69 -5.68 65.79 3.25 -4.79 66.52 5.96 -5.06 67.71 5.71 -5.05 65.57 5.14 -5.88-999.99-999.99-999.99 1 0 15.66-999 ?-999 ?-999 ? C2 EDO C 204 mARG.C 130 65.96 6.95 -4.38 64.98 7.03 -4.53 66.48 7.42 -2.04 65.63 6.62 -1.71 66.69 7.84 -3.50 66.23 9.30 -3.66 2 0 15.81-999 ?-999 ?-999 ? O2 EDO C 203 mPHE~C 131 67.26 8.03 -1.17 67.85 8.72 -1.58 67.20 6.17 0.51 66.38 5.70 1.29 67.24 7.69 0.27 65.97 8.29 0.92 3 0 15.64-999 ?-999 ?-999 ? O2 EDO C 203 mARG~C 132 68.09 5.39 -0.12 68.86 5.88 -0.53 67.94 3.24 1.16 67.08 2.41 1.50 67.89 3.93 -0.19 68.89 3.30 -1.15 2 0 16.42-999 ?-999 ?-999 ? C2 EDO C 204 mVAL~C 133 68.94 3.58 1.94 69.59 4.21 1.52 67.82 3.39 4.13 67.32 2.58 4.89 69.05 3.03 3.31 70.34 3.45 4.03 3 0 17.71-999 ?-999 ?-999 ? C2 EDO C 204 mGLY~C 134 67.32 4.60 3.95 67.80 5.15 3.26 64.90 4.29 4.33 64.07 3.97 5.17 66.15 5.06 4.70-999.99-999.99-999.99 1 0 15.87-999 ?-999 ?-999 ? C2 EDO C 204 mCYH~C 135 64.78 3.97 3.04 65.54 4.27 2.46 63.65 1.83 3.09 62.62 1.24 3.40 63.63 3.24 2.55 63.61 3.17 0.99 2 0 12.43-999 ?-999 ?-999 ? C2 EDO C 204 mALA~C 136 64.86 1.27 3.15 65.59 1.86 2.80 64.68 -0.15 5.16 63.96 -1.06 5.60 65.07 -0.09 3.69 66.55 -0.55 3.48 2 0 13.65-999 ?-999 ?-999 ? C2 EDO C 204 mLEU~C 137 65.08 0.87 5.90 65.59 1.57 5.39 63.31 1.28 7.58 62.66 0.70 8.44 64.79 0.93 7.35 65.72 1.92 8.08 3 0 14.90-999 ?-999 ?-999 ? C2 EDO C 204 mALA~C 138 62.77 2.18 6.75 63.41 2.60 6.11 60.56 1.18 6.66 59.58 0.94 7.33 61.35 2.48 6.82 60.93 3.52 5.75 2 0 11.99-999 ?-999 ?-999 ? C2 EDO C 204 mTHR~C 139 61.00 0.33 5.73 61.81 0.63 5.23 60.39 -1.82 6.74 59.39 -2.32 7.25 60.30 -0.94 5.50 60.84 -1.67 4.24 2 0 10.10-999 ?-999 ?-999 ? C2 EDO C 204 mALA~C 140 61.60 -1.99 7.25 62.31 -1.45 6.78 60.98 -2.53 9.60 60.46 -3.38 10.29 61.83 -2.91 8.39 63.33 -2.95 8.78 2 0 13.35-999 ?-999 ?-999 ? C2 EDO C 204 mPHE~C 141 60.81 -1.23 9.79 61.15 -0.65 9.05 58.64 -0.57 10.81 57.88 -0.39 11.78 60.15 -0.73 11.00 60.75 0.61 11.47 3 0 13.86-999 ?-999 ?-999 ? C2 EDO C 204 mSER~C 142 58.20 -0.68 9.56 58.89 -0.97 8.90 55.95 -1.61 8.93 54.75 -1.61 9.15 56.79 -0.39 9.24 56.71 0.58 8.08 2 0 10.59-999 ?-999 ?-999 ? C2 EDO C 204 mILE~C 143 56.59 -2.63 8.40 57.55 -2.44 8.23 55.36 -4.58 9.39 55.89 -4.42 10.50 55.91 -3.90 8.12 56.81 -4.90 7.35 3 0 9.92-999 ?-999 ?-999 ? C2 EDO C 204 mTHR.C 144 54.28 -5.33 9.18 53.96 -5.31 8.23 53.64 -7.58 9.98 53.23 -8.37 10.82 53.63 -6.09 10.24 52.22 -5.58 10.52 2 0 12.11-999 ?-999 ?-999 ? C2 EDO C 204 mARG.C 145 54.12 -7.94 8.80 54.22 -7.18 8.16 55.70 -9.35 7.57 56.07 -8.35 6.97 54.48 -9.33 8.49 53.29 -10.10 7.87 2 0 12.53-999 ?-999 ?-999 ? O2 EDO C 204 mPRO.C 146 56.35 -10.50 7.46 55.95 -11.30 7.90 57.43 -10.19 5.24 56.41 -10.52 4.63 57.60 -10.48 6.72 58.16 -11.90 6.93 3 0 13.14-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 147 58.45 -9.53 4.69 59.14 -9.25 5.36 59.94 -9.63 2.73 60.88 -9.89 3.50 58.56 -9.26 3.26 58.24 -7.76 2.96 3 0 11.12-999 ?-999 ?-999 ? O2 EDO C 204 mTHR^C 148 60.01 -9.70 1.40 59.12 -9.73 0.95 61.61 -8.32 0.29 60.76 -7.60 -0.22 61.28 -9.75 0.69 61.22 -10.63 -0.56 2 0 12.68-999 ?-999 ?-999 ? O2 EDO C 204 mLEU^C 149 62.84 -7.91 0.57 63.38 -8.57 1.10 64.51 -6.78 -0.78 65.47 -7.52 -0.49 63.33 -6.61 0.13 63.72 -5.71 1.31 3 0 12.64-999 ?-999 ?-999 ? O2 EDO C 204 mLEU^C 150 64.38 -6.11 -1.92 63.52 -5.60 -1.99 66.07 -4.75 -3.01 65.43 -3.69 -3.06 65.38 -6.10 -2.98 64.75 -6.47 -4.33 3 0 14.48-999 ?-999 ?-999 ? O2 EDO C 204 mPHE^C 151 67.39 -4.80 -2.90 67.75 -5.74 -2.92 69.24 -3.62 -3.90 70.26 -4.31 -3.86 68.21 -3.60 -2.77 68.80 -3.56 -1.36 3 0 16.61-999 ?-999 ?-999 ? O2 EDO C 204 mASP.C 152 68.91 -2.82 -4.91 68.04 -2.35 -4.78 71.06 -1.99 -5.80 71.12 -1.01 -5.04 69.72 -2.64 -6.11 68.93 -1.76 -7.09 2 0 15.42-999 ?-999 ?-999 ? C1 EDO C 207 mASP.C 153 72.12 -2.55 -6.37 71.92 -3.40 -6.85 73.90 -1.78 -4.87 74.36 -0.71 -4.45 73.45 -1.95 -6.29 73.46 -0.58 -6.98 2 0 17.51-999 ?-999 ?-999 ? C1 EDO C 207 mTYR.C 154 73.72 -2.86 -4.12 73.31 -3.62 -4.62 75.55 -3.30 -2.59 75.98 -4.32 -3.09 74.10 -2.92 -2.72 73.24 -3.95 -2.00 3 0 20.67-999 ?-999 ?-999 ? C1 EDO C 207 mSER.C 155 76.30 -2.44 -1.93 75.84 -1.57 -1.74 77.77 -2.81 -0.01 77.01 -2.15 0.70 77.68 -2.76 -1.53 78.68 -1.75 -2.12 2 0 23.85-999 ?-999 ?-999 ? C1 EDO C 207 mGLN.C 156 78.69 -3.64 0.47 79.19 -4.14 -0.23 79.59 -2.52 2.45 80.00 -2.45 3.61 78.92 -3.79 1.92 79.77 -5.02 2.23 2 0 27.09-999 ?-999 ?-999 ? O2 EDO C 203 mARG~C 157 79.69 -1.53 1.57 79.42 -1.80 0.64 79.55 0.22 3.27 78.42 -0.16 3.62 80.15 -0.18 1.93 79.75 0.85 0.86 2 0 23.99-999 ?-999 ?-999 ? O2 EDO C 203 mARG~C 158 80.34 0.96 4.02 81.21 1.19 3.58 78.50 1.76 5.39 77.71 1.23 6.18 79.97 1.40 5.36 80.79 2.64 5.74 2 0 22.91-999 ?-999 ?-999 ? O1 EDO D 212 mTRP~C 159 78.16 2.67 4.49 78.84 2.80 3.77 75.71 2.44 4.39 74.75 2.45 5.16 76.88 3.39 4.57 76.79 4.56 3.57 3 0 20.27-999 ?-999 ?-999 ? O2 EDO C 203 mGLN~C 160 75.82 1.59 3.38 76.71 1.61 2.92 74.65 -0.46 3.97 73.57 -1.00 4.23 74.72 0.73 3.02 74.86 0.25 1.58 2 0 22.13-999 ?-999 ?-999 ? O2 EDO C 203 mHIS~C 161 75.80 -0.82 4.53 76.55 -0.18 4.35 75.23 -1.90 6.69 74.97 -2.87 7.40 75.91 -2.06 5.32 77.38 -2.48 5.47 3 0 22.77-999 ?-999 ?-999 ? O2 EDO D 206 mGLN~C 162 74.91 -0.66 7.04 75.16 0.03 6.35 72.86 -1.05 8.44 72.29 -1.23 9.51 74.25 -0.38 8.35 74.15 1.13 8.65 2 0 19.11-999 ?-999 ?-999 ? O2 EDO D 206 mVAL~C 163 72.37 -1.45 7.28 73.01 -1.35 6.52 70.93 -3.42 7.74 69.87 -3.92 8.07 71.01 -2.00 7.17 70.49 -2.00 5.69 3 0 19.66-999 ?-999 ?-999 ? O2 EDO D 206 mGLU~C 164 72.07 -4.08 7.82 72.87 -3.49 7.69 71.69 -5.86 9.55 71.25 -6.96 9.90 72.10 -5.55 8.10 73.46 -6.14 7.72 2 0 20.09-999 ?-999 ?-999 ? O2 EDO D 206 mGLU~C 165 71.78 -4.83 10.36 72.12 -3.99 9.94 69.91 -5.22 11.89 69.43 -5.84 12.83 71.41 -4.97 11.76 71.77 -3.71 12.56 2 0 16.46-999 ?-999 ?-999 ? O2 EDO D 206 mPHE~C 166 69.17 -4.70 10.93 69.70 -4.29 10.18 67.10 -5.62 9.92 66.00 -6.16 10.09 67.71 -4.73 10.99 67.18 -3.31 10.84 3 0 16.60-999 ?-999 ?-999 ? O2 EDO D 206 mLEU~C 167 67.82 -5.77 8.81 68.70 -5.30 8.83 67.96 -7.94 7.64 67.48 -8.85 6.94 67.33 -6.57 7.68 67.58 -5.85 6.36 3 0 18.39-999 ?-999 ?-999 ? C2 EDO C 204 mGLY~C 168 69.04 -8.06 8.42 69.18 -7.28 9.03 70.86 -9.24 7.22 70.99 -8.27 6.46 69.92 -9.22 8.40-999.99-999.99-999.99 1 0 21.17-999 ?-999 ?-999 ? O2 EDO D 206 mALA.C 169 71.52 -10.39 7.07 71.27 -11.08 7.74 71.82 -10.85 4.67 70.80 -11.53 4.60 72.52 -10.61 6.01 73.43 -11.79 6.37 2 0 23.65-999 ?-999 ?-999 ? O2 EDO C 204 mPRO.C 170 72.32 -10.23 3.59 73.12 -9.63 3.70 72.13 -11.73 1.61 73.23 -12.23 1.86 71.63 -10.51 2.35 71.93 -9.27 1.50 3 0 22.01-999 ?-999 ?-999 ? O2 EDO C 204 mLEU^C 171 71.27 -12.19 0.72 70.33 -11.88 0.87 72.01 -12.14 -1.50 71.22 -11.27 -1.88 71.65 -13.06 -0.37 70.49 -13.96 -0.81 3 0 22.98-999 ?-999 ?-999 ? O2 EDO C 204 mMETC 172 73.23 -12.28 -2.01 73.77 -13.00 -1.57 73.40 -12.13 -4.41 73.73 -13.29 -4.59 73.69 -11.44 -3.12 75.19 -11.16 -3.05 2 0 21.24-999 ?-999 ?-999 ? C2 EDO C 207 mILE^C 173 72.77 -11.40 -5.32 72.45 -10.52 -4.98 73.26 -10.84 -7.57 72.68 -9.80 -7.87 72.59 -11.88 -6.68 71.09 -12.03 -7.07 3 0 18.15-999 ?-999 ?-999 ? C2 EDO C 207 mGLY.C 174 74.50 -11.12 -7.95 74.76 -12.08 -7.83 75.47 -8.91 -7.52 75.87 -9.05 -6.36 75.37 -10.08 -8.48-999.99-999.99-999.99 1 0 18.21-999 ?-999 ?-999 ? C2 EDO C 207 mARG.C 175 75.05 -7.74 -7.99 74.69 -7.80 -8.92 73.81 -6.22 -6.49 73.63 -5.18 -5.82 75.12 -6.50 -7.19 75.51 -5.31 -8.07 2 0 18.12-999 ?-999 ?-999 ? C2 EDO C 207 mLEU^C 176 72.88 -7.15 -6.64 73.17 -7.92 -7.21 71.45 -7.84 -4.74 71.72 -9.04 -4.74 71.55 -7.03 -6.01 70.47 -7.49 -6.98 3 0 16.69-999 ?-999 ?-999 ? C2 EDO C 207 mALA^C 177 71.07 -7.16 -3.65 70.94 -6.19 -3.83 69.38 -8.13 -2.10 68.49 -7.29 -2.22 70.85 -7.79 -2.33 71.39 -6.89 -1.20 2 0 19.53-999 ?-999 ?-999 ? C2 EDO C 207 mALA^C 178 69.14 -9.40 -1.78 69.94 -9.99 -1.87 67.83 -10.15 0.15 68.64 -10.95 0.66 67.82 -9.88 -1.36 67.43 -11.12 -2.10 2 0 18.08-999 ?-999 ?-999 ? O2 EDO C 204 mPHE^C 179 66.92 -9.48 0.85 66.37 -8.85 0.30 65.37 -10.24 2.59 64.39 -9.92 1.92 66.73 -9.68 2.29 66.87 -8.40 3.10 3 0 17.31-999 ?-999 ?-999 ? O2 EDO C 204 mGLN^C 180 65.33 -11.10 3.61 66.23 -11.42 3.92 63.89 -10.76 5.49 64.55 -10.98 6.50 64.07 -11.54 4.21 64.06 -13.04 4.46 2 0 16.66-999 ?-999 ?-999 ? O2 EDO C 204 mVAL^C 181 62.99 -9.81 5.41 62.42 -9.85 4.58 61.69 -9.16 7.37 60.60 -9.44 6.91 62.86 -8.79 6.46 62.67 -7.40 5.86 3 0 15.14-999 ?-999 ?-999 ? O2 EDO C 204 mGLU.C 182 61.96 -9.17 8.67 62.91 -8.91 8.88 60.57 -8.23 10.45 61.42 -7.35 10.65 60.98 -9.51 9.70 61.63 -10.44 10.70 2 0 16.14-999 ?-999 ?-999 ? O2 EDO C 204 mPRO.C 183 59.29 -8.12 10.86 58.67 -8.87 10.64 59.73 -6.78 12.85 60.17 -7.77 13.48 58.92 -6.93 11.60 57.47 -7.18 11.97 3 0 15.26-999 ?-999 ?-999 ? C2 EDO C 204 mGLN.C 184 59.90 -5.54 13.25 59.52 -4.83 12.66 60.45 -3.88 14.97 60.12 -2.98 14.22 60.60 -5.29 14.47 62.06 -5.48 14.23 2 0 15.12-999 ?-999 ?-999 ? O1 EDO D 206 mPRO.C 185 60.74 -3.70 16.25 61.06 -4.53 16.72 61.71 -1.47 16.58 62.78 -1.86 16.16 60.59 -2.42 16.90 60.59 -2.76 18.37 3 0 11.71-999 ?-999 ?-999 ? O1 EDO D 206 mILE.C 186 61.42 -0.20 16.77 60.49 -0.05 17.10 63.18 1.08 17.81 62.57 1.37 18.84 62.39 0.87 16.51 61.69 2.21 16.13 3 0 10.02-999 ?-999 ?-999 ? O1 EDO D 206 mPRO~C 187 64.51 0.89 17.79 64.90 0.55 16.93 65.50 2.67 19.23 65.89 3.39 18.32 65.29 1.17 19.00 66.64 0.49 18.74 3 0 7.10-999 ?-999 ?-999 ? O1 EDO D 206 mPRO~C 188 65.20 3.14 20.44 64.96 2.50 21.17 66.65 5.12 20.50 66.87 6.29 20.16 65.25 4.59 20.58 64.66 4.84 21.97 3 0 -4.96-999 ?-999 ?-999 ? C1 EDO D 206s mGLY~C 189 67.60 4.26 20.81 67.26 3.35 21.05 69.54 4.94 19.40 70.63 5.50 19.23 69.01 4.64 20.80-999.99-999.99-999.99 1 0 5.10-999 ?-999 ?-999 ? C1 EDO D 206 mSER~C 190 68.75 4.53 18.42 67.88 4.17 18.74 68.42 5.71 16.26 68.50 5.80 15.04 69.12 4.62 17.01 68.82 3.30 16.31 2 0 8.67-999 ?-999 ?-999 ? C1 EDO D 206 mLEU~C 191 67.75 6.58 17.00 67.89 6.49 17.98 67.67 8.59 15.50 67.21 8.97 14.40 66.89 7.59 16.35 65.98 8.30 17.36 3 0 9.54-999 ?-999 ?-999 ? C1 EDO D 206 mMETC 192 68.84 9.02 15.98 69.12 8.60 16.83 70.03 9.42 13.92 70.03 10.01 12.83 69.60 10.05 15.22 70.84 10.51 15.98 2 0 11.97-999 ?-999 ?-999 ? C1 EDO D 206 mGLN~C 193 70.43 8.16 14.01 70.37 7.79 14.94 69.76 7.29 11.85 69.87 7.55 10.65 70.90 7.42 12.81 71.39 6.01 13.16 2 0 13.56-999 ?-999 ?-999 ? C1 EDO D 206 mLEU~C 194 68.64 6.88 12.41 68.67 6.76 13.40 67.10 7.89 10.79 66.89 7.86 9.59 67.46 6.65 11.58 66.29 6.20 12.45 3 0 13.96-999 ?-999 ?-999 ? C1 EDO D 206 mILE~C 195 67.06 9.01 11.50 67.30 8.89 12.46 67.71 10.68 9.86 67.36 11.19 8.77 66.71 10.30 10.92 66.63 11.42 11.99 3 0 15.59-999 ?-999 ?-999 ? O2 EDO C 202 mARG~C 196 68.97 10.38 10.12 69.15 9.94 11.00 69.69 9.95 7.81 69.84 10.47 6.71 69.98 10.71 9.13 71.41 10.45 9.64 2 0 15.71-999 ?-999 ?-999 ? O2 EDO C 203 mTHR~C 197 69.22 8.72 7.93 69.01 8.43 8.86 67.84 8.33 5.95 67.79 8.15 4.73 69.05 7.91 6.73 68.91 6.41 7.03 2 0 16.79-999 ?-999 ?-999 ? O2 EDO C 203 mMETC 198 66.85 8.91 6.61 67.04 9.08 7.58 65.65 10.69 5.53 64.63 11.30 5.19 65.61 9.24 5.90 64.37 8.92 6.71 2 0 14.22-999 ?-999 ?-999 ? C1 EDO C 202 mTHR~C 199 66.86 11.23 5.59 67.56 10.63 5.98 68.36 12.76 4.26 68.78 13.88 3.91 67.11 12.61 5.10 67.11 13.68 6.24 2 0 12.18-999 ?-999 ?-999 ? C1 EDO C 202 mSER.C 200 68.93 11.62 3.87 68.49 10.81 4.26 69.68 11.00 1.61 69.49 9.78 1.49 70.08 11.57 2.96 71.18 10.68 3.54 2 0 11.77-999 ?-999 ?-999 ? O2 EDO C 203 mPRO.C 201 69.54 11.86 0.58 69.83 12.80 0.75 69.89 10.35 -1.37 71.11 10.38 -1.13 68.97 11.36 -0.68 68.84 12.62 -1.55 3 0 11.55-999 ?-999 ?-999 ? O2 EDO C 203 mGLN.D 8 73.45 43.07 37.04 73.11 43.86 36.53 74.35 40.72 36.89 73.85 40.59 35.76 73.96 41.89 37.80 72.94 41.41 38.85 2 0 10.11-999 ?-999 ?-999 ? O2 EDO D 205 mMETD 9 75.22 39.87 37.44 75.36 40.01 38.42 75.36 37.43 36.96 75.85 36.43 36.46 75.90 38.84 36.65 77.41 38.98 36.81 2 0 9.45-999 ?-999 ?-999 ? O2 EDO D 205 mARG.D 10 74.27 37.39 37.71 73.99 38.27 38.08 72.53 35.83 36.87 71.74 36.68 36.53 73.58 36.13 37.96 72.93 36.18 39.32 2 0 -5.82-999 ?-999 ?-999 ? O2 EDO D 205s mPRO.D 11 72.54 34.63 36.29 73.28 34.01 36.58 70.10 34.37 35.93 69.88 33.82 36.98 71.49 34.32 35.31 71.81 32.90 34.89 3 0 -4.95-999 ?-999 ?-999 ? O2 EDO D 205s mGLU.D 12 69.19 35.02 35.23 69.54 35.38 34.36 66.92 34.07 35.25 67.09 33.49 34.17 67.82 35.19 35.71 67.23 36.54 35.29 2 0 3.96-999 ?-999 ?-999 ? O2 EDO D 205 mLEU.D 13 66.01 33.71 36.13 66.12 34.16 37.02 63.82 33.64 35.31 63.39 34.55 35.98 64.96 32.76 35.82 64.63 31.91 37.06 3 0 4.98-999 ?-999 ?-999 ? O2 EDO D 205 mTHR.D 14 63.42 33.41 34.07 63.92 32.68 33.61 61.11 33.28 33.39 60.64 32.86 32.34 62.33 34.20 33.47 62.72 34.82 32.12 2 0 8.49-999 ?-999 ?-999 ? O2 EDO D 205 mMETD 15 60.75 32.87 34.59 61.47 32.95 35.27 58.79 33.22 35.93 59.48 33.83 36.74 59.43 32.33 34.88 59.58 30.92 35.48 2 0 8.86-999 ?-999 ?-999 ? O1 EDO D 213 mPRO~D 16 57.45 33.31 35.94 56.98 32.93 35.14 57.12 33.23 38.38 57.48 32.04 38.39 56.74 33.90 37.05 55.27 33.63 36.75 3 0 7.55-999 ?-999 ?-999 ? C1 EDO A 204 mPRO~D 17 56.91 33.94 39.49 56.48 34.84 39.37 56.72 32.00 41.10 57.43 31.07 41.54 57.32 33.37 40.76 56.92 34.43 41.76 3 0 -4.11-999 ?-999 ?-999 ? C1 EDO A 204s mALA~D 18 55.42 31.85 40.86 54.99 32.66 40.47 55.35 29.44 40.37 55.51 28.31 40.86 54.73 30.58 41.17 53.19 30.67 40.87 2 0 -3.46-999 ?-999 ?-999 ? O1 EDO A 204s mGLU~D 19 55.61 29.72 39.10 55.40 30.65 38.82 57.61 28.32 38.61 57.98 27.13 38.58 56.16 28.71 38.21 56.08 29.15 36.72 2 0 7.19-999 ?-999 ?-999 ? O1 EDO A 204 mALA~D 20 58.40 29.31 38.94 57.95 30.20 38.84 59.83 28.28 40.69 60.73 27.48 40.91 59.79 29.10 39.39 60.56 30.40 39.54 2 0 -4.50-999 ?-999 ?-999 ? O1 EDO D 213s mGLU~D 21 58.84 28.51 41.54 58.17 29.19 41.24 58.44 26.35 42.56 58.99 25.47 43.20 58.77 27.80 42.83 57.81 28.39 43.80 2 0 -3.99-999 ?-999 ?-999 ? O1 EDO D 213s mALA~D 22 57.54 26.13 41.59 57.14 26.96 41.20 58.43 24.05 40.62 58.66 22.88 40.88 57.19 24.77 41.16 56.10 24.82 40.07 2 0 6.29-999 ?-999 ?-999 ? O2 EDO D 203 mLEU~D 23 59.19 24.76 39.82 58.83 25.67 39.64 61.39 23.83 40.41 62.01 22.78 40.41 60.43 24.19 39.26 61.12 25.19 38.34 3 0 6.66-999 ?-999 ?-999 ? C1 EDO D 213 mARG~D 24 61.55 24.74 41.38 61.05 25.60 41.25 62.03 23.15 43.21 62.89 22.32 43.56 62.42 24.43 42.53 62.41 25.55 43.59 2 0 -4.82-999 ?-999 ?-999 ? C1 EDO D 213s mMETD 25 60.72 23.00 43.48 60.13 23.75 43.16 60.50 20.56 43.44 60.86 19.55 44.05 60.22 21.83 44.18 58.72 21.99 44.53 2 0 7.72-999 ?-999 ?-999 ? O4 PG4 D 216 mALA~D 26 60.36 20.58 42.11 60.07 21.47 41.75 62.12 19.07 41.34 62.54 17.95 41.46 60.63 19.39 41.28 60.19 19.61 39.84 2 0 8.57-999 ?-999 ?-999 ? O2 EDO D 203 mTYR~D 27 62.94 20.11 41.31 62.46 20.99 41.29 64.86 19.38 42.69 65.76 18.52 42.79 64.43 19.92 41.32 65.14 21.24 41.01 3 0 9.66-999 ?-999 ?-999 ? C1 EDO D 213 mGLU~D 28 64.22 19.88 43.76 63.52 20.56 43.56 64.34 17.90 45.24 65.11 17.18 45.87 64.59 19.41 45.12 63.81 20.14 46.22 2 0 10.23-999 ?-999 ?-999 ? C1 EDO D 213 mGLU~D 29 63.27 17.44 44.62 62.77 18.14 44.12 63.76 15.09 43.83 63.89 13.90 44.10 62.91 16.01 44.71 61.43 15.79 44.43 2 0 9.69-999 ?-999 ?-999 ? O5 PG4 D 216 mALA~D 30 64.36 15.67 42.79 64.23 16.66 42.74 66.57 14.74 42.30 67.10 15.58 42.97 65.14 14.91 41.81 65.11 15.63 40.42 2 0 8.74-999 ?-999 ?-999 ? O2 EDO D 208 mGLU.D 31 67.18 13.63 41.94 66.60 12.89 41.58 69.33 13.92 40.77 70.31 14.64 40.76 68.61 13.54 42.07 69.00 12.13 42.50 2 0 -5.05-999 ?-999 ?-999 ? O2 EDO D 208s mVAL^D 32 68.82 13.38 39.68 68.05 12.77 39.85 68.38 14.51 37.54 67.19 14.19 37.35 69.37 13.65 38.34 69.71 12.34 37.59 3 0 5.88-999 ?-999 ?-999 ? O1 EDO D 204 mILE^D 33 68.93 15.62 37.07 69.92 15.68 37.25 68.80 16.85 34.95 70.02 17.01 34.76 68.21 16.67 36.38 68.26 18.01 37.15 3 0 5.82-999 ?-999 ?-999 ? O1 EDO D 204 mLEU^D 34 67.92 16.77 33.97 67.01 16.49 34.28 67.49 18.28 32.14 66.26 18.34 32.25 68.24 17.05 32.57 67.82 15.91 31.65 3 0 4.78-999 ?-999 ?-999 ? O1 EDO D 204 mGLU^D 35 68.23 19.28 31.64 69.23 19.16 31.66 67.91 20.61 29.65 69.06 20.37 29.20 67.60 20.44 31.13 68.08 21.75 31.79 2 0 8.24-999 ?-999 ?-999 ? O1 EDO D 204 mTYR^D 36 66.91 21.08 28.93 66.03 21.02 29.40 66.91 23.12 27.70 65.82 23.65 27.96 67.08 21.63 27.59 66.07 21.08 26.65 3 0 10.42-999 ?-999 ?-999 ? C1 EDO D 204 mGLY.D 37 68.01 23.81 27.45 68.78 23.28 27.08 68.69 25.52 29.06 68.32 25.00 30.05 68.04 25.23 27.70-999.99-999.99-999.99 1 0 13.34-999 ?-999 ?-999 ? C1 EDO D 204 mSER.D 38 69.67 26.40 29.09 69.86 26.81 28.20 70.18 28.18 30.72 69.91 29.05 29.89 70.40 26.71 30.32 71.91 26.40 30.11 2 0 10.80-999 ?-999 ?-999 ? C2 EDO D 205 mGLY~D 39 70.21 28.44 32.01 70.33 27.65 32.61 69.76 29.83 33.95 70.37 29.11 34.73 70.10 29.81 32.49-999.99-999.99-999.99 1 0 7.55-999 ?-999 ?-999 ? C2 EDO D 205 mGLY~D 40 68.78 30.65 34.32 68.37 31.19 33.59 67.94 29.40 36.32 68.17 29.15 37.50 68.36 30.73 35.71-999.99-999.99-999.99 1 0 -3.99-999 ?-999 ?-999 ? C2 EDO D 205s mSER~D 41 67.33 28.53 35.52 67.22 28.85 34.58 68.05 26.38 36.47 68.01 25.69 37.52 66.87 27.23 36.05 66.04 26.46 35.04 2 0 6.09-999 ?-999 ?-999 ? C2 EDO D 205 mTHR~D 42 69.14 26.57 35.75 69.03 27.24 35.02 71.00 26.23 37.35 71.54 25.43 38.07 70.39 25.81 36.01 71.41 26.03 34.89 2 0 7.44-999 ?-999 ?-999 ? C2 EDO D 205 mVAL~D 43 70.88 27.52 37.66 70.38 28.05 36.97 70.61 27.53 40.04 71.16 27.16 41.08 71.42 28.09 38.89 71.37 29.62 38.90 3 0 5.09-999 ?-999 ?-999 ? C2 EDO D 205 mVAL~D 44 69.28 27.44 39.84 68.94 27.79 38.97 68.92 25.46 41.19 69.07 25.11 42.36 68.43 26.87 40.86 66.91 26.83 40.46 3 0 5.08-999 ?-999 ?-999 ? O1 EDO D 205 mALA~D 45 69.19 24.67 40.16 69.04 25.11 39.28 71.04 23.25 41.03 71.27 22.47 41.93 69.68 23.27 40.33 69.77 22.51 38.98 2 0 8.09-999 ?-999 ?-999 ? O2 EDO D 202 mALA~D 46 71.89 24.18 40.62 71.51 24.82 39.95 73.36 24.51 42.57 74.30 24.08 43.22 73.26 24.26 41.08 74.06 25.32 40.27 2 0 -4.68-999 ?-999 ?-999 ? O2 EDO D 202s mGLU~D 47 72.36 25.23 43.08 71.63 25.40 42.42 71.70 24.72 45.38 71.67 24.93 46.58 72.34 25.71 44.44 71.65 27.08 44.50 2 0 -4.19-999 ?-999 ?-999 ? C2 EDO D 202s mLEU.D 48 71.25 23.60 44.83 71.35 23.55 43.83 71.76 21.44 45.78 72.44 21.13 44.81 70.68 22.53 45.63 69.39 21.99 45.00 3 0 7.64-999 ?-999 ?-999 ? C2 EDO D 202 mPRO.D 49 71.88 20.83 46.96 71.23 21.10 47.67 72.53 18.47 46.57 71.35 18.15 46.53 72.93 19.82 47.12 73.09 19.71 48.65 3 0 8.41-999 ?-999 ?-999 ? O2 EDO D 208 mGLY.D 50 73.53 17.72 46.18 74.40 18.20 46.13 72.78 16.03 44.45 72.22 14.97 44.26 73.37 16.32 45.84-999.99-999.99-999.99 1 0 -4.83-999 ?-999 ?-999 ? O2 EDO D 208s mLYS.D 51 72.87 16.99 43.53 73.36 17.80 43.85 73.30 16.52 41.10 74.47 16.93 41.11 72.29 16.85 42.18 71.54 18.14 41.76 2 0 -4.27-999 ?-999 ?-999 ? O2 EDO D 208s mHIS^D 52 72.84 15.76 40.12 71.95 15.34 40.29 72.86 16.27 37.78 71.74 15.88 37.45 73.63 15.59 38.89 73.82 14.12 38.58 3 0 -3.97-999 ?-999 ?-999 ? O1 EDO D 208s mVAL^D 53 73.43 17.36 37.26 74.38 17.48 37.57 73.41 18.35 34.98 74.62 18.50 34.88 72.72 18.29 36.33 72.62 19.74 36.92 3 0 6.71-999 ?-999 ?-999 ? O1 EDO D 204 mTHR^D 54 72.62 18.18 33.93 71.67 17.96 34.16 72.22 19.24 31.83 71.00 19.08 31.85 73.12 18.30 32.56 73.13 16.93 31.82 2 0 -5.48-999 ?-999 ?-999 ? C2 EDO D 204s mSER^D 55 72.81 20.25 31.19 73.81 20.22 31.23 72.47 21.46 29.06 73.60 21.88 28.78 72.04 21.28 30.50 72.15 22.61 31.27 2 0 8.25-999 ?-999 ?-999 ? C2 EDO D 204 mVAL^D 56 71.56 21.10 28.16 70.74 20.73 28.59 71.50 22.68 26.24 70.45 23.26 26.46 71.73 21.25 26.68 70.78 20.29 25.91 3 0 9.32-999 ?-999 ?-999 ? C2 EDO D 204 mGLU^D 57 72.47 23.22 25.54 73.20 22.57 25.31 72.90 24.81 23.71 73.95 24.41 23.36 72.47 24.63 25.15 73.42 25.40 26.05 2 0 8.98-999 ?-999 ?-999 ? C1 EDO D 210 mSER.D 58 72.11 25.52 22.94 71.28 25.83 23.40 73.35 27.01 21.30 73.94 27.14 20.25 72.46 25.79 21.54 71.20 25.90 20.68 2 0 9.59-999 ?-999 ?-999 ? C2 EDO D 210 mASP~D 59 73.38 27.93 22.24 72.88 27.67 23.06 75.46 29.02 22.68 75.61 28.97 23.90 74.09 29.19 22.06 73.30 30.32 22.76 2 0 7.85-999 ?-999 ?-999 ? C2 EDO D 214 mARG~D 60 76.47 28.93 21.83 76.20 29.05 20.87 78.34 29.75 23.27 78.90 29.45 24.33 77.85 28.68 22.29 78.82 28.57 21.12 2 0 5.04-999 ?-999 ?-999 ? C1 EDO D 210s mALA~D 61 78.07 31.00 22.93 77.49 31.10 22.12 77.97 32.14 25.10 78.63 32.40 26.11 78.60 32.12 23.72 78.42 33.48 22.98 2 0 -4.25-999 ?-999 ?-999 ? O1 EDO D 214s mTRP~D 62 76.69 31.77 25.15 76.29 31.56 24.26 76.42 30.51 27.20 76.54 30.60 28.42 75.95 31.69 26.39 74.43 31.58 26.14 3 0 7.34-999 ?-999 ?-999 ? C1 EDO D 210 mALA~D 63 76.68 29.41 26.53 76.50 29.49 25.55 78.52 28.53 27.90 78.80 28.10 29.00 77.21 28.18 27.20 77.42 27.03 26.22 2 0 4.62-999 ?-999 ?-999 ? C1 EDO D 210 mARG~D 64 79.30 29.36 27.23 78.90 29.69 26.37 80.46 30.62 28.96 81.16 30.45 29.96 80.62 29.76 27.73 81.43 30.48 26.65 2 0 -3.49-999 ?-999 ?-999 ? O1 EDO D 210s mMETD 65 79.51 31.55 28.90 79.09 31.61 27.99 78.63 31.60 31.25 79.00 31.88 32.40 79.13 32.39 30.06 78.13 33.47 29.69 2 0 7.27-999 ?-999 ?-999 ? O1 EDO D 210 mMETD 66 77.81 30.59 30.99 77.61 30.46 30.01 78.39 29.03 32.77 78.43 28.94 34.00 77.25 29.77 32.06 76.19 28.78 31.55 2 0 8.19-999 ?-999 ?-999 ? O1 EDO D 210 mLYS~D 67 79.31 28.52 31.97 79.16 28.70 31.00 81.33 28.67 33.37 81.78 28.28 34.44 80.42 27.76 32.52 81.23 27.10 31.42 2 0 -5.97-999 ?-999 ?-999 ? O1 EDO D 207s mALA~D 68 81.54 29.89 32.90 81.10 30.08 32.02 81.71 31.18 34.97 82.36 31.33 36.01 82.38 30.84 33.63 82.65 32.14 32.79 2 0 8.30-999 ?-999 ?-999 ? O1 EDO D 210 mTRP~D 69 80.39 31.36 34.92 79.99 31.25 34.01 79.71 30.56 37.12 79.92 30.79 38.31 79.61 31.69 36.11 78.12 31.97 35.80 3 0 -7.79-999 ?-999 ?-999 ? O2 EDO D 202s mLEU~D 70 79.66 29.33 36.61 79.63 29.29 35.62 81.05 27.92 38.10 81.20 27.37 39.22 79.64 28.16 37.50 79.13 26.89 36.77 3 0 -4.92-999 ?-999 ?-999 ? O1 EDO D 207s mALA~D 71 82.07 28.38 37.38 81.81 28.80 36.51 83.65 29.26 39.01 84.32 28.96 39.98 83.45 28.28 37.86 84.46 28.52 36.76 2 0 6.04-999 ?-999 ?-999 ? O1 EDO D 207 mALA~D 72 83.03 30.43 38.90 82.48 30.48 38.07 82.22 31.26 41.08 82.46 31.71 42.20 83.13 31.52 39.89 82.75 32.83 39.23 2 0 8.14-999 ?-999 ?-999 ? O2 EDO D 202 mASN~D 73 81.17 30.50 40.82 81.17 30.13 39.89 79.81 28.75 41.87 78.84 28.28 41.29 80.11 30.25 41.81 78.86 31.02 41.40 2 0 -4.62-999 ?-999 ?-999 ? O2 EDO D 202s mPRO.D 74 80.69 28.00 42.54 81.37 28.48 43.09 79.26 26.01 42.96 78.69 26.57 43.89 80.58 26.55 42.41 81.77 26.03 43.19 3 0 -4.61-999 ?-999 ?-999 ? O2 EDO D 202s mPRO.D 75 78.79 24.92 42.38 79.32 24.54 41.62 77.65 23.86 44.32 78.73 23.63 44.85 77.56 24.36 42.87 77.33 23.18 41.94 3 0 -3.71-999 ?-999 ?-999 ? C2 EDO D 202s mALA.D 76 76.49 23.64 44.89 75.71 23.80 44.28 76.98 21.84 46.48 77.31 21.13 45.54 76.37 23.19 46.28 74.92 23.22 46.73 2 0 5.36-999 ?-999 ?-999 ? C2 EDO D 202 mGLU.D 77 77.15 21.51 47.75 76.84 22.19 48.41 77.12 19.06 47.38 75.89 18.88 47.40 77.76 20.23 48.11 77.69 19.99 49.64 2 0 9.02-999 ?-999 ?-999 ? C2 EDO D 202 mGLY.D 78 77.97 18.29 46.74 78.90 18.66 46.72 76.98 17.18 44.76 76.56 16.23 44.17 77.59 17.01 46.14-999.99-999.99-999.99 1 0 -5.64-999 ?-999 ?-999 ? C1 EDO D 208s mTHR.D 79 76.90 18.41 44.28 77.29 19.08 44.91 77.29 19.00 41.88 78.28 19.72 42.07 76.29 18.75 42.97 75.28 19.95 43.12 2 0 5.19-999 ?-999 ?-999 ? C1 EDO D 208 mGLU^D 80 77.03 18.39 40.73 76.24 17.78 40.77 76.91 19.10 38.41 75.78 18.63 38.25 77.80 18.58 39.52 78.41 17.24 39.10 2 0 -3.52-999 ?-999 ?-999 ? O2 EDO D 207s mVAL^D 81 77.39 20.12 37.71 78.29 20.43 38.02 77.46 20.68 35.32 78.62 21.13 35.25 76.65 20.73 36.60 76.19 22.22 36.90 3 0 4.00-999 ?-999 ?-999 ? O2 EDO D 207 mASN^D 82 76.88 20.08 34.29 75.97 19.70 34.49 76.74 20.70 31.93 75.61 20.32 31.59 77.51 19.98 33.00 77.69 18.51 32.59 2 0 5.58-999 ?-999 ?-999 ? O1 EDO D 207 mILE^D 83 77.34 21.78 31.44 78.21 21.97 31.89 77.23 22.04 29.05 78.45 22.02 28.76 76.75 22.59 30.36 77.14 24.09 30.47 3 0 7.12-999 ?-999 ?-999 ? O1 EDO D 207 mVAL^D 84 76.28 21.57 28.24 75.35 21.76 28.55 76.24 21.65 25.77 75.09 21.67 25.35 76.63 20.83 26.99 76.01 19.43 26.92 3 0 6.97-999 ?-999 ?-999 ? O2 EDO D 210 mTRP^D 85 77.20 22.40 25.23 78.06 22.41 25.74 76.75 22.13 22.88 77.58 21.27 22.64 76.95 23.14 23.98 78.04 24.15 23.59 3 0 5.20-999 ?-999 ?-999 ? O2 EDO D 210 mTHR.D 86 75.60 22.26 22.25 75.07 23.06 22.53 74.95 22.09 19.93 74.03 22.88 19.79 75.16 21.33 21.23 73.88 20.62 21.70 2 0 8.17-999 ?-999 ?-999 ? O2 EDO D 210 mASP.D 87 75.83 21.83 18.98 76.36 21.00 19.17 74.85 22.50 16.73 74.77 21.46 16.11 75.98 22.68 17.77 77.29 22.34 17.08 2 0 9.15-999 ?-999 ?-999 ? O2 EDO D 210 mILE.D 88 74.05 23.55 16.55 74.23 24.31 17.18 73.22 24.73 14.53 72.31 25.22 13.91 73.00 23.59 15.54 71.55 23.64 16.18 3 0 11.95-999 ?-999 ?-999 ? C2 EDO D 214 mGLY.D 89 74.46 25.17 14.47 75.09 24.65 15.03 74.81 27.63 14.40 74.46 27.70 15.59 74.86 26.31 13.65-999.99-999.99-999.99 1 0 9.76-999 ?-999 ?-999 ? C2 EDO D 214 mPRO.D 90 75.22 28.72 13.73 75.58 28.56 12.81 73.69 30.32 14.83 72.71 30.02 14.15 75.11 30.04 14.37 75.53 31.02 13.26 3 0 7.51-999 ?-999 ?-999 ? C2 EDO D 214 mTHR.D 91 73.61 30.90 16.03 74.50 31.10 16.45 72.16 32.69 16.89 73.13 33.48 16.90 72.35 31.20 16.66 72.26 30.46 18.00 2 0 8.71-999 ?-999 ?-999 ? C2 EDO D 214 mGLY~D 92 70.90 33.06 17.03 70.25 32.32 16.84 69.73 34.38 18.72 70.11 33.72 19.69 70.50 34.41 17.41-999.99-999.99-999.99 1 0 10.12-999 ?-999 ?-999 ? C1 EDO D 214 mASP~D 93 68.61 35.09 18.74 68.38 35.52 17.86 67.28 33.88 20.38 66.82 33.08 19.57 67.81 35.22 19.94 66.63 36.16 19.74 2 0 12.67-999 ?-999 ?-999 ? C1 EDO D 214 mTRP~D 94 67.38 33.68 21.68 67.86 34.41 22.16 67.46 31.25 21.85 66.86 30.18 21.95 66.83 32.52 22.36 65.32 32.42 22.16 3 0 13.82-999 ?-999 ?-999 ? C1 EDO D 214 mGLY~D 95 68.64 31.37 21.29 68.95 32.32 21.19 68.89 29.58 19.63 69.20 28.44 19.28 69.42 30.21 20.89-999.99-999.99-999.99 1 0 11.44-999 ?-999 ?-999 ? C1 EDO D 214 mHIS.D 96 68.07 30.36 18.93 67.86 31.22 19.39 68.57 30.04 16.53 69.30 31.02 16.44 67.53 29.98 17.63 66.42 30.95 17.26 3 0 13.39-999 ?-999 ?-999 ? C1 EDO D 214 mPRO.D 97 68.63 29.01 15.67 68.01 28.25 15.84 69.21 30.19 13.64 68.04 30.48 13.41 69.57 29.06 14.57 69.42 27.71 13.84 3 0 12.34-999 ?-999 ?-999 ? C2 EDO D 214 mVAL.D 98 70.25 30.81 13.14 71.12 30.41 13.42 69.56 31.54 10.91 68.75 32.22 10.30 70.10 31.99 12.27 71.43 32.75 12.15 3 0 12.54-999 ?-999 ?-999 ? C2 EDO D 214 mSER.D 99 70.00 30.37 10.45 70.72 29.97 11.02 69.35 28.27 9.38 69.62 27.73 10.46 69.45 29.76 9.23 70.30 30.05 8.00 2 0 10.87-999 ?-999 ?-999 ? O1 EDO C 203 mASP.D 100 68.91 27.60 8.32 68.72 28.16 7.52 69.97 25.48 7.82 69.93 24.35 7.36 68.74 26.15 8.40 67.41 25.65 7.78 2 0 9.08-999 ?-999 ?-999 ? O1 EDO C 203 mALA.D 101 71.09 26.20 7.90 70.98 27.10 8.33 72.75 24.34 7.93 73.14 23.44 7.17 72.35 25.70 7.39 73.48 26.72 7.61 2 0 7.97-999 ?-999 ?-999 ? O1 EDO C 203 mLYS~D 102 72.66 24.19 9.25 72.27 24.98 9.73 71.93 22.07 10.30 71.95 21.37 11.32 73.11 22.97 9.91 73.95 23.31 11.13 2 0 10.20-999 ?-999 ?-999 ? C2 EDO C 203 mTRP~D 103 70.92 22.06 9.44 71.08 22.62 8.62 69.99 19.79 9.92 69.30 19.10 10.66 69.70 21.27 9.70 68.67 21.43 8.58 3 0 10.66-999 ?-999 ?-999 ? C2 EDO C 203 mARG~D 104 71.06 19.31 9.32 71.59 19.99 8.81 71.76 17.51 10.89 71.70 16.33 11.29 71.39 17.87 9.44 72.50 17.47 8.52 2 0 11.31-999 ?-999 ?-999 ? C2 EDO C 203 mSER~D 105 72.14 18.53 11.64 72.13 19.40 11.14 71.40 18.60 14.06 71.57 18.35 15.27 72.51 18.39 13.07 73.63 19.36 13.42 2 0 14.29-999 ?-999 ?-999 ? C2 EDO C 203 mTYR~D 106 70.25 19.04 13.57 70.18 19.05 12.58 68.79 18.35 15.44 68.61 18.63 16.63 69.18 19.46 14.48 67.95 20.05 13.77 3 0 15.06-999 ?-999 ?-999 ? O1 EDO C 202 mPRO~D 107 68.71 17.08 14.95 68.96 16.92 14.00 69.19 15.87 17.11 68.83 15.23 18.11 68.26 16.07 15.92 68.19 14.79 15.07 3 0 15.12-999 ?-999 ?-999 ? C1 EDO D 206 mASP~D 108 70.40 16.37 16.99 70.56 16.87 16.14 70.90 16.88 19.30 71.17 16.47 20.40 71.39 16.18 18.06 72.77 16.77 17.71 2 0 13.42-999 ?-999 ?-999 ? C2 EDO D 204 mTYR~D 109 70.20 17.99 19.11 70.03 18.22 18.15 68.77 18.01 21.17 69.03 17.87 22.37 69.75 18.79 20.25 69.13 20.10 19.79 3 0 12.54-999 ?-999 ?-999 ? C2 EDO D 204 mPRO~D 110 67.67 17.50 20.62 67.48 17.71 19.66 67.44 15.35 21.89 67.19 14.82 23.01 66.84 16.69 21.50 65.54 16.49 20.69 3 0 11.39-999 ?-999 ?-999 ? C1 EDO D 204 mLEU~D 111 68.20 14.75 20.98 68.49 15.35 20.23 69.93 12.96 21.69 70.08 11.89 22.30 68.55 13.34 21.12 68.35 12.62 19.76 3 0 10.12-999 ?-999 ?-999 ? C1 EDO D 206 mALA~D 112 70.94 13.79 21.45 70.65 14.69 21.13 72.63 13.06 23.12 73.34 12.15 23.45 72.34 13.38 21.64 73.31 14.49 21.11 2 0 9.28-999 ?-999 ?-999 ? O1 EDO D 212 mVAL~D 113 71.99 13.82 24.00 71.35 14.46 23.57 71.80 12.38 26.01 72.34 11.93 27.02 72.21 13.73 25.44 71.55 14.85 26.25 3 0 5.66-999 ?-999 ?-999 ? C2 EDO D 204 mTRP~D 114 70.88 11.71 25.31 70.58 12.17 24.48 71.41 9.30 25.51 71.30 8.22 26.09 70.38 10.40 25.77 69.00 10.06 25.17 3 0 -5.43-999 ?-999 ?-999 ? C1 EDO D 212s mARG~D 115 72.44 9.63 24.75 72.41 10.59 24.47 74.88 9.09 24.92 75.90 8.47 24.65 73.53 8.67 24.36 73.68 8.54 22.82 2 0 -3.81-999 ?-999 ?-999 ? O1 EDO D 212s mTHR~D 116 74.88 10.12 25.73 73.96 10.46 25.95 76.92 9.67 27.06 76.36 8.80 27.74 76.13 10.68 26.23 75.89 12.04 27.01 2 0 -4.94-999 ?-999 ?-999 ? O1 EDO D 212s mGLU.D 117 78.25 9.77 26.94 78.55 10.38 26.21 78.93 9.61 29.21 78.87 10.85 29.40 79.16 9.03 27.83 80.64 9.16 27.41 2 0 5.65-999 ?-999 ?-999 ? O1 EDO D 212 mGLY.D 118 78.76 8.72 30.16 78.81 7.77 29.85 77.05 9.42 31.75 76.71 10.16 32.68 78.52 9.10 31.53-999.99-999.99-999.99 1 0 5.97-999 ?-999 ?-999 ? O2 EDO D 204 mPHE.D 119 76.21 8.86 30.87 76.67 8.40 30.12 74.21 8.46 32.38 74.50 7.38 32.86 74.73 8.92 31.02 74.00 8.10 29.94 3 0 3.51-999 ?-999 ?-999 ? O2 EDO D 204s mARG.D 120 73.38 9.31 32.94 73.33 10.19 32.47 71.12 9.31 33.87 70.77 10.37 33.39 72.60 9.01 34.12 73.15 9.82 35.29 2 0 -3.64-999 ?-999 ?-999 ? O2 EDO D 215s mHIS.D 121 70.29 8.32 34.14 70.72 7.52 34.56 68.29 9.61 34.64 68.42 9.66 35.85 68.86 8.44 33.84 68.10 7.14 34.14 3 0 -3.98-999 ?-999 ?-999 ? O2 EDO D 215s mPRO.D 122 67.67 10.58 33.96 67.66 10.51 32.97 65.88 11.21 35.58 65.22 10.22 35.30 67.05 11.65 34.73 66.54 12.62 33.63 3 0 4.49-999 ?-999 ?-999 ? O1 EDO D 204 mASP.D 123 65.68 11.96 36.66 66.46 12.54 36.90 63.51 13.01 36.96 62.28 12.82 36.95 64.46 11.94 37.42 64.77 12.15 38.91 2 0 7.99-999 ?-999 ?-999 ? O1 EDO D 204 mVAL^D 124 64.08 14.15 36.60 65.07 14.16 36.72 63.93 15.81 34.80 65.15 15.90 34.69 63.30 15.29 36.07 63.15 16.47 37.11 3 0 8.55-999 ?-999 ?-999 ? O1 EDO D 204 mVAL^D 125 63.07 16.12 33.85 62.13 15.88 34.07 62.77 18.11 32.42 61.56 18.22 32.51 63.48 16.75 32.59 63.20 15.84 31.35 3 0 8.22-999 ?-999 ?-999 ? O1 EDO D 204 mLEU^D 126 63.56 19.14 32.20 64.53 18.91 32.23 63.18 20.81 30.42 64.27 20.73 29.84 63.05 20.49 31.93 63.73 21.60 32.73 3 0 10.80-999 ?-999 ?-999 ? O1 EDO D 204 mVAL^D 127 62.03 21.07 29.79 61.23 20.94 30.37 61.79 23.01 28.39 60.68 23.50 28.64 61.99 21.49 28.38 60.86 20.82 27.62 3 0 12.94-999 ?-999 ?-999 ? C1 EDO D 204 mASP.D 128 62.87 23.72 28.10 63.64 23.18 27.77 63.88 25.78 27.25 64.49 26.78 27.54 62.91 25.17 28.24 63.26 25.55 29.69 2 0 14.23-999 ?-999 ?-999 ? C2 EDO D 205 mGLY.D 129 64.04 25.15 26.10 63.48 24.32 26.00 64.36 25.68 23.72 63.27 26.21 23.51 64.98 25.64 25.09-999.99-999.99-999.99 1 0 15.56-999 ?-999 ?-999 ? C1 EDO D 204 mARG.D 130 65.05 25.02 22.81 65.89 24.62 23.18 64.11 23.47 21.15 64.20 22.60 22.01 64.62 24.91 21.41 65.77 25.21 20.46 2 0 16.96-999 ?-999 ?-999 ? C1 EDO D 204 mPHE~D 131 63.53 23.29 19.98 63.54 24.10 19.39 62.08 21.43 20.73 62.19 20.21 21.03 62.93 22.01 19.61 64.03 20.99 19.25 3 0 15.72-999 ?-999 ?-999 ? O2 EDO C 202 mARG~D 132 61.25 22.26 21.36 61.12 23.14 20.90 59.74 20.58 22.53 59.87 19.68 23.35 60.60 21.84 22.62 59.81 22.97 23.26 2 0 16.37-999 ?-999 ?-999 ? C1 EDO D 204 mVAL~D 133 58.87 20.48 21.53 58.83 21.27 20.92 58.99 18.09 21.10 58.80 17.00 21.62 58.07 19.25 21.39 56.91 19.38 20.33 3 0 14.06-999 ?-999 ?-999 ? O2 EDO D 211 mGLY~D 134 60.02 18.36 20.31 60.07 19.31 19.98 61.68 16.78 21.22 61.93 15.57 21.34 60.99 17.34 19.98-999.99-999.99-999.99 1 0 14.81-999 ?-999 ?-999 ? O2 EDO D 211 mCYH~D 135 62.05 17.69 22.11 61.83 18.63 21.84 61.80 16.47 24.24 62.20 15.50 24.89 62.72 17.28 23.36 63.18 18.49 24.15 2 0 12.39-999 ?-999 ?-999 ? C1 EDO D 204 mALA~D 136 60.55 16.90 24.30 60.37 17.74 23.80 59.36 14.74 24.55 59.31 13.77 25.31 59.56 16.16 25.06 58.19 16.94 25.11 2 0 10.56-999 ?-999 ?-999 ? O2 EDO D 211 mLEU~D 137 59.29 14.59 23.25 59.39 15.43 22.72 60.33 12.44 22.76 60.26 11.25 23.05 59.06 13.29 22.67 58.54 13.42 21.24 3 0 9.84-999 ?-999 ?-999 ? O2 EDO D 211 mALA~D 138 61.48 13.05 22.60 61.40 14.02 22.37 62.81 11.70 24.14 63.22 10.57 24.32 62.75 12.32 22.76 63.97 13.26 22.55 2 0 9.27-999 ?-999 ?-999 ? C1 EDO D 206 mTHR~D 139 62.35 12.45 25.12 62.00 13.35 24.84 61.38 10.80 26.62 61.69 9.73 27.14 62.36 11.96 26.50 61.99 13.09 27.50 2 0 8.83-999 ?-999 ?-999 ? O1 EDO D 206 mALA~D 140 60.16 10.99 26.11 60.03 11.87 25.65 59.63 8.63 25.65 59.35 7.54 26.20 59.14 9.94 26.24 57.85 10.38 25.58 2 0 6.49-999 ?-999 ?-999 ? O2 EDO D 211 mPHE~D 141 60.37 8.71 24.56 60.63 9.64 24.30 62.08 6.88 24.29 62.42 5.72 23.95 60.75 7.45 23.86 60.75 7.64 22.34 3 0 6.23-999 ?-999 ?-999 ? O1 EDO D 206 mSER~D 142 62.83 7.67 25.02 62.39 8.54 25.26 64.29 6.76 26.88 65.20 6.00 27.20 64.17 7.30 25.43 65.14 8.47 25.23 2 0 -3.79-999 ?-999 ?-999 ? O1 EDO D 206s mILE~D 143 63.45 7.24 27.75 62.83 7.92 27.35 63.20 5.32 29.27 62.59 4.69 28.42 63.46 6.82 29.15 62.42 7.63 30.03 3 0 5.08-999 ?-999 ?-999 ? O1 EDO D 206 mTHR.D 144 63.70 4.74 30.35 64.24 5.35 30.93 62.76 3.15 32.00 62.33 2.07 32.37 63.46 3.34 30.65 64.79 2.54 30.55 2 0 -5.41-999 ?-999 ?-999 ? O1 EDO D 206s mARG.D 145 62.61 4.25 32.71 63.17 5.01 32.38 61.04 5.70 33.89 61.47 6.60 33.17 61.73 4.32 33.88 62.51 4.06 35.17 2 0 9.06-999 ?-999 ?-999 ? O1 EDO D 206 mPRO.D 146 59.99 5.86 34.68 59.77 5.11 35.30 59.97 8.32 35.09 60.83 8.25 35.97 59.22 7.08 34.60 58.01 6.80 35.49 3 0 7.82-999 ?-999 ?-999 ? O2 EDO D 211 mVAL^D 147 59.62 9.43 34.48 58.97 9.30 33.73 59.08 11.79 34.99 58.00 11.66 34.46 60.15 10.72 34.88 61.25 11.19 33.89 3 0 8.83-999 ?-999 ?-999 ? O2 EDO D 211 mTHR^D 148 59.42 12.86 35.69 60.24 12.74 36.25 59.26 14.97 34.56 60.46 15.16 34.49 58.67 14.10 35.63 58.68 14.83 36.97 2 0 9.35-999 ?-999 ?-999 ? O1 EDO D 211 mLEU^D 149 58.40 15.45 33.69 57.48 15.07 33.79 58.07 17.73 32.90 56.84 17.79 32.91 58.80 16.44 32.69 58.60 15.91 31.25 3 0 9.78-999 ?-999 ?-999 ? O1 EDO D 211 mLEU^D 150 58.87 18.79 32.92 59.84 18.57 32.85 58.58 20.84 31.71 59.64 20.80 31.10 58.39 20.16 33.03 59.17 20.95 34.07 3 0 11.58-999 ?-999 ?-999 ? O2 EDO D 203 mPHE^D 151 57.51 21.39 31.23 56.74 21.32 31.87 57.05 23.50 30.12 55.88 23.86 30.46 57.45 22.04 29.92 56.45 21.29 29.06 3 0 13.42-999 ?-999 ?-999 ? O1 EDO D 211 mASP.D 152 58.05 24.32 29.97 58.91 23.86 29.75 57.00 26.38 29.02 57.06 26.03 27.87 57.91 25.76 30.10 59.28 26.48 30.07 2 0 14.15-999 ?-999 ?-999 ? C2 EDO D 213 mASP.D 153 56.13 27.31 29.45 56.17 27.45 30.43 54.42 27.13 27.66 54.38 27.27 26.42 55.21 28.04 28.56 56.00 29.05 27.72 2 0 15.49-999 ?-999 ?-999 ? C2 EDO B 214 mTYR.D 154 53.74 26.19 28.29 53.79 26.25 29.29 51.63 25.67 27.25 50.90 26.14 28.10 53.00 25.18 27.58 52.86 23.94 28.43 3 0 15.60-999 ?-999 ?-999 ? O1 EDO D 211 mSER.D 155 51.29 25.57 25.98 52.05 25.34 25.37 49.36 24.51 24.90 50.06 23.84 24.14 49.90 25.78 25.56 49.82 26.97 24.59 2 0 13.42-999 ?-999 ?-999 ? C2 EDO B 214 mGLN.D 156 48.14 24.14 25.22 47.79 24.53 26.07 47.11 23.93 22.99 46.03 23.82 22.40 47.40 23.21 24.33 46.16 22.60 24.98 2 0 14.93-999 ?-999 ?-999 ? C2 EDO B 214 mARG~D 157 48.10 24.70 22.55 48.72 24.99 23.28 48.38 23.75 20.39 48.87 22.76 20.94 48.26 25.07 21.14 49.56 25.83 20.85 2 0 13.74-999 ?-999 ?-999 ? C2 EDO B 214 mARG~D 158 47.97 23.75 19.13 47.69 24.66 18.80 49.31 21.85 18.29 49.42 20.63 18.48 47.95 22.52 18.30 47.49 22.80 16.85 2 0 16.59-999 ?-999 ?-999 ? O2 EDO C 202 mTRP~D 159 50.34 22.66 18.08 50.10 23.63 18.10 52.19 21.44 19.08 52.59 20.27 19.07 51.70 22.14 17.83 52.69 23.27 17.48 3 0 14.27-999 ?-999 ?-999 ? O2 EDO C 202 mGLN~D 160 52.11 22.21 20.16 51.77 23.13 19.99 51.57 20.62 22.04 52.05 19.65 22.62 52.51 21.72 21.48 52.71 22.89 22.45 2 0 15.17-999 ?-999 ?-999 ? O1 EDO D 211 mHIS~D 161 50.25 20.71 21.83 49.96 21.44 21.21 49.60 18.35 22.05 49.10 17.38 22.64 49.36 19.76 22.52 47.88 20.13 22.40 3 0 13.15-999 ?-999 ?-999 ? O1 EDO D 211 mGLN~D 162 50.38 18.22 20.97 50.82 19.08 20.70 51.31 15.92 21.20 51.39 14.71 20.97 50.54 16.88 20.28 51.22 17.02 18.90 2 0 12.70-999 ?-999 ?-999 ? O2 EDO D 211 mVAL~D 163 51.85 16.49 22.25 51.65 17.46 22.33 51.82 14.85 24.12 52.27 13.81 24.64 52.68 15.74 23.20 53.62 16.69 24.03 3 0 9.50-999 ?-999 ?-999 ? O2 EDO D 211 mGLU~D 164 50.56 15.23 24.31 50.27 15.99 23.73 49.40 13.10 24.95 49.14 12.23 25.79 49.72 14.54 25.34 48.48 15.36 25.72 2 0 7.54-999 ?-999 ?-999 ? O1 EDO D 211 mGLU~D 165 49.48 12.80 23.68 49.66 13.58 23.08 50.35 10.47 23.92 50.09 9.31 24.24 49.32 11.39 23.26 49.42 11.26 21.73 2 0 7.60-999 ?-999 ?-999 ? C2 EDO D 211 mPHE~D 166 51.54 10.99 24.09 51.60 11.95 23.81 53.02 10.59 26.05 53.63 9.80 26.78 52.66 10.21 24.64 53.88 10.40 23.74 3 0 -5.09-999 ?-999 ?-999 ? O2 EDO D 211s mLEU~D 167 52.70 11.81 26.44 52.15 12.34 25.80 52.08 12.22 28.82 52.34 12.45 30.01 53.16 12.28 27.75 53.72 13.70 27.66 3 0 -4.09-999 ?-999 ?-999 ? O2 EDO D 211s mGLY~D 168 50.87 11.97 28.36 50.87 11.66 27.41 49.27 13.57 29.43 49.83 14.50 28.87 49.66 12.13 29.18-999.99-999.99-999.99 1 0 -3.42-999 ?-999 ?-999 ? O1 EDO D 211s mALA.D 169 48.29 13.72 30.33 47.95 12.86 30.70 48.65 15.70 31.75 49.09 15.04 32.71 47.76 15.05 30.71 46.32 14.94 31.22 2 0 6.29-999 ?-999 ?-999 ? O1 EDO D 211 mPRO.D 170 48.96 16.99 31.58 48.56 17.43 30.77 49.07 18.33 33.65 47.94 18.74 33.47 49.82 17.68 32.53 50.49 18.78 31.68 3 0 7.95-999 ?-999 ?-999 ? O1 EDO D 211 mLEU^D 171 49.67 18.34 34.83 50.42 17.68 34.92 49.79 20.64 35.53 50.94 20.77 35.07 49.25 19.27 35.89 49.76 18.86 37.26 3 0 7.45-999 ?-999 ?-999 ? C1 EDO D 203 mMETD 172 48.96 21.67 35.65 48.05 21.41 35.99 49.63 23.93 36.54 48.81 24.07 37.40 49.40 23.04 35.32 48.37 23.77 34.41 2 0 8.05-999 ?-999 ?-999 ? C1 EDO D 203 mILE^D 173 50.80 24.57 36.57 51.47 24.20 35.92 51.27 26.91 36.59 52.33 27.06 35.99 51.05 25.68 37.48 52.30 25.50 38.41 3 0 7.22-999 ?-999 ?-999 ? O2 EDO D 203 mGLY.D 174 50.25 27.76 36.47 49.49 27.60 37.10 50.46 28.21 34.10 49.66 27.35 33.71 50.29 28.84 35.48-999.99-999.99-999.99 1 0 9.33-999 ?-999 ?-999 ? C2 EDO B 204 mARG.D 175 51.50 28.61 33.37 52.07 29.31 33.79 52.84 26.98 32.09 53.28 26.50 31.06 51.76 28.02 32.05 52.10 29.07 31.02 2 0 12.83-999 ?-999 ?-999 ? C2 EDO B 204 mLEU^D 176 53.25 26.59 33.28 52.85 27.10 34.04 53.50 24.17 33.54 52.73 23.98 34.45 54.23 25.49 33.42 55.08 25.69 34.69 3 0 10.60-999 ?-999 ?-999 ? O2 EDO D 203 mALA^D 177 53.78 23.25 32.61 54.48 23.54 31.96 54.02 20.97 33.21 55.24 20.94 32.91 53.11 21.95 32.55 52.84 21.55 31.08 2 0 10.40-999 ?-999 ?-999 ? O2 EDO D 203 mALA^D 178 53.47 20.14 34.09 52.50 20.34 34.27 53.58 17.73 34.34 52.42 17.49 34.65 54.23 19.03 34.72 54.32 19.20 36.25 2 0 8.63-999 ?-999 ?-999 ? O2 EDO D 203 mPHE^D 179 54.30 16.94 33.56 55.19 17.34 33.31 54.59 14.54 33.89 55.72 14.70 34.25 53.86 15.63 33.12 54.22 15.39 31.65 3 0 6.36-999 ?-999 ?-999 ? O1 EDO D 211 mGLN^D 180 53.93 13.40 34.10 52.95 13.45 33.92 54.56 11.22 33.43 53.51 10.73 33.00 54.59 12.20 34.56 53.95 11.62 35.83 2 0 -5.07-999 ?-999 ?-999 ? O1 EDO D 211s mVAL^D 181 55.76 10.94 32.93 56.51 11.31 33.47 56.46 8.78 31.96 57.40 8.56 32.68 55.94 10.18 31.71 56.94 10.87 30.77 3 0 3.69-999 ?-999 ?-999 ? O2 EDO D 211 mGLU.D 182 55.84 7.85 31.27 55.12 8.24 30.70 56.86 5.95 30.06 56.57 6.47 29.00 56.17 6.41 31.34 54.89 5.61 31.49 2 0 -3.87-999 ?-999 ?-999 ? O2 EDO D 211s mPRO.D 183 57.76 4.95 30.17 57.91 4.58 31.09 57.46 3.90 28.01 56.42 3.36 28.38 58.45 4.48 28.99 59.38 3.39 29.50 3 0 6.33-999 ?-999 ?-999 ? O2 EDO D 211 mGLN.D 184 57.82 3.99 26.76 58.70 4.43 26.60 57.58 3.34 24.38 58.49 4.09 24.03 56.94 3.47 25.75 55.82 4.43 25.59 2 0 -7.06-999 ?-999 ?-999 ? O2 EDO D 211s mPRO.D 185 57.01 2.43 23.58 56.21 1.95 23.94 57.30 3.36 21.31 56.34 4.12 21.46 57.58 2.22 22.26 56.90 0.94 21.79 3 0 8.66-999 ?-999 ?-999 ? O1 EDO D 206 mILE.D 186 58.14 3.45 20.29 58.89 2.79 20.32 57.00 3.87 18.17 57.30 2.86 17.55 57.96 4.44 19.21 59.28 4.79 18.51 3 0 9.86-999 ?-999 ?-999 ? O1 EDO D 206 mPRO~D 187 55.83 4.50 17.96 55.63 5.29 18.54 55.44 4.24 15.48 55.72 5.38 15.15 54.96 3.96 16.90 53.63 4.70 17.12 3 0 13.33-999 ?-999 ?-999 ? O2 EDO D 211 mPRO~D 188 55.54 3.20 14.64 55.20 2.32 14.97 55.39 4.41 12.46 56.01 5.11 11.65 56.13 3.40 13.32 56.06 2.02 12.68 3 0 14.57-999 ?-999 ?-999 ? C2 EDO C 204 mGLY~D 189 54.10 4.51 12.72 53.79 3.94 13.47 53.42 6.83 12.31 52.99 7.72 11.59 53.22 5.38 11.97-999.99-999.99-999.99 1 0 13.42-999 ?-999 ?-999 ? C2 EDO C 204 mSER~D 190 54.13 7.07 13.41 54.48 6.23 13.84 55.72 9.00 13.52 56.11 10.09 13.93 54.37 8.42 13.95 54.33 8.39 15.48 2 0 15.42-999 ?-999 ?-999 ? O2 EDO D 211 mLEU~D 191 56.43 8.25 12.70 55.95 7.45 12.34 57.95 10.01 11.70 58.85 10.80 12.01 57.82 8.62 12.39 58.52 7.56 11.54 3 0 14.82-999 ?-999 ?-999 ? O2 EDO C 202 mMETD 192 57.08 10.27 10.74 56.39 9.56 10.60 56.96 12.67 10.94 57.69 13.67 10.92 57.17 11.53 9.99 56.17 11.60 8.84 2 0 11.11-999 ?-999 ?-999 ? O2 EDO C 202 mGLN~D 193 55.97 12.51 11.81 55.49 11.64 11.68 56.78 13.76 13.78 57.18 14.87 14.10 55.62 13.52 12.85 54.42 13.06 13.70 2 0 11.37-999 ?-999 ?-999 ? O2 EDO C 202 mLEU~D 194 57.32 12.65 14.21 56.87 11.83 13.85 59.63 13.34 14.56 60.24 14.15 15.23 58.43 12.60 15.11 58.83 11.14 15.39 3 0 13.53-999 ?-999 ?-999 ? O2 EDO C 202 mILE~D 195 59.94 13.10 13.30 59.31 12.47 12.84 60.91 15.23 12.55 61.81 16.02 12.76 61.11 13.72 12.68 61.46 13.07 11.30 3 0 11.51-999 ?-999 ?-999 ? O2 EDO C 202 mARG~D 196 59.68 15.61 12.26 59.02 14.86 12.15 59.60 17.73 13.42 60.12 18.84 13.46 59.35 17.02 12.10 57.89 17.21 11.65 2 0 8.64-999 ?-999 ?-999 ? O2 EDO C 202 mTHR~D 197 59.27 17.07 14.52 58.92 16.15 14.37 60.90 17.85 16.25 61.28 18.79 16.94 59.44 17.72 15.85 58.65 17.01 16.99 2 0 11.74-999 ?-999 ?-999 ? O2 EDO C 202 mMETD 198 61.74 16.94 15.78 61.33 16.29 15.14 63.99 17.72 15.26 65.22 17.74 15.35 63.13 16.92 16.22 63.63 15.49 16.37 2 0 13.42-999 ?-999 ?-999 ? O2 EDO C 202 mTHR~D 199 63.31 18.38 14.34 62.32 18.25 14.37 63.38 20.60 13.25 63.72 21.39 12.40 64.01 19.24 13.36 64.11 18.55 11.97 2 0 10.89-999 ?-999 ?-999 ? O2 EDO C 202 mSER.D 200 62.49 20.88 14.18 62.33 20.14 14.83 62.22 23.00 15.45 61.76 22.74 16.56 61.80 22.17 14.23 60.30 21.93 14.28 2 0 10.33-999 ?-999 ?-999 ? O2 EDO C 202 mPRO.D 201 63.11 23.99 15.25 63.33 24.19 14.30 62.65 25.48 17.22 61.67 25.97 16.66 63.68 24.70 16.42 64.70 25.67 15.80 3 0 13.50-999 ?-999 ?-999 ? O2 EDO C 202