HEADER UNKNOWN FUNCTION 11-DEC-07 3BLZ COMPND NTF2-LIKE PROTEIN OF UNKNOWN FUNCTION; COMPND 3 CHAIN: A, B, C, D, E, F, G, H, I, J, K, L; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: SHEWANELLA BALTICA; SOURCE 3 ORGANISM_TAXID: 325240; SOURCE 4 STRAIN: OS155; SOURCE 5 ATCC: BAA-1091; SOURCE 6 GENE: YP_001049020.1, SBAL_0622; 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 32 8 HET MSE B 32 8 HET MSE C 32 8 HET MSE D 32 8 HET MSE E 32 8 HET MSE F 32 8 HET MSE G 32 8 HET MSE H 32 8 HET MSE I 32 8 HET MSE J 32 8 HET MSE K 32 8 HET MSE L 32 8 HET EDO A 128 4 HET EDO A 129 4 HET EDO B 128 4 HET EDO C 128 4 HET EDO C 129 4 HET EDO C 130 4 HET EDO D 128 4 HET EDO D 129 4 HET EDO E 128 4 HET EDO E 129 4 HET EDO F 128 4 HET EDO F 129 4 HET EDO F 130 4 HET EDO F 131 4 HET EDO F 132 4 HET EDO G 128 4 HET EDO G 129 4 HET EDO H 128 4 HET EDO H 129 4 HET EDO I 128 4 HET EDO I 129 4 HET EDO I 130 4 HET EDO J 128 4 HET EDO J 129 4 HET EDO K 128 4 HET EDO K 129 4 HET EDO K 130 4 HET EDO K 131 4 HET PEG B 129 7 HET PEG G 130 7 SITE 1 AC1 3 ASN A 49 LYS B 109 GLY B 112 SITE 1 AC2 4 GLY A 53 GLY A 58 HOH A 150 HOH A 191 SITE 1 AC3 5 ARG B 33 SER B 38 GLN B 57 ARG C 33 SITE 1 AC4 3 LYS C 109 GLY C 112 ASN D 49 SITE 1 AC5 7 THR C 4 THR C 5 TYR C 6 GLU C 9 SITE 1 AC6 3 ALA B 75 VAL C 7 HIS C 11 SITE 1 AC7 4 THR D 4 THR D 5 ILE D 82 GLY D 84 SITE 1 AC8 8 SER D 18 ASN D 21 GLU D 22 HOH D 186 SITE 1 AC9 3 THR E 4 ILE E 82 GLY E 84 SITE 1 BC1 6 ILE E 42 GLY E 53 GLY E 58 LEU E 59 SITE 1 BC2 4 THR F 4 THR F 5 TYR F 6 GLY F 84 SITE 1 BC3 9 ASP F 92 THR F 93 ASP F 94 ARG F 100 SITE 1 BC4 7 PRO A 69 SER F 18 ASN F 21 GLU F 22 SITE 1 BC5 4 ASN E 49 LYS F 109 GLU F 111 GLY F 112 SITE 1 BC6 5 ILE F 42 VAL F 62 HOH F 208 HOH F 223 SITE 1 BC7 4 HIS G 122 PRO G 125 GLY H 84 EDO H 129 SITE 1 BC8 6 THR G 4 GLU G 9 ALA G 12 LYS G 109 SITE 1 BC9 5 GLN G 39 PHE H 43 LEU H 51 GLY H 53 SITE 1 CC1 6 EDO G 128 THR H 4 THR H 5 TYR H 6 SITE 1 CC2 3 LYS I 19 ILE I 31 PRO I 34 SITE 1 CC3 5 THR I 4 GLU I 9 ALA I 12 LYS I 109 SITE 1 CC4 5 THR I 4 THR I 5 TYR I 6 VAL I 83 SITE 1 CC5 3 VAL J 66 HIS J 68 SER J 97 SITE 1 CC6 5 GLN I 39 LEU J 51 THR J 52 GLY J 53 SITE 1 CC7 6 ARG J 33 HOH J 218 ARG K 33 ILE K 56 SITE 1 CC8 3 THR K 4 THR K 5 GLY K 84 SITE 1 CC9 5 LYS K 109 GLU K 111 GLY K 112 HOH K 190 SITE 1 DC1 6 GLY K 53 GLY K 54 PRO K 55 GLY K 58 SITE 1 DC2 9 ILE B 42 GLY B 53 GLY B 54 PRO B 55 SITE 1 DC3 7 TYR F 6 ARG G 90 ASP G 92 ARG G 100 mASN.A 3 26.46 13.80 73.33 26.11 14.66 72.96 27.47 11.55 72.78 26.84 11.44 71.71 26.99 12.51 73.88 25.94 11.82 74.78 2 0 15.57-999 ?-999 ?-999 ? O2 EDO C 129 mTHR.A 4 28.59 10.87 73.04 28.93 11.02 73.97 29.35 8.60 72.59 29.26 8.38 73.81 29.25 10.01 72.06 30.69 10.49 71.74 2 0 14.96-999 ?-999 ?-999 ? O2 EDO C 129 mTHR~A 5 29.56 7.64 71.69 29.62 7.96 70.75 31.16 5.85 72.30 32.09 6.55 71.82 29.69 6.24 72.09 29.06 5.30 71.05 2 0 12.85-999 ?-999 ?-999 ? O2 EDO C 129 mTYR~A 6 31.37 4.74 73.02 30.54 4.37 73.43 33.33 4.00 71.76 34.49 4.35 71.55 32.71 4.14 73.17 32.72 2.74 73.89 3 0 11.72-999 ?-999 ?-999 ? O2 EDO C 129 mVAL~A 7 32.56 3.44 70.84 31.63 3.24 71.15 33.52 4.43 68.74 34.60 4.45 68.12 33.07 3.15 69.48 32.09 2.31 68.63 3 0 13.21-999 ?-999 ?-999 ? O1 EDO D 129 mGLN~A 8 32.73 5.50 68.84 31.88 5.34 69.35 34.39 7.36 68.82 35.24 7.84 68.07 33.10 6.79 68.25 31.98 7.79 68.45 2 0 15.30-999 ?-999 ?-999 ? O1 EDO D 129 mGLU~A 9 34.54 7.31 70.14 33.77 6.93 70.64 36.97 6.95 70.46 38.07 7.45 70.29 35.78 7.81 70.76 35.59 7.97 72.27 2 0 16.42-999 ?-999 ?-999 ? O2 EDO C 129 mTYR~A 10 36.76 5.63 70.43 35.83 5.34 70.69 38.34 5.04 68.66 39.58 5.17 68.47 37.80 4.70 70.04 37.25 3.25 70.08 3 0 15.01-999 ?-999 ?-999 ? O2 EDO D 129 mHIS~A 11 37.44 5.19 67.69 36.50 5.00 67.98 38.71 6.83 66.37 39.81 6.83 65.80 37.81 5.60 66.33 36.55 5.91 65.50 3 0 13.80-999 ?-999 ?-999 ? O2 EDO D 129 mALA~A 12 38.25 7.85 67.08 37.40 7.64 67.57 40.33 9.00 67.75 41.30 9.56 67.24 38.94 9.15 67.15 38.12 10.14 67.94 2 0 17.49-999 ?-999 ?-999 ? O2 EDO D 129 mILE~A 13 40.44 8.19 68.81 39.59 7.76 69.11 42.68 7.18 68.53 43.87 7.53 68.44 41.72 7.97 69.46 41.55 7.33 70.85 3 0 18.07-999 ?-999 ?-999 ? O2 EDO D 129 mVAL~A 14 42.18 6.16 67.84 41.21 5.97 68.01 43.55 6.30 65.79 44.68 6.15 65.37 43.01 5.39 66.92 42.29 4.14 66.37 3 0 15.26-999 ?-999 ?-999 ? O2 EDO D 129 mGLU~A 15 42.75 7.24 65.32 41.82 7.24 65.70 44.46 8.98 64.86 45.44 9.22 64.11 43.24 8.18 64.33 42.06 9.08 63.85 2 0 16.92-999 ?-999 ?-999 ? O2 EDO D 129 mVAL~A 16 44.45 9.33 66.14 43.65 9.00 66.65 46.75 9.20 66.92 47.82 9.52 66.48 45.52 10.12 66.74 45.07 10.78 68.07 3 0 19.44-999 ?-999 ?-999 ? C2 EDO A 129 mLEU~A 17 46.54 8.02 67.50 45.58 7.86 67.74 48.25 6.48 66.47 49.42 6.15 66.45 47.63 7.06 67.74 47.15 5.94 68.64 3 0 17.43-999 ?-999 ?-999 ? C2 EDO A 129 mSER~A 18 47.47 6.39 65.39 46.51 6.61 65.56 49.07 6.97 63.53 49.99 6.56 62.80 48.01 5.98 64.09 46.88 5.75 63.09 2 0 17.60-999 ?-999 ?-999 ? O2 EDO D 129 mLYS~A 19 48.96 8.25 63.88 48.15 8.48 64.41 51.31 8.93 64.22 52.39 9.07 63.64 49.99 9.21 63.49 49.53 10.61 63.84 2 0 15.73-999 ?-999 ?-999 ? C1 EDO F 130 mTYR~A 20 51.18 8.58 65.50 50.25 8.65 65.86 52.97 6.91 65.69 54.18 6.89 65.48 52.31 8.13 66.31 51.90 7.85 67.77 3 0 13.99-999 ?-999 ?-999 ? C2 EDO A 129 mASN~A 21 52.17 5.90 65.37 51.20 6.06 65.57 53.34 4.91 63.40 54.40 4.41 63.13 52.69 4.66 64.78 51.57 3.63 64.63 2 0 14.83-999 ?-999 ?-999 ? O2 EDO F 130 mGLU~A 22 52.67 5.68 62.55 51.76 5.95 62.89 54.55 6.93 61.36 55.49 6.69 60.60 53.24 6.10 61.25 52.18 6.86 60.46 2 0 11.83-999 ?-999 ?-999 ? O2 EDO F 130 mGLY~A 23 54.59 7.95 62.23 53.72 8.14 62.68 56.98 7.84 62.97 58.13 8.05 62.59 55.82 8.72 62.50-999.99-999.99-999.99 1 0 10.63-999 ?-999 ?-999 ? C1 EDO F 130 mGLY~A 24 56.67 6.87 63.82 55.71 6.86 64.08 58.26 5.07 63.20 59.48 4.97 63.04 57.67 5.91 64.32-999.99-999.99-999.99 1 0 11.51-999 ?-999 ?-999 ? O2 EDO F 130 mLYS~A 25 57.37 4.48 62.41 56.42 4.70 62.63 58.54 4.35 60.19 59.46 3.82 59.60 57.77 3.60 61.31 56.53 2.88 60.78 2 0 9.50-999 ?-999 ?-999 ? O2 EDO F 130 mLYS~A 26 58.15 5.59 59.92 57.38 5.92 60.47 60.01 7.16 59.43 60.76 7.78 58.67 58.78 6.39 58.88 57.75 7.33 58.27 2 0 6.23-999 ?-999 ?-999 ? O2 EDO F 130 mALA~A 27 60.20 7.12 60.75 59.58 6.49 61.22 61.12 9.36 61.06 62.11 9.98 60.67 61.20 7.90 61.46 62.61 7.34 61.27 2 0 7.13-999 ?-999 ?-999 ? C1 EDO F 130 mASP~A 28 59.91 9.90 61.17 59.22 9.27 61.50 58.72 11.87 61.94 57.51 11.54 62.02 59.61 11.28 60.83 58.89 11.32 59.48 2 0 7.18-999 ?-999 ?-999 ? C1 EDO F 130 mSER~A 29 59.30 12.73 62.76 60.24 12.97 62.51 57.47 14.20 63.51 56.55 14.37 64.30 58.60 13.28 63.91 59.53 13.99 64.86 2 0 10.73-999 ?-999 ?-999 ? O1 EDO F 130 mTHR~A 30 57.52 14.79 62.32 58.30 14.54 61.74 55.14 15.02 61.70 54.09 15.65 61.75 56.46 15.72 61.94 56.81 16.56 60.70 2 0 11.53-999 ?-999 ?-999 ? C1 EDO F 130 mILE~A 31 55.17 13.71 61.43 56.09 13.31 61.35 53.26 12.73 62.63 52.03 12.82 62.73 53.93 12.95 61.27 54.17 11.58 60.58 3 0 11.72-999 ?-999 ?-999 ? C1 EDO F 130 mMETA 32 54.08 12.46 63.66 55.05 12.47 63.41 53.32 13.38 65.89 52.56 13.29 66.87 53.57 12.17 65.04 54.47 11.21 65.82 2 0 13.81-999 ?-999 ?-999 ? C2 EDO A 129 mARG~A 33 54.00 14.49 65.59 54.57 14.44 64.78 52.43 16.09 66.74 52.12 16.44 67.89 53.88 15.68 66.41 54.65 16.86 65.76 2 0 13.58-999 ?-999 ?-999 ? C2 EDO A 129 mPRO.A 34 51.54 16.12 65.75 51.90 15.89 64.84 49.37 15.61 67.06 48.33 16.04 67.57 50.13 16.48 66.04 49.45 16.37 64.67 3 0 16.86-999 ?-999 ?-999 ? C2 EDO A 129 mALA.A 35 49.85 14.40 67.32 50.66 14.16 66.78 49.50 14.00 69.76 48.78 13.58 70.67 49.26 13.52 68.32 49.79 12.13 68.18 2 0 15.69-999 ?-999 ?-999 ? C2 EDO A 129 mPHE^A 36 50.50 14.86 69.94 50.90 15.23 69.10 50.64 16.67 71.63 50.87 17.59 70.88 50.96 15.23 71.27 52.47 15.02 71.37 3 0 13.63-999 ?-999 ?-999 ? C2 EDO A 129 mSER^A 37 50.17 16.85 72.85 49.86 16.01 73.29 51.48 18.79 73.54 52.49 18.11 73.73 50.11 18.15 73.47 49.59 18.00 74.89 2 0 15.28-999 ?-999 ?-999 ? O1 EDO A 129 mSER^A 38 51.53 20.13 73.46 50.68 20.58 73.22 53.34 20.53 75.13 54.55 20.68 75.38 52.80 20.81 73.72 52.65 22.32 73.52 2 0 14.22-999 ?-999 ?-999 ? O1 EDO A 129 mGLN^A 39 52.43 20.15 76.04 51.51 20.05 75.65 53.10 18.44 77.70 53.34 18.05 78.86 52.73 19.90 77.44 51.53 20.28 78.30 2 0 11.43-999 ?-999 ?-999 ? O1 PEG B 129 mALA^A 40 53.17 17.65 76.65 53.04 18.12 75.78 54.83 15.91 77.33 55.80 16.70 77.13 53.41 16.20 76.82 53.10 15.40 75.51 2 0 11.36-999 ?-999 ?-999 ? O1 EDO A 129 mTHR^A 41 54.94 14.78 78.02 54.07 14.31 78.19 56.41 12.86 77.97 55.43 12.14 77.63 56.21 14.28 78.50 56.33 14.29 80.05 2 0 8.44-999 ?-999 ?-999 ? C1 EDO A 129 mILE^A 42 57.67 12.45 77.93 58.31 13.17 78.16 59.04 10.62 78.65 59.95 11.37 79.00 58.06 11.06 77.58 58.73 10.94 76.18 3 0 5.77-999 ?-999 ?-999 ? C1 EDO A 129 mPHE^A 43 58.83 9.44 79.21 57.98 9.01 78.90 59.86 7.34 80.01 58.92 6.66 79.65 59.72 8.83 80.17 59.24 9.09 81.60 3 0 6.10-999 ?-999 ?-999 ? C1 EDO A 129 mGLY^A 44 61.05 6.87 80.34 61.73 7.59 80.49 62.49 5.37 81.54 62.82 6.34 82.25 61.37 5.48 80.49-999.99-999.99-999.99 1 0 7.49-999 ?-999 ?-999 ? C1 EDO A 129 mVAL^A 45 63.04 4.16 81.62 62.63 3.49 81.00 65.30 3.37 81.65 65.13 2.54 80.73 64.13 3.83 82.51 63.66 2.73 83.49 3 0 6.16-999 ?-999 ?-999 ? O1 EDO A 128 mASP.A 46 66.49 3.89 81.96 66.49 4.50 82.75 68.32 2.27 81.69 67.82 1.62 82.64 67.69 3.58 81.19 68.67 4.79 81.16 2 0 7.86-999 ?-999 ?-999 ? O1 EDO A 128 mVAL.A 47 69.46 1.91 81.08 69.76 2.57 80.39 70.63 0.59 82.86 70.76 -0.51 83.43 70.18 0.66 81.39 71.39 0.47 80.44 3 0 8.26-999 ?-999 ?-999 ? O1 EDO A 128 mASP.A 48 70.83 1.74 83.49 70.76 2.54 82.89 69.91 1.96 85.83 70.02 2.29 87.01 71.14 1.82 84.94 72.07 3.00 85.21 2 0 7.62-999 ?-999 ?-999 ? O1 EDO A 128 mASN.A 49 68.73 1.73 85.26 68.79 1.49 84.29 67.07 3.20 86.47 66.20 3.33 87.34 67.46 1.81 85.99 67.42 0.78 87.12 2 0 -4.12-999 ?-999 ?-999 ? O1 EDO A 128s mLYS.A 50 67.66 4.22 85.85 68.30 3.95 85.13 66.32 6.18 85.27 66.20 5.80 84.11 67.39 5.60 86.18 68.69 6.42 86.08 2 0 6.92-999 ?-999 ?-999 ? O1 EDO A 128 mLEU^A 51 65.55 7.12 85.80 65.74 7.32 86.76 65.16 8.56 83.89 66.14 9.30 84.09 64.51 7.79 85.02 63.67 8.73 85.89 3 0 8.48-999 ?-999 ?-999 ? O1 EDO A 128 mTHR^A 52 64.62 8.40 82.70 63.84 7.77 82.67 64.03 9.70 80.71 63.03 9.04 80.44 65.16 9.11 81.54 66.16 8.25 80.68 2 0 6.03-999 ?-999 ?-999 ? C1 EDO A 129 mGLY^A 53 64.18 10.96 80.35 65.00 11.41 80.72 62.94 13.03 79.92 63.83 13.74 80.42 63.22 11.62 79.48-999.99-999.99-999.99 1 0 -3.50-999 ?-999 ?-999 ? C1 EDO A 129s mGLY^A 54 61.72 13.48 79.66 61.08 12.79 79.31 60.40 15.37 78.86 59.41 14.69 78.58 61.39 14.87 79.88-999.99-999.99-999.99 1 0 5.40-999 ?-999 ?-999 ? O1 EDO A 129 mPRO^A 55 60.61 16.60 78.38 61.38 17.08 78.80 59.62 16.24 76.09 60.57 15.56 75.70 59.75 17.15 77.32 60.46 18.46 76.95 3 0 6.57-999 ?-999 ?-999 ? O1 EDO A 129 mILE~A 56 58.42 16.24 75.51 57.74 16.83 75.94 59.13 15.70 73.15 59.48 14.80 72.37 58.16 15.42 74.33 56.63 15.48 73.93 3 0 6.81-999 ?-999 ?-999 ? O1 EDO A 129 mGLN~A 57 59.66 16.92 73.05 59.33 17.59 73.71 61.82 16.17 72.02 62.37 15.88 70.98 60.66 17.19 72.01 61.24 18.61 72.15 2 0 7.02-999 ?-999 ?-999 ? O1 EDO A 129 mGLY~A 58 62.19 15.68 73.21 61.77 16.14 73.99 62.82 13.31 72.54 63.72 12.67 71.96 63.14 14.56 73.33-999.99-999.99-999.99 1 0 -3.45-999 ?-999 ?-999 ? O1 EDO A 129s mLEU~A 59 61.54 12.95 72.49 60.95 13.48 73.10 61.28 12.24 70.10 61.79 11.44 69.32 61.06 11.88 71.61 59.59 11.57 71.85 3 0 4.09-999 ?-999 ?-999 ? C2 EDO A 129 mPHE~A 60 60.84 13.43 69.70 60.43 13.98 70.43 62.43 13.92 67.87 62.74 13.52 66.74 60.96 13.88 68.32 60.29 15.24 68.11 3 0 7.65-999 ?-999 ?-999 ? C2 EDO A 129 mASP~A 61 63.31 14.33 68.78 62.88 14.67 69.61 65.30 12.88 68.31 66.11 12.71 67.40 64.77 14.30 68.58 65.52 14.88 69.78 2 0 7.45-999 ?-999 ?-999 ? C2 EDO A 129 mVAL~A 62 64.90 11.90 69.13 64.30 12.21 69.86 64.80 9.94 67.63 65.54 9.33 66.84 65.33 10.51 68.93 64.94 9.66 70.14 3 0 5.89-999 ?-999 ?-999 ? O2 EDO A 129 mILE~A 63 63.54 10.22 67.35 63.08 10.77 68.06 63.63 10.34 64.89 63.88 9.63 63.89 62.91 9.77 66.12 61.42 10.22 66.06 3 0 8.49-999 ?-999 ?-999 ? O2 EDO A 129 mASP~A 64 63.94 11.62 64.93 63.75 12.08 65.80 66.02 12.01 63.59 66.49 11.93 62.44 64.53 12.29 63.79 64.29 13.80 63.89 2 0 8.77-999 ?-999 ?-999 ? O1 EDO F 130 mASN~A 65 66.74 11.87 64.69 66.20 11.85 65.54 68.77 10.37 64.87 69.90 10.13 64.44 68.18 11.77 64.67 68.79 12.72 65.70 2 0 10.34-999 ?-999 ?-999 ? O1 EDO F 130 mVAL~A 66 68.02 9.48 65.51 67.09 9.79 65.70 67.84 7.03 65.14 68.49 6.08 64.74 68.53 8.16 65.90 68.40 7.93 67.43 3 0 9.81-999 ?-999 ?-999 ? O2 EDO A 129 mPHE.A 67 66.53 7.10 64.98 66.09 7.93 65.34 66.06 6.09 62.81 66.46 7.14 62.26 65.81 6.04 64.32 64.31 6.10 64.61 3 0 10.19-999 ?-999 ?-999 ? O1 EDO F 130 mHIS.A 68 65.81 4.93 62.21 65.59 4.21 62.86 64.46 4.30 60.37 63.74 3.66 61.17 65.84 4.71 60.77 66.83 3.59 60.43 3 0 7.60-999 ?-999 ?-999 ? C2 EDO F 130 mPRO.A 69 64.06 4.63 59.12 64.66 5.23 58.60 62.70 2.58 58.75 63.67 1.88 58.47 62.77 4.10 58.64 62.73 4.55 57.17 3 0 -5.71-999 ?-999 ?-999 ? O2 EDO F 130s mSER.A 70 61.55 2.07 59.21 60.80 2.73 59.29 60.25 0.06 58.80 59.17 -0.09 59.36 61.42 0.67 59.54 61.24 0.51 61.06 2 0 8.78-999 ?-999 ?-999 ? O2 EDO F 130 mPRO.A 71 60.46 -0.30 57.52 61.39 -0.17 57.18 58.67 -2.07 57.33 57.49 -2.27 57.08 59.35 -0.83 56.74 59.98 -1.14 55.38 3 0 9.20-999 ?-999 ?-999 ? O2 EDO F 130 mGLU.A 72 59.38 -2.86 58.13 60.31 -2.54 58.31 58.23 -3.92 60.11 57.88 -4.90 60.74 58.81 -4.09 58.69 59.86 -5.20 58.71 2 0 12.92-999 ?-999 ?-999 ? O2 EDO F 130 mALA.A 73 58.15 -2.68 60.61 58.48 -1.97 59.99 56.15 -2.74 61.95 55.44 -2.45 60.98 57.61 -2.43 61.95 57.84 -0.96 62.40 2 0 13.54-999 ?-999 ?-999 ? O2 EDO F 130 mLYS^A 74 55.69 -3.36 63.03 56.39 -3.54 63.72 53.86 -3.37 64.59 54.55 -3.72 65.57 54.30 -3.75 63.17 54.15 -5.24 62.92 2 0 14.18-999 ?-999 ?-999 ? O2 EDO D 128 mALA^A 75 52.75 -2.64 64.68 52.29 -2.49 63.80 50.88 -2.73 66.24 50.13 -3.08 65.33 52.24 -2.10 65.94 52.10 -0.54 65.87 2 0 13.62-999 ?-999 ?-999 ? O2 EDO D 128 mALA^A 76 50.56 -2.90 67.52 51.29 -2.67 68.16 48.77 -2.39 68.96 49.46 -2.13 69.92 49.27 -3.40 67.92 49.36 -4.79 68.55 2 0 12.05-999 ?-999 ?-999 ? O2 EDO D 128 mILE^A 77 47.58 -1.86 68.76 47.18 -2.04 67.86 46.18 -2.05 70.69 45.01 -2.50 70.42 46.95 -1.06 69.78 46.12 0.10 69.22 3 0 14.11-999 ?-999 ?-999 ? C2 EDO D 128 mALA^A 78 46.89 -2.49 71.73 47.75 -2.00 71.85 45.20 -3.26 73.38 44.37 -4.14 73.65 46.47 -3.60 72.60 47.57 -3.95 73.59 2 0 11.48-999 ?-999 ?-999 ? C2 EDO D 128 mARG^A 79 45.09 -1.99 73.77 45.78 -1.38 73.39 43.83 -0.05 74.60 44.82 0.71 74.56 44.03 -1.56 74.69 44.33 -1.96 76.16 2 0 14.29-999 ?-999 ?-999 ? C1 EDO D 128 mILE^A 80 42.57 0.34 74.56 41.94 -0.39 74.33 41.08 1.73 75.86 40.02 1.16 75.63 42.17 1.73 74.84 41.76 2.52 73.58 3 0 16.20-999 ?-999 ?-999 ? O2 EDO C 129 mASP^A 81 41.36 2.26 77.05 42.33 2.46 77.16 39.88 3.98 77.94 40.72 4.89 77.95 40.35 2.53 78.08 40.94 2.47 79.50 2 0 13.19-999 ?-999 ?-999 ? O2 EDO C 129 mILE^A 82 38.56 4.19 77.86 37.99 3.37 77.91 36.98 5.81 78.75 35.99 5.08 78.86 38.03 5.53 77.71 37.37 5.72 76.32 3 0 12.28-999 ?-999 ?-999 ? O2 EDO C 129 mVAL^A 83 37.19 6.88 79.53 38.07 7.33 79.39 36.06 8.87 80.35 36.92 9.65 80.79 36.21 7.35 80.48 36.60 6.95 81.92 3 0 10.86-999 ?-999 ?-999 ? O2 EDO C 129 mGLY.A 84 34.93 9.28 79.77 34.28 8.55 79.58 35.74 11.36 78.62 35.98 11.00 77.47 34.66 10.68 79.44-999.99-999.99-999.99 1 0 12.72-999 ?-999 ?-999 ? O2 EDO C 129 mTHR.A 85 36.42 12.33 79.25 36.17 12.43 80.21 38.85 12.60 78.76 39.80 13.22 78.25 37.43 13.16 78.62 37.39 14.62 79.17 2 0 15.04-999 ?-999 ?-999 ? C4 PEG B 129 mALA^A 86 38.97 11.44 79.43 38.10 11.04 79.73 40.33 9.39 79.07 39.33 8.66 78.94 40.24 10.79 79.73 40.45 10.65 81.28 2 0 14.37-999 ?-999 ?-999 ? O4 PEG B 129 mALA^A 87 41.53 9.01 78.67 42.26 9.67 78.82 43.15 7.26 78.31 44.08 8.06 78.48 41.73 7.72 78.07 41.43 7.76 76.56 2 0 16.09-999 ?-999 ?-999 ? O2 EDO C 129 mSER^A 88 43.33 5.94 78.31 42.48 5.42 78.18 44.81 4.19 77.47 43.97 3.29 77.40 44.62 5.32 78.49 44.73 4.76 79.92 2 0 17.55-999 ?-999 ?-999 ? C1 EDO C 129 mALA^A 89 45.92 4.21 76.73 46.58 4.91 77.00 47.48 2.60 75.85 48.43 3.15 76.44 46.15 3.31 75.64 46.15 4.08 74.32 2 0 17.56-999 ?-999 ?-999 ? C2 EDO D 128 mARG^A 90 47.51 1.36 75.40 46.59 1.04 75.14 49.00 0.23 73.80 48.14 -0.26 73.07 48.71 0.53 75.28 48.58 -0.75 76.09 2 0 14.05-999 ?-999 ?-999 ? C2 EDO D 128 mILE^A 91 50.24 0.51 73.39 50.78 1.00 74.06 51.98 -0.73 72.17 52.95 -0.31 72.78 50.73 0.12 72.07 50.99 1.32 71.13 3 0 13.42-999 ?-999 ?-999 ? C2 EDO D 128 mASP^A 92 51.94 -1.90 71.54 51.04 -2.12 71.17 53.62 -2.70 69.93 52.83 -2.74 68.99 53.09 -2.78 71.40 52.71 -4.21 71.76 2 0 10.61-999 ?-999 ?-999 ? C2 EDO D 128 mTHR^A 93 54.93 -2.58 69.77 55.42 -2.60 70.64 56.78 -3.36 68.39 57.67 -3.30 69.26 55.57 -2.43 68.44 56.01 -0.96 68.19 2 0 12.39-999 ?-999 ?-999 ? O2 EDO D 128 mASP^A 94 56.82 -4.16 67.33 55.98 -4.14 66.79 58.73 -4.34 65.82 58.14 -3.73 64.93 57.94 -4.99 66.97 57.47 -6.34 66.42 2 0 11.76-999 ?-999 ?-999 ? O2 EDO D 128 mASP^A 95 60.04 -4.53 65.87 60.35 -4.86 66.76 60.93 -2.82 64.31 60.84 -2.51 63.13 60.95 -4.28 64.74 60.61 -5.20 63.58 2 0 14.95-999 ?-999 ?-999 ? O2 EDO D 128 mILE^A 96 61.03 -1.93 65.29 61.08 -2.32 66.21 62.48 -0.06 65.29 62.92 0.02 66.43 61.06 -0.52 65.01 59.97 0.29 65.74 3 0 13.65-999 ?-999 ?-999 ? O2 EDO F 130 mSER.A 97 63.21 0.25 64.23 62.70 0.21 63.37 65.45 -0.34 65.21 66.30 0.09 66.00 64.64 0.62 64.32 64.80 2.06 64.81 2 0 12.52-999 ?-999 ?-999 ? C2 EDO F 130 mGLY.A 98 65.18 -1.63 65.08 64.47 -1.84 64.41 65.34 -2.90 67.25 65.85 -3.76 67.98 65.90 -2.65 65.85-999.99-999.99-999.99 1 0 14.82-999 ?-999 ?-999 ? O2 EDO A 129 mPHE^A 99 64.28 -2.16 67.61 63.94 -1.56 66.89 62.31 -2.94 68.98 61.58 -2.96 67.98 63.70 -2.25 68.95 63.53 -0.85 69.54 3 0 12.75-999 ?-999 ?-999 ? O2 EDO A 129 mARG^A 100 61.97 -3.48 70.16 62.73 -3.57 70.80 60.19 -3.10 71.70 60.90 -3.09 72.72 60.61 -3.91 70.47 60.51 -5.45 70.75 2 0 12.52-999 ?-999 ?-999 ? C2 EDO D 128 mPHE^A 101 59.06 -2.42 71.63 58.59 -2.52 70.75 57.15 -1.99 73.21 56.35 -2.49 72.43 58.56 -1.60 72.73 58.46 -0.13 72.32 3 0 12.23-999 ?-999 ?-999 ? O2 EDO A 129 mTHR^A 102 56.88 -1.67 74.48 57.68 -1.57 75.07 55.41 -0.08 75.44 56.27 0.38 76.21 55.51 -1.50 74.95 55.10 -2.48 76.05 2 0 11.65-999 ?-999 ?-999 ? C2 EDO D 128 mASP^A 103 54.41 0.63 74.90 53.85 0.12 74.25 52.82 2.16 75.98 51.85 1.48 75.64 54.17 2.03 75.26 54.03 2.89 73.99 2 0 12.17-999 ?-999 ?-999 ? O2 EDO A 129 mPHE^A 104 52.77 3.07 76.96 53.66 3.47 77.18 51.34 4.93 77.51 52.28 5.73 77.70 51.54 3.42 77.66 51.55 3.04 79.13 3 0 13.93-999 ?-999 ?-999 ? C2 EDO A 129 mPHE^A 105 50.14 5.30 77.07 49.51 4.54 76.92 48.60 7.12 77.67 47.60 6.39 77.79 49.76 6.67 76.81 49.24 6.79 75.37 3 0 14.13-999 ?-999 ?-999 ? C2 EDO A 129 mASN^A 106 48.70 8.34 78.20 49.62 8.73 78.14 47.16 10.11 77.81 47.99 10.93 77.35 47.59 9.05 78.81 48.00 9.71 80.14 2 0 15.34-999 ?-999 ?-999 ? C3 PEG B 129 mLEU^A 107 45.87 10.12 77.52 45.35 9.44 78.02 44.08 11.76 77.21 43.36 11.20 78.04 45.26 11.03 76.57 44.72 10.28 75.32 3 0 15.67-999 ?-999 ?-999 ? C3 PEG B 129 mLEU^A 108 43.83 12.98 76.72 44.51 13.29 76.06 42.01 14.38 75.93 42.67 14.69 74.94 42.68 13.78 77.15 43.11 14.90 78.09 3 0 14.12-999 ?-999 ?-999 ? C3 PEG B 129 mLYS^A 109 40.72 14.59 76.04 40.32 14.35 76.92 39.88 16.65 75.15 39.06 17.14 75.93 39.96 15.14 74.93 38.61 14.46 74.85 2 0 16.27-999 ?-999 ?-999 ? O2 PEG B 129 mVAL^A 110 40.76 17.36 74.48 41.28 16.82 73.82 40.26 19.56 73.55 40.58 19.32 72.39 40.91 18.82 74.70 42.42 19.19 74.82 3 0 15.07-999 ?-999 ?-999 ? O2 PEG B 129 mGLU.A 111 39.34 20.46 73.89 39.31 20.62 74.88 38.09 20.29 71.73 38.33 20.63 70.56 38.47 21.16 72.93 39.06 22.50 72.50 2 0 17.46-999 ?-999 ?-999 ? O2 PEG B 129 mGLY.A 112 37.53 19.13 72.06 37.55 18.94 73.04 37.88 17.26 70.37 37.42 16.49 69.53 36.95 18.22 71.08-999.99-999.99-999.99 1 0 20.06-999 ?-999 ?-999 ? O2 PEG B 129 mLYS^A 113 39.18 17.32 70.66 39.40 18.00 71.37 41.07 15.81 71.06 41.61 16.44 71.96 40.18 16.48 70.02 41.06 17.29 69.08 2 0 20.10-999 ?-999 ?-999 ? O2 PEG B 129 mTRP^A 114 41.27 14.52 70.87 40.80 14.15 70.07 43.60 14.06 71.53 44.08 14.24 70.39 42.11 13.72 71.74 41.85 12.24 71.49 3 0 18.92-999 ?-999 ?-999 ? O2 PEG B 129 mTHR^A 115 44.31 14.16 72.64 43.80 13.97 73.48 46.50 13.75 73.67 45.99 13.54 74.78 45.72 14.54 72.61 45.93 16.07 72.78 2 0 17.31-999 ?-999 ?-999 ? O2 PEG B 129 mVAL^A 116 47.71 13.31 73.31 47.95 13.48 72.35 49.26 13.61 75.15 49.87 14.59 74.71 48.59 12.63 74.23 49.64 11.78 73.51 3 0 14.82-999 ?-999 ?-999 ? C2 EDO A 129 mVAL^A 117 49.12 13.40 76.46 48.51 12.64 76.69 51.00 13.51 78.13 51.88 14.16 78.74 49.84 14.24 77.44 48.90 14.91 78.49 3 0 13.03-999 ?-999 ?-999 ? C1 PEG B 129 mSER^A 118 51.01 12.18 78.06 50.20 11.79 77.61 52.33 10.10 77.85 51.36 9.34 77.67 52.13 11.40 78.61 51.92 11.03 80.11 2 0 11.78-999 ?-999 ?-999 ? C1 EDO A 129 mLYS^A 119 53.57 9.85 77.44 54.18 10.64 77.50 55.03 7.97 77.89 55.99 8.67 78.26 53.96 8.53 76.95 54.50 8.58 75.52 2 0 9.71-999 ?-999 ?-999 ? C2 EDO A 129 mILE^A 120 54.88 6.71 78.27 53.97 6.34 78.11 56.23 4.69 78.10 55.35 4.26 77.37 56.01 5.97 78.88 55.80 5.66 80.40 3 0 9.43-999 ?-999 ?-999 ? C2 EDO A 129 mTYR^A 121 57.39 4.08 78.25 58.00 4.51 78.91 58.62 1.98 78.29 59.35 2.39 79.20 57.72 2.89 77.50 58.41 3.26 76.15 3 0 9.38-999 ?-999 ?-999 ? O2 EDO A 129 mHIS^A 122 58.54 0.71 77.89 57.73 0.52 77.34 60.13 -0.83 76.94 59.42 -1.26 76.04 59.51 -0.29 78.22 58.85 -1.44 78.96 3 0 9.87-999 ?-999 ?-999 ? O1 EDO A 128 mTHR^A 123 61.46 -0.94 76.94 61.88 -0.59 77.78 62.49 -2.97 76.17 63.05 -3.31 77.25 62.24 -1.49 75.82 63.58 -0.75 75.63 2 0 10.92-999 ?-999 ?-999 ? O2 EDO A 129 mHIS.A 124 62.00 -3.85 75.31 61.55 -3.45 74.51 63.56 -5.73 75.21 64.22 -5.12 74.35 62.13 -5.29 75.56 61.11 -6.05 74.73 3 0 11.95-999 ?-999 ?-999 ? C2 EDO D 128 mPRO.A 125 64.05 -6.79 75.86 63.44 -7.22 76.52 65.53 -7.69 74.13 64.57 -8.20 73.57 65.42 -7.22 75.57 65.65 -8.37 76.56 3 0 13.28-999 ?-999 ?-999 ? O1 EDO A 128 mSER.A 126 66.70 -7.47 73.52 67.41 -7.12 74.12 66.80 -9.23 71.75 66.98 -10.08 72.62 66.89 -7.74 72.08 68.25 -7.18 71.63 2 0 15.10-999 ?-999 ?-999 ? C2 EDO D 128 mASN.B 3 63.12 -11.62 86.78 63.19 -11.08 85.94 62.03 -11.84 89.06 62.22 -11.99 90.27 63.01 -12.42 88.03 64.40 -12.60 88.67 2 0 9.69-999 ?-999 ?-999 ? O2 EDO A 128 mTHR.B 4 60.98 -11.17 88.58 61.03 -10.96 87.60 58.56 -11.16 88.72 58.42 -10.95 87.51 59.86 -10.79 89.44 59.88 -9.28 89.81 2 0 9.13-999 ?-999 ?-999 ? O2 EDO A 128 mTHR~B 5 57.60 -11.69 89.47 57.80 -11.74 90.45 55.41 -11.00 88.74 55.65 -9.94 89.33 56.37 -12.17 88.89 55.74 -13.25 89.72 2 0 12.35-999 ?-999 ?-999 ? O2 EDO A 128 mTYR~B 6 54.35 -11.22 87.98 54.35 -12.10 87.52 52.70 -9.87 89.20 52.51 -8.69 89.52 53.29 -10.24 87.83 52.19 -10.81 86.95 3 0 11.89-999 ?-999 ?-999 ? O1 EDO D 128 mVAL~B 7 52.41 -10.89 89.99 52.61 -11.77 89.57 52.78 -9.86 92.25 52.36 -8.92 92.97 51.85 -10.71 91.36 51.53 -12.06 92.02 3 0 15.01-999 ?-999 ?-999 ? O2 EDO A 128 mGLN~B 8 54.06 -10.20 92.26 54.28 -11.01 91.72 55.02 -7.91 92.62 55.01 -6.98 93.49 55.03 -9.38 93.02 56.42 -9.97 92.87 2 0 12.02-999 ?-999 ?-999 ? O2 EDO A 128 mGLU~B 9 55.04 -7.64 91.31 55.04 -8.44 90.71 53.73 -5.50 91.14 53.72 -4.34 91.48 55.05 -6.24 90.85 55.37 -6.13 89.38 2 0 10.17-999 ?-999 ?-999 ? O2 EDO A 128 mTYR~B 10 52.63 -6.23 90.96 52.79 -7.15 90.60 51.26 -5.22 92.70 50.79 -4.11 92.98 51.32 -5.71 91.26 50.28 -6.82 91.06 3 0 13.66-999 ?-999 ?-999 ? O2 EDO A 128 mHIS~B 11 51.72 -6.05 93.61 52.08 -6.91 93.25 52.55 -4.51 95.35 52.17 -3.62 96.11 51.66 -5.68 95.03 51.87 -6.90 95.89 3 0 14.31-999 ?-999 ?-999 ? O2 EDO A 128 mALA~B 12 53.69 -4.43 94.67 53.88 -5.22 94.08 53.89 -1.98 94.33 53.97 -0.96 94.99 54.56 -3.28 94.81 55.88 -3.55 94.07 2 0 11.33-999 ?-999 ?-999 ? O2 EDO A 128 mILE~B 13 53.27 -2.01 93.14 53.34 -2.87 92.64 51.34 -0.50 93.48 51.08 0.69 93.70 52.55 -0.88 92.61 52.09 -1.12 91.13 3 0 12.60-999 ?-999 ?-999 ? O2 EDO A 128 mVAL~B 14 50.61 -1.48 93.98 50.88 -2.39 93.68 49.97 -0.44 96.18 49.29 0.49 96.62 49.50 -1.17 94.91 48.65 -2.41 95.28 3 0 12.71-999 ?-999 ?-999 ? C2 EDO C 130 mGLU~B 15 51.13 -0.82 96.73 51.54 -1.64 96.30 51.95 1.38 97.53 51.71 2.23 98.36 51.74 -0.10 97.86 53.08 -0.75 98.30 2 0 14.95-999 ?-999 ?-999 ? C2 EDO C 130 mVAL~B 16 52.41 1.67 96.32 52.63 0.87 95.76 51.26 3.75 95.65 51.07 4.85 96.14 52.58 3.03 95.84 53.42 3.05 94.53 3 0 14.58-999 ?-999 ?-999 ? C1 EDO A 128 mLEU~B 17 50.33 3.15 94.91 50.62 2.26 94.55 48.17 3.91 95.91 47.36 4.84 96.00 49.02 3.73 94.64 48.28 2.90 93.58 3 0 13.27-999 ?-999 ?-999 ? C2 EDO C 130 mSER~B 18 48.39 3.05 96.89 49.03 2.32 96.64 48.05 4.51 98.87 47.17 5.13 99.44 47.75 3.16 98.20 48.18 1.99 99.11 2 0 11.87-999 ?-999 ?-999 ? C2 EDO C 130 mLYS~B 19 49.29 4.99 98.74 49.90 4.40 98.21 48.90 7.44 98.70 48.52 8.41 99.37 49.68 6.28 99.32 51.16 6.47 99.11 2 0 14.45-999 ?-999 ?-999 ? O2 EDO B 128 mTYR~B 20 48.71 7.38 97.39 49.20 6.63 96.95 46.38 8.27 97.19 45.78 9.30 97.47 47.86 8.32 96.69 47.92 8.02 95.18 3 0 12.84-999 ?-999 ?-999 ? O4 PEG B 129 mASN~B 21 45.82 7.08 97.30 46.42 6.32 97.04 44.31 7.40 99.21 43.36 8.13 99.54 44.44 6.91 97.76 43.99 5.45 97.65 2 0 11.24-999 ?-999 ?-999 ? C2 EDO C 130 mGLU~B 22 45.25 6.99 100.06 45.93 6.38 99.64 45.45 8.91 101.62 44.70 9.57 102.36 45.29 7.39 101.48 46.44 6.68 102.20 2 0 13.08-999 ?-999 ?-999 ? C2 EDO C 130 mGLY~B 23 46.43 9.48 100.90 46.95 8.83 100.35 45.49 11.74 100.46 45.23 12.81 100.99 46.69 10.93 100.92-999.99-999.99-999.99 1 0 13.34-999 ?-999 ?-999 ? O4 PEG B 129 mGLY~B 24 44.74 11.23 99.50 45.06 10.36 99.13 42.39 11.87 100.04 41.68 12.85 100.24 43.53 11.93 99.04-999.99-999.99-999.99 1 0 11.12-999 ?-999 ?-999 ? O4 PEG B 129 mLYS~B 25 42.20 10.70 100.66 42.85 9.99 100.39 41.41 11.25 102.96 40.50 11.76 103.61 41.13 10.50 101.66 40.99 9.01 101.90 2 0 13.20-999 ?-999 ?-999 ? O1 EDO C 130 mLYS~B 26 42.69 11.37 103.32 43.33 10.88 102.72 43.35 13.61 104.17 43.63 14.34 105.09 43.11 12.14 104.47 44.34 11.48 105.14 2 0 15.57-999 ?-999 ?-999 ? O4 PEG B 129 mALA.B 27 43.21 14.03 102.91 42.88 13.31 102.30 44.84 15.86 102.96 44.96 16.92 103.59 43.50 15.38 102.44 42.38 16.32 102.81 2 0 12.44-999 ?-999 ?-999 ? O4 PEG B 129 mASP~B 28 45.85 15.04 102.72 45.59 14.26 102.14 48.21 14.91 102.14 48.51 13.74 101.90 47.20 15.24 103.25 47.42 14.33 104.46 2 0 13.48-999 ?-999 ?-999 ? O4 PEG B 129 mSER~B 29 48.75 15.95 101.49 48.45 16.85 101.82 51.00 15.03 100.82 51.64 14.40 100.00 49.70 15.76 100.39 50.03 17.08 99.68 2 0 10.04-999 ?-999 ?-999 ? O1 EDO B 128 mTHR~B 30 51.36 15.09 102.10 50.70 15.56 102.69 52.58 12.98 102.50 53.62 12.33 102.33 52.61 14.51 102.56 52.97 14.98 103.98 2 0 10.21-999 ?-999 ?-999 ? O1 EDO B 128 mILE~B 31 51.38 12.40 102.61 50.63 13.04 102.78 51.39 10.47 101.06 52.06 9.47 100.82 51.22 10.95 102.50 49.87 10.53 103.08 3 0 12.54-999 ?-999 ?-999 ? O2 EDO B 128 mMETB 32 50.84 11.22 100.11 50.38 12.04 100.46 52.18 11.26 97.97 52.51 10.69 96.94 50.92 10.85 98.68 49.72 11.35 97.88 2 0 10.37-999 ?-999 ?-999 ? O2 EDO B 128 mARG~B 33 52.89 12.26 98.50 52.54 12.62 99.36 55.10 11.69 97.43 55.57 11.69 96.31 54.08 12.77 97.82 54.71 13.92 98.63 2 0 -6.94-999 ?-999 ?-999 ? O2 EDO B 128s mPRO.B 34 55.42 10.73 98.31 54.98 10.82 99.20 56.01 8.81 96.72 56.89 8.15 96.18 56.37 9.66 97.95 56.36 8.74 99.20 3 0 8.63-999 ?-999 ?-999 ? O2 EDO B 128 mALA.B 35 54.76 8.84 96.29 54.18 9.47 96.81 54.67 8.61 93.79 54.64 7.90 92.81 54.27 8.04 95.16 52.73 7.88 95.22 2 0 9.59-999 ?-999 ?-999 ? O2 EDO B 128 mPHE^B 36 55.09 9.88 93.76 55.29 10.29 94.66 56.69 10.99 92.34 57.34 11.49 93.25 55.24 10.61 92.54 54.40 11.87 92.58 3 0 6.74-999 ?-999 ?-999 ? O2 EDO B 128 mSER^B 37 57.15 10.85 91.10 56.57 10.33 90.48 58.34 13.00 90.81 57.29 13.60 90.63 58.38 11.44 90.69 58.67 11.01 89.25 2 0 6.19-999 ?-999 ?-999 ? O2 EDO B 128 mSER^B 38 59.47 13.66 91.06 60.26 13.08 91.22 59.08 15.72 89.75 58.62 16.86 89.68 59.50 15.13 91.10 60.92 15.62 91.47 2 0 -3.57-999 ?-999 ?-999 ? O2 EDO B 128s mGLN^B 39 59.28 14.94 88.70 59.67 14.05 88.94 57.57 14.97 86.86 57.24 15.22 85.70 58.98 15.36 87.32 60.01 14.77 86.37 2 0 6.47-999 ?-999 ?-999 ? O2 EDO B 128 mALA^B 40 56.75 14.45 87.77 57.17 14.37 88.68 54.51 15.26 87.05 54.82 16.42 87.44 55.34 14.04 87.45 54.70 13.31 88.65 2 0 6.95-999 ?-999 ?-999 ? O2 EDO B 128 mTHR^B 41 53.53 15.00 86.19 53.57 14.07 85.82 51.11 15.43 86.15 50.87 14.23 86.31 52.52 15.95 85.82 52.58 16.30 84.34 2 0 6.90-999 ?-999 ?-999 ? C1 PEG B 129 mILE^B 42 50.18 16.38 86.29 50.56 17.30 86.28 48.00 16.91 85.40 48.24 18.11 85.26 48.76 16.08 86.43 48.25 16.40 87.85 3 0 -5.50-999 ?-999 ?-999 ? C1 PEG B 129s mPHE^B 43 47.12 16.26 84.63 47.09 15.27 84.77 44.84 16.43 83.65 44.57 15.25 83.81 46.27 16.95 83.68 46.84 16.92 82.25 3 0 6.43-999 ?-999 ?-999 ? C3 PEG B 129 mGLY^B 44 43.94 17.37 83.39 44.29 18.30 83.47 42.07 18.16 82.14 42.84 18.98 81.62 42.58 17.06 83.04-999.99-999.99-999.99 1 0 7.69-999 ?-999 ?-999 ? C4 PEG B 129 mVAL^B 45 40.76 18.19 81.98 40.29 17.51 82.55 39.09 19.92 81.94 38.41 19.35 82.79 40.06 19.11 81.06 39.38 18.24 79.96 3 0 9.89-999 ?-999 ?-999 ? C4 PEG B 129 mASP.B 46 39.08 21.25 81.78 39.71 21.60 81.08 36.80 22.21 81.91 36.57 21.68 80.84 38.20 22.10 82.57 38.84 23.48 82.85 2 0 9.86-999 ?-999 ?-999 ? C4 PEG B 129 mVAL.B 47 35.89 22.95 82.55 36.23 23.37 83.39 34.41 23.70 80.62 33.40 23.51 79.94 34.52 23.11 82.05 33.68 23.98 83.03 3 0 13.09-999 ?-999 ?-999 ? C4 PEG B 129 mASP.B 48 35.45 24.41 80.18 36.16 24.55 80.87 36.26 23.98 77.84 36.60 24.36 76.71 35.53 24.92 78.80 36.22 26.29 78.81 2 0 14.98-999 ?-999 ?-999 ? O2 PEG B 129 mASN.B 49 36.46 22.75 78.29 36.09 22.60 79.21 38.63 22.01 77.30 39.23 21.46 76.41 37.15 21.70 77.54 36.43 21.42 76.22 2 0 14.33-999 ?-999 ?-999 ? O2 PEG B 129 mLYS.B 50 39.22 22.86 78.13 38.64 23.21 78.87 41.49 22.41 78.87 41.08 22.03 79.96 40.60 23.22 77.95 40.80 24.71 78.18 2 0 12.16-999 ?-999 ?-999 ? O2 PEG B 129 mLEU^B 51 42.71 22.16 78.42 42.88 22.50 77.49 44.00 22.24 80.47 44.18 23.48 80.43 43.69 21.44 79.21 44.95 21.21 78.39 3 0 9.66-999 ?-999 ?-999 ? O2 PEG B 129 mTHR^B 52 43.99 21.54 81.60 43.79 20.57 81.48 45.14 21.27 83.70 44.90 20.07 83.82 44.24 22.15 82.89 42.93 22.53 83.66 2 0 6.04-999 ?-999 ?-999 ? O2 PEG B 129 mGLY^B 53 46.20 21.86 84.22 46.31 22.82 83.96 48.54 21.63 84.87 48.77 22.77 84.47 47.12 21.16 85.09-999.99-999.99-999.99 1 0 -3.46-999 ?-999 ?-999 ? O2 PEG B 129s mGLY^B 54 49.49 20.72 85.08 49.14 19.80 85.26 51.70 20.17 86.01 51.35 19.00 86.19 50.91 21.05 85.05-999.99-999.99-999.99 1 0 -3.54-999 ?-999 ?-999 ? O1 PEG B 129s mPRO^B 55 52.77 20.73 86.63 52.92 21.69 86.38 52.80 19.42 88.71 51.83 20.00 89.13 53.64 20.04 87.60 54.51 21.15 88.13 3 0 -4.09-999 ?-999 ?-999 ? O1 PEG B 129s mILE~B 56 53.16 18.22 89.15 53.97 17.86 88.70 52.20 18.33 91.55 51.24 18.11 92.31 52.39 17.53 90.23 53.01 16.12 90.50 3 0 5.32-999 ?-999 ?-999 ? O1 PEG B 129 mGLN~B 57 53.10 19.27 91.82 53.88 19.29 91.18 51.50 20.80 93.00 50.96 21.07 94.08 52.91 20.18 92.96 53.96 21.29 92.96 2 0 -4.12-999 ?-999 ?-999 ? C1 EDO B 128s mGLY~B 58 50.93 21.06 91.83 51.50 20.87 91.03 48.53 20.64 92.36 47.55 21.10 92.94 49.58 21.56 91.75-999.99-999.99-999.99 1 0 -3.43-999 ?-999 ?-999 ? C1 PEG B 129s mLEU~B 59 48.73 19.33 92.21 49.50 19.09 91.62 47.97 18.46 94.38 46.94 18.53 95.08 47.88 18.35 92.86 48.28 16.95 92.42 3 0 4.11-999 ?-999 ?-999 ? O4 PEG B 129 mPHE~B 60 49.20 18.51 94.88 49.92 18.48 94.18 48.83 19.85 96.90 48.29 19.81 98.00 49.46 18.60 96.31 50.97 18.56 96.60 3 0 7.56-999 ?-999 ?-999 ? O4 PEG B 129 mASP~B 61 48.88 20.97 96.16 49.39 20.89 95.31 46.70 22.09 96.73 46.12 22.58 97.70 48.23 22.21 96.60 48.56 23.36 95.64 2 0 7.68-999 ?-999 ?-999 ? O4 PEG B 129 mVAL~B 62 46.06 21.49 95.74 46.65 21.27 94.96 44.27 20.25 96.95 43.30 20.49 97.65 44.64 21.19 95.78 44.18 20.54 94.43 3 0 -5.55-999 ?-999 ?-999 ? O4 PEG B 129s mILE~B 63 45.03 19.18 97.16 45.75 19.05 96.47 44.90 19.08 99.61 44.06 18.89 100.48 44.81 18.29 98.31 45.81 17.08 98.33 3 0 7.73-999 ?-999 ?-999 ? O4 PEG B 129 mASP~B 64 45.89 19.97 99.74 46.40 20.15 98.90 45.29 21.82 101.29 45.03 22.16 102.46 46.18 20.61 101.02 47.66 21.04 101.08 2 0 10.63-999 ?-999 ?-999 ? O4 PEG B 129 mASN~B 65 44.85 22.46 100.22 45.07 22.00 99.36 42.66 23.65 99.87 41.91 24.57 100.17 44.13 23.73 100.30 44.85 24.80 99.46 2 0 10.71-999 ?-999 ?-999 ? O4 PEG B 129 mVAL~B 66 42.24 22.59 99.18 42.93 21.88 99.02 40.10 21.33 99.34 38.98 21.50 99.80 40.85 22.51 98.71 40.76 22.50 97.15 3 0 9.50-999 ?-999 ?-999 ? O4 PEG B 129 mPHE.B 67 40.72 20.16 99.36 41.65 20.19 98.98 40.09 18.94 101.41 40.89 19.61 102.06 40.10 18.94 99.88 40.85 17.68 99.42 3 0 10.25-999 ?-999 ?-999 ? O4 PEG B 129 mHIS.B 68 39.16 18.14 101.96 38.56 17.73 101.28 39.05 16.38 103.60 38.81 15.61 102.65 39.03 17.90 103.39 37.72 18.49 103.91 3 0 13.94-999 ?-999 ?-999 ? O4 PEG B 129 mPRO.B 69 39.36 15.92 104.83 39.61 16.61 105.50 37.91 13.90 104.71 36.88 14.49 105.06 39.29 14.47 105.07 39.57 14.32 106.57 3 0 16.06-999 ?-999 ?-999 ? O4 PEG B 129 mSER.B 70 37.92 12.81 103.95 38.84 12.45 103.78 36.66 10.77 103.87 36.97 9.86 103.09 36.71 12.21 103.42 36.70 12.32 101.91 2 0 14.02-999 ?-999 ?-999 ? O1 EDO C 130 mPRO.B 71 36.26 10.52 105.13 35.99 11.32 105.67 35.34 8.19 104.76 35.60 6.99 104.73 36.23 9.14 105.60 35.70 9.27 107.04 3 0 12.55-999 ?-999 ?-999 ? O1 EDO C 130 mGLU.B 72 34.31 8.71 104.08 34.19 9.70 104.22 34.05 7.58 101.83 33.44 6.82 101.08 33.45 7.89 103.23 32.05 8.54 103.05 2 0 10.15-999 ?-999 ?-999 ? O1 EDO C 130 mALA.B 73 35.19 8.19 101.48 35.58 8.78 102.19 36.12 6.52 99.94 36.62 5.79 100.83 35.82 8.00 100.17 37.08 8.87 100.01 2 0 8.84-999 ?-999 ?-999 ? O1 EDO C 130 mLYS^B 74 35.73 6.05 98.76 35.29 6.73 98.18 36.70 4.62 97.04 36.22 5.18 96.05 35.94 4.65 98.37 34.60 3.91 98.27 2 0 5.20-999 ?-999 ?-999 ? O1 EDO C 130 mALA^B 75 37.87 3.97 97.04 38.11 3.58 97.92 38.80 2.40 95.35 38.74 1.44 96.13 38.72 3.84 95.84 40.11 4.39 96.10 2 0 -5.31-999 ?-999 ?-999 ? C1 EDO C 130s mALA^B 76 38.84 2.24 94.03 38.76 3.10 93.53 40.13 1.02 92.37 40.09 1.84 91.46 38.99 0.93 93.39 37.73 0.54 92.68 2 0 4.39-999 ?-999 ?-999 ? C2 EDO C 130 mILE^B 77 41.16 0.20 92.57 41.15 -0.32 93.42 41.71 -0.88 90.58 41.84 -2.13 90.72 42.22 0.10 91.62 43.59 -0.28 92.28 3 0 7.37-999 ?-999 ?-999 ? C2 EDO C 130 mALA^B 78 41.05 -0.32 89.57 41.09 0.68 89.59 41.23 -1.97 87.68 40.82 -3.05 87.26 40.33 -1.08 88.54 39.56 -0.14 87.63 2 0 8.69-999 ?-999 ?-999 ? C2 EDO C 130 mARG^B 79 42.43 -1.51 87.42 42.65 -0.66 87.90 44.77 -1.78 86.76 45.04 -0.59 86.99 43.33 -2.21 86.50 42.96 -1.93 85.03 2 0 11.94-999 ?-999 ?-999 ? C2 EDO C 130 mILE^B 80 45.69 -2.74 86.71 45.31 -3.66 86.76 47.69 -3.28 85.51 47.59 -4.51 85.58 47.13 -2.40 86.61 47.92 -2.66 87.91 3 0 14.29-999 ?-999 ?-999 ? C2 EDO C 130 mASP^B 81 48.22 -2.66 84.46 48.15 -1.66 84.50 50.31 -3.22 83.58 50.74 -2.07 83.74 48.85 -3.37 83.35 48.65 -2.59 82.06 2 0 13.13-999 ?-999 ?-999 ? C1 EDO D 128 mILE^B 82 51.09 -4.29 83.57 50.61 -5.13 83.32 53.32 -4.91 82.80 53.09 -6.10 82.49 52.52 -4.22 83.91 52.87 -4.92 85.26 3 0 12.35-999 ?-999 ?-999 ? O1 EDO D 128 mVAL^B 83 54.29 -4.18 82.24 54.31 -3.24 82.56 56.61 -4.27 81.58 56.94 -3.08 81.40 55.22 -4.75 81.25 54.83 -4.44 79.77 3 0 10.67-999 ?-999 ?-999 ? C2 EDO D 128 mGLY.B 84 57.41 -5.17 82.14 57.01 -6.07 82.29 58.85 -3.68 83.52 58.31 -3.79 84.61 58.79 -4.81 82.51-999.99-999.99-999.99 1 0 8.20-999 ?-999 ?-999 ? O1 EDO A 128 mTHR.B 85 59.53 -2.61 83.13 59.90 -2.71 82.21 58.60 -0.37 83.80 58.70 0.68 84.38 59.72 -1.40 83.91 61.07 -0.71 83.49 2 0 5.45-999 ?-999 ?-999 ? O1 EDO A 128 mALA^B 86 57.56 -0.67 83.04 57.59 -1.59 82.64 55.12 -0.31 83.25 54.87 -1.51 83.11 56.47 0.27 82.80 56.44 0.62 81.29 2 0 8.76-999 ?-999 ?-999 ? O1 EDO A 128 mALA^B 87 54.23 0.55 83.74 54.55 1.50 83.79 51.91 1.26 83.95 52.22 2.47 83.95 52.92 0.15 84.16 52.91 -0.33 85.63 2 0 11.59-999 ?-999 ?-999 ? O1 EDO A 128 mSER^B 88 50.66 0.85 83.74 50.55 -0.13 83.64 48.42 1.34 84.53 47.95 0.19 84.38 49.57 1.81 83.67 49.08 2.01 82.23 2 0 15.12-999 ?-999 ?-999 ? O1 EDO A 128 mALA^B 89 47.91 2.24 85.35 48.32 3.15 85.26 45.63 2.83 86.10 45.74 3.99 85.63 46.86 1.93 86.31 47.37 2.06 87.75 2 0 14.64-999 ?-999 ?-999 ? C2 EDO C 130 mARG^B 90 44.49 2.30 86.45 44.57 1.33 86.67 42.71 2.95 87.94 42.55 1.81 88.46 43.23 3.06 86.51 42.17 2.44 85.59 2 0 12.63-999 ?-999 ?-999 ? C2 EDO C 130 mILE^B 91 42.33 4.09 88.51 42.49 4.88 87.92 40.48 4.98 89.73 40.52 6.11 89.18 41.75 4.16 89.85 42.68 4.82 90.93 3 0 9.90-999 ?-999 ?-999 ? C2 EDO C 130 mASP^B 92 39.38 4.43 90.22 39.52 3.48 90.49 37.82 5.44 91.82 37.96 4.57 92.65 38.10 5.13 90.37 36.97 4.29 89.81 2 0 8.52-999 ?-999 ?-999 ? C1 EDO C 130 mTHR^B 93 37.47 6.68 92.13 37.40 7.29 91.34 35.83 7.76 93.60 35.47 8.63 92.80 37.22 7.11 93.49 38.31 8.09 94.03 2 0 8.24-999 ?-999 ?-999 ? C1 EDO C 130 mASP^B 94 35.05 7.31 94.57 35.46 6.55 95.08 33.82 8.71 96.14 34.53 8.35 97.07 33.72 7.84 94.87 32.72 6.71 95.15 2 0 8.67-999 ?-999 ?-999 ? C1 EDO C 130 mASP^B 95 33.10 9.84 96.17 32.75 10.11 95.27 34.14 11.09 98.06 34.36 10.93 99.26 32.86 10.61 97.40 31.97 9.83 98.36 2 0 11.18-999 ?-999 ?-999 ? O1 EDO C 130 mILE^B 96 34.98 11.68 97.23 34.69 11.71 96.28 36.10 13.76 97.65 36.09 14.35 96.56 36.23 12.24 97.71 37.47 11.66 96.99 3 0 12.69-999 ?-999 ?-999 ? O1 EDO C 130 mSER.B 97 35.96 14.37 98.83 36.06 13.75 99.61 34.60 16.31 98.00 34.74 17.37 97.36 35.69 15.83 98.96 36.98 16.65 98.76 2 0 12.58-999 ?-999 ?-999 ? O4 PEG B 129 mGLY.B 98 33.52 15.52 97.89 33.59 14.69 98.43 32.48 15.46 95.59 31.60 15.78 94.79 32.36 15.84 97.05-999.99-999.99-999.99 1 0 14.13-999 ?-999 ?-999 ? O4 PEG B 129 mPHE^B 99 33.57 14.78 95.24 34.16 14.52 96.00 33.86 12.91 93.61 34.12 12.12 94.52 33.86 14.43 93.85 35.25 14.92 93.44 3 0 12.08-999 ?-999 ?-999 ? O4 PEG B 129 mARG^B 100 33.66 12.57 92.35 33.39 13.37 91.79 34.76 11.36 90.60 34.53 12.17 89.68 33.79 11.25 91.77 32.42 10.88 91.25 2 0 12.71-999 ?-999 ?-999 ? C1 EDO C 130 mPHE^B 101 35.86 10.61 90.63 35.91 10.01 91.42 37.20 9.33 88.97 37.03 8.34 89.64 36.89 10.67 89.57 38.24 11.14 90.14 3 0 11.44-999 ?-999 ?-999 ? O4 PEG B 129 mTHR^B 102 37.68 9.32 87.72 37.47 10.15 87.21 39.81 8.78 86.82 39.92 9.85 86.21 38.43 8.20 87.14 37.77 7.60 85.91 2 0 12.09-999 ?-999 ?-999 ? C1 EDO C 129 mASP^B 103 40.85 8.11 87.33 40.57 7.30 87.84 42.99 7.45 86.38 42.77 6.24 86.57 42.26 8.53 87.18 43.00 8.57 88.53 2 0 11.37-999 ?-999 ?-999 ? O4 PEG B 129 mPHE^B 104 43.85 7.88 85.48 43.81 8.86 85.31 46.18 7.45 85.15 46.51 8.65 85.08 44.76 7.01 84.81 44.57 7.09 83.30 3 0 13.45-999 ?-999 ?-999 ? O4 PEG B 129 mPHE^B 105 47.02 6.47 85.48 46.63 5.55 85.42 49.38 5.98 85.00 49.17 4.79 84.70 48.38 6.71 85.89 48.60 6.15 87.29 3 0 13.84-999 ?-999 ?-999 ? O4 PEG B 129 mASN^B 106 50.47 6.68 84.66 50.40 7.66 84.84 52.72 5.93 85.18 53.08 6.93 85.81 51.67 6.04 84.08 52.22 6.76 82.86 2 0 14.37-999 ?-999 ?-999 ? O1 EDO A 128 mLEU^B 107 53.24 4.72 85.36 52.84 4.02 84.77 55.52 3.81 85.69 55.39 3.04 84.75 54.30 4.47 86.33 53.79 3.54 87.44 3 0 11.04-999 ?-999 ?-999 ? O1 EDO A 128 mLEU^B 108 56.70 4.12 86.24 56.61 4.86 86.92 58.68 2.91 87.16 58.55 3.46 88.24 57.98 3.48 85.92 58.88 4.46 85.19 3 0 7.39-999 ?-999 ?-999 ? O1 EDO A 128 mLYS^B 109 59.38 1.79 86.99 59.33 1.44 86.05 61.56 1.72 88.00 62.39 1.27 87.21 60.14 1.15 88.07 60.10 -0.36 87.91 2 0 -4.47-999 ?-999 ?-999 ? O1 EDO A 128s mVAL^B 110 61.81 2.72 88.83 61.06 2.88 89.48 63.85 3.09 90.01 63.36 3.16 91.15 63.03 3.52 88.82 62.75 5.05 88.88 3 0 4.55-999 ?-999 ?-999 ? O1 EDO A 128 mGLU.B 111 65.07 2.62 89.75 65.27 2.59 88.77 65.33 1.23 91.78 65.47 1.34 93.00 66.01 2.20 90.79 66.62 3.42 91.47 2 0 4.33-999 ?-999 ?-999 ? C1 EDO A 128 mGLY.B 112 64.56 0.32 91.22 64.49 0.43 90.23 62.58 -0.36 92.59 61.97 -1.18 93.29 63.89 -0.75 91.93-999.99-999.99-999.99 1 0 -3.35-999 ?-999 ?-999 ? O2 EDO A 128s mLYS^B 113 62.12 0.87 92.40 62.68 1.44 91.78 59.97 1.97 92.04 60.37 2.86 91.26 60.91 1.32 93.04 61.22 2.31 94.18 2 0 6.32-999 ?-999 ?-999 ? C1 EDO A 128 mTRP^B 114 58.71 1.57 92.10 58.54 0.87 92.80 57.36 3.53 91.57 57.27 3.84 92.75 57.68 2.10 91.20 56.42 1.24 91.24 3 0 7.92-999 ?-999 ?-999 ? C1 EDO A 128 mTHR^B 115 57.19 4.40 90.58 57.29 4.00 89.67 55.96 6.32 89.68 56.08 5.89 88.53 56.89 5.81 90.79 58.23 6.63 90.81 2 0 10.34-999 ?-999 ?-999 ? O1 EDO A 128 mVAL^B 116 55.06 7.21 90.05 55.07 7.42 91.03 54.80 9.01 88.38 55.31 9.94 89.04 54.13 7.82 89.08 52.82 8.29 89.78 3 0 10.61-999 ?-999 ?-999 ? O2 EDO B 128 mVAL^B 117 54.76 9.00 87.05 54.37 8.16 86.65 54.10 10.90 85.58 54.30 12.05 85.21 55.24 10.11 86.24 56.27 9.66 85.19 3 0 10.14-999 ?-999 ?-999 ? O2 EDO B 128 mSER^B 118 52.88 10.33 85.50 52.84 9.38 85.82 50.43 10.58 85.57 50.20 9.34 85.63 51.73 11.08 84.99 51.68 11.02 83.45 2 0 11.07-999 ?-999 ?-999 ? C1 PEG B 129 mLYS^B 119 49.61 11.53 86.00 50.03 12.44 86.07 47.35 12.15 85.45 47.60 13.34 85.27 48.22 11.28 86.35 47.96 11.64 87.81 2 0 9.62-999 ?-999 ?-999 ? C3 PEG B 129 mILE^B 120 46.33 11.54 84.88 46.38 10.54 84.90 43.92 11.84 84.92 43.85 10.76 85.52 45.23 12.28 84.28 45.18 12.16 82.71 3 0 9.36-999 ?-999 ?-999 ? O4 PEG B 129 mTYR^B 121 42.88 12.64 84.75 43.05 13.45 84.17 40.47 12.83 84.56 40.62 13.78 83.75 41.61 12.32 85.38 41.53 12.89 86.81 3 0 9.07-999 ?-999 ?-999 ? O4 PEG B 129 mHIS^B 122 39.32 12.20 84.81 39.43 11.33 85.30 37.20 12.86 85.69 37.20 12.01 86.58 38.03 12.69 84.42 37.32 11.73 83.46 3 0 11.04-999 ?-999 ?-999 ? O4 PEG B 129 mTHR^B 123 36.58 14.03 85.81 36.83 14.68 85.09 34.21 13.97 86.40 33.73 14.48 85.39 35.63 14.33 86.87 35.74 15.83 87.27 2 0 10.77-999 ?-999 ?-999 ? O4 PEG B 129 mHIS.B 124 33.55 13.06 87.11 34.06 12.71 87.90 31.23 13.67 87.30 31.50 14.31 88.32 32.21 12.64 86.77 31.89 11.26 87.36 3 0 12.58-999 ?-999 ?-999 ? O1 EDO C 129 mPRO.B 125 30.09 13.85 86.61 30.00 13.24 85.82 28.43 14.64 88.36 28.61 13.57 88.96 29.10 14.88 87.01 28.03 14.79 85.90 3 0 14.35-999 ?-999 ?-999 ? O1 EDO C 129 mSER.B 126 27.68 15.64 88.81 27.86 16.49 88.32 27.32 15.04 91.24 26.89 14.04 91.83 26.70 15.52 89.92 25.54 14.59 89.50 2 0 15.42-999 ?-999 ?-999 ? O1 EDO C 129 mASN.C 3 20.81 3.83 90.40 20.07 4.17 90.98 23.26 3.24 90.30 23.52 4.05 91.21 21.91 3.31 89.54 22.05 4.17 88.28 2 0 7.86-999 ?-999 ?-999 ? O1 EDO C 129 mTHR.C 4 24.12 2.31 89.89 23.85 1.86 89.04 26.59 2.54 90.01 26.65 2.78 88.80 25.33 1.97 90.65 25.49 0.44 90.77 2 0 -5.28-999 ?-999 ?-999 ? O1 EDO C 129s mTHR~C 5 27.62 2.76 90.81 27.47 2.54 91.78 29.80 2.16 89.96 29.57 1.00 90.35 28.85 3.28 90.29 29.57 4.22 91.29 2 0 -4.35-999 ?-999 ?-999 ? O1 EDO C 129s mTYR~C 6 30.88 2.49 89.25 30.89 3.44 88.93 32.50 0.98 90.28 32.63 -0.23 90.43 31.94 1.52 88.97 33.09 2.10 88.11 3 0 -3.89-999 ?-999 ?-999 ? O1 EDO C 129s mVAL~C 7 32.81 1.88 91.23 32.58 2.82 90.98 32.53 0.45 93.26 32.97 -0.60 93.74 33.42 1.46 92.53 33.74 2.69 93.41 3 0 -4.81-999 ?-999 ?-999 ? C1 EDO C 130s mGLN~C 8 31.24 0.73 93.25 31.01 1.58 92.79 30.24 -1.53 93.22 30.31 -2.56 93.89 30.27 -0.17 93.89 28.89 0.44 93.84 2 0 5.89-999 ?-999 ?-999 ? O1 EDO C 130 mGLU~C 9 30.17 -1.55 91.88 30.11 -0.66 91.45 31.52 -3.56 91.30 31.56 -4.77 91.44 30.18 -2.84 91.16 29.88 -2.64 89.67 2 0 -5.59-999 ?-999 ?-999 ? O1 EDO C 129s mTYR~C 10 32.61 -2.79 91.29 32.43 -1.82 91.11 34.03 -4.07 92.88 34.52 -5.20 92.96 33.95 -3.32 91.54 35.00 -2.18 91.47 3 0 5.82-999 ?-999 ?-999 ? C1 EDO C 130 mHIS~C 11 33.58 -3.41 93.93 33.27 -2.48 93.72 32.72 -5.29 95.29 33.15 -6.29 95.83 33.55 -3.99 95.27 32.97 -2.97 96.25 3 0 -3.57-999 ?-999 ?-999 ? O2 EDO C 130s mALA~C 12 31.59 -5.30 94.61 31.37 -4.44 94.15 31.45 -7.68 93.87 31.44 -8.83 94.35 30.75 -6.50 94.57 29.38 -6.16 93.94 2 0 7.25-999 ?-999 ?-999 ? O2 EDO C 130 mILE~C 13 32.10 -7.40 92.74 32.03 -6.44 92.46 34.05 -8.90 92.79 34.29 -10.09 92.78 32.84 -8.39 92.00 33.22 -7.91 90.61 3 0 8.33-999 ?-999 ?-999 ? O2 EDO C 130 mVAL~C 14 34.77 -8.04 93.47 34.46 -7.09 93.37 35.45 -9.41 95.42 36.12 -10.38 95.70 35.90 -8.47 94.29 36.74 -7.26 94.79 3 0 6.36-999 ?-999 ?-999 ? O2 EDO C 130 mGLU~C 15 34.30 -9.14 96.03 33.88 -8.28 95.73 33.51 -11.45 96.46 33.83 -12.44 97.09 33.73 -10.04 97.03 32.45 -9.44 97.63 2 0 7.88-999 ?-999 ?-999 ? O2 EDO C 130 mVAL~C 16 33.01 -11.52 95.24 32.75 -10.64 94.84 34.21 -13.43 94.22 34.45 -14.61 94.56 32.86 -12.79 94.55 31.99 -12.63 93.26 3 0 11.00-999 ?-999 ?-999 ? O2 EDO C 130 mLEU~C 17 35.08 -12.69 93.55 34.78 -11.76 93.33 37.27 -13.61 94.38 38.08 -14.53 94.28 36.38 -13.23 93.16 37.12 -12.27 92.23 3 0 11.19-999 ?-999 ?-999 ? O2 EDO C 130 mSER~C 18 37.08 -12.95 95.51 36.41 -12.21 95.44 37.49 -14.69 97.25 38.32 -15.34 97.88 37.81 -13.29 96.74 37.60 -12.24 97.82 2 0 10.73-999 ?-999 ?-999 ? O2 EDO C 130 mLYS~C 19 36.26 -15.15 97.00 35.67 -14.50 96.54 36.63 -17.51 96.57 37.04 -18.58 97.08 35.85 -16.50 97.39 34.35 -16.68 97.16 2 0 13.87-999 ?-999 ?-999 ? O2 EDO C 130 mTYR~C 20 36.78 -17.20 95.29 36.26 -16.40 94.99 39.08 -18.07 94.91 39.65 -19.18 94.98 37.63 -17.98 94.40 37.58 -17.37 92.97 3 0 15.56-999 ?-999 ?-999 ? O2 EDO C 130 mASN~C 21 39.67 -16.92 95.25 39.10 -16.11 95.14 41.20 -17.66 97.07 42.15 -18.40 97.27 41.07 -16.90 95.72 41.59 -15.46 95.86 2 0 15.01-999 ?-999 ?-999 ? O2 EDO C 130 mGLU~C 22 40.24 -17.50 97.97 39.49 -16.90 97.68 40.12 -19.70 99.07 40.83 -20.50 99.65 40.30 -18.18 99.26 39.22 -17.62 100.19 2 0 16.18-999 ?-999 ?-999 ? O2 EDO C 130 mGLY~C 23 39.16 -20.09 98.24 38.63 -19.34 97.84 40.19 -22.16 97.40 40.53 -23.30 97.76 38.94 -21.51 97.97-999.99-999.99-999.99 1 0 19.05-999 ?-999 ?-999 ? O2 EDO C 130 mGLY~C 24 40.87 -21.47 96.50 40.47 -20.58 96.28 43.22 -22.18 96.94 43.84 -23.24 97.03 42.10 -22.01 95.92-999.99-999.99-999.99 1 0 20.18-999 ?-999 ?-999 ? O2 EDO C 130 mLYS~C 25 43.43 -21.15 97.73 42.80 -20.39 97.55 44.21 -22.15 99.87 45.15 -22.76 100.37 44.46 -21.11 98.76 44.53 -19.69 99.36 2 0 20.20-999 ?-999 ?-999 ? O2 EDO C 130 mLYS~C 26 42.95 -22.42 100.19 42.25 -21.93 99.66 42.42 -24.75 100.70 42.27 -25.66 101.46 42.64 -23.34 101.26 41.42 -22.85 102.05 2 0 22.04-999 ?-999 ?-999 ? O2 EDO C 130 mALA~C 27 42.47 -24.87 99.37 42.79 -24.03 98.93 40.75 -26.66 99.07 40.62 -27.84 99.42 42.12 -26.08 98.62 43.21 -27.09 98.69 2 0 24.17-999 ?-999 ?-999 ? O2 EDO C 130 mASP~C 28 39.74 -25.80 99.07 39.99 -24.89 98.74 37.39 -25.62 98.51 37.10 -24.42 98.50 38.41 -26.15 99.52 38.17 -25.53 100.89 2 0 23.74-999 ?-999 ?-999 ? O2 EDO C 130 mSER~C 29 36.88 -26.49 97.67 37.16 -27.43 97.82 34.64 -25.44 97.14 33.98 -24.69 96.43 35.95 -26.02 96.61 35.66 -27.13 95.61 2 0 23.38-999 ?-999 ?-999 ? O2 EDO C 130 mTHR~C 30 34.26 -25.74 98.38 34.90 -26.33 98.87 33.06 -23.72 99.13 32.03 -23.05 99.05 33.01 -25.23 98.93 32.58 -25.95 100.23 2 0 22.94-999 ?-999 ?-999 ? O2 EDO C 130 mILE~C 31 34.25 -23.17 99.31 35.02 -23.82 99.26 34.13 -20.99 98.26 33.45 -19.97 98.25 34.38 -21.73 99.57 35.75 -21.39 100.14 3 0 19.39-999 ?-999 ?-999 ? O2 EDO C 130 mMETC 32 34.68 -21.53 97.17 35.18 -22.38 97.35 33.26 -21.19 95.06 32.91 -20.45 94.12 34.54 -20.91 95.83 35.73 -21.27 94.94 2 0 18.38-999 ?-999 ?-999 ? O2 EDO C 130 mARG~C 33 32.60 -22.30 95.39 32.97 -22.79 96.18 30.39 -21.57 94.45 29.91 -21.36 93.33 31.43 -22.73 94.64 30.81 -23.98 95.32 2 0 -19.58-999 ?-999 ?-999 ? O2 EDO C 128s mPRO.C 34 30.13 -20.77 95.51 30.63 -20.96 96.36 29.47 -18.63 94.29 28.55 -17.93 93.89 29.14 -19.70 95.34 29.06 -19.08 96.75 3 0 16.47-999 ?-999 ?-999 ? O2 EDO C 128 mALA.C 35 30.72 -18.53 93.84 31.35 -19.18 94.26 30.69 -17.90 91.39 30.66 -17.04 90.51 31.11 -17.52 92.81 32.68 -17.22 92.86 2 0 15.04-999 ?-999 ?-999 ? O2 EDO C 128 mPHE^C 36 30.31 -19.17 91.17 30.20 -19.72 92.00 28.62 -20.06 89.58 27.93 -20.66 90.43 30.08 -19.72 89.85 30.92 -20.97 89.67 3 0 15.13-999 ?-999 ?-999 ? O2 EDO C 128 mSER^C 37 28.15 -19.68 88.39 28.73 -19.06 87.87 26.92 -21.69 87.78 27.97 -22.29 87.51 26.90 -20.14 87.87 26.65 -19.53 86.47 2 0 13.59-999 ?-999 ?-999 ? O2 EDO C 128 mSER^C 38 25.76 -22.31 87.94 25.03 -21.71 88.27 25.98 -24.08 86.19 26.35 -25.22 85.86 25.60 -23.76 87.65 24.17 -24.23 87.91 2 0 16.50-999 ?-999 ?-999 ? O2 EDO C 128 mGLN^C 39 25.86 -23.09 85.31 25.55 -22.23 85.71 27.60 -22.76 83.55 27.95 -22.57 82.38 26.18 -23.29 83.89 25.06 -22.68 83.02 2 0 16.56-999 ?-999 ?-999 ? O2 EDO C 128 mALA^C 40 28.44 -22.57 84.57 28.05 -22.77 85.47 30.69 -23.21 83.74 30.46 -24.43 83.95 29.82 -22.11 84.34 30.47 -21.56 85.66 2 0 16.96-999 ?-999 ?-999 ? O2 EDO C 128 mTHR^C 41 31.67 -22.80 82.93 31.67 -21.81 82.74 34.08 -23.28 82.74 34.34 -22.10 83.12 32.66 -23.70 82.39 32.60 -23.79 80.85 2 0 20.23-999 ?-999 ?-999 ? O2 EDO C 128 mILE^C 42 34.97 -24.25 82.62 34.57 -25.14 82.42 37.11 -24.63 81.55 36.80 -25.78 81.14 36.41 -24.02 82.76 37.01 -24.59 84.11 3 0 19.70-999 ?-999 ?-999 ? O1 EDO D 128 mPHE^C 43 38.04 -23.87 80.98 38.09 -22.94 81.33 40.31 -23.86 80.01 40.53 -22.73 80.42 38.89 -24.38 79.94 38.34 -24.00 78.54 3 0 17.20-999 ?-999 ?-999 ? O1 EDO D 128 mGLY^C 44 41.25 -24.68 79.56 40.94 -25.63 79.43 43.14 -25.19 78.22 42.36 -25.88 77.58 42.61 -24.24 79.28-999.99-999.99-999.99 1 0 14.23-999 ?-999 ?-999 ? O1 EDO D 128 mVAL^C 45 44.45 -25.21 78.05 44.95 -24.64 78.70 46.06 -26.91 77.74 46.77 -26.46 78.63 45.10 -25.98 77.01 45.84 -25.02 76.05 3 0 13.84-999 ?-999 ?-999 ? O1 EDO D 128 mASP.C 46 46.07 -28.19 77.37 45.46 -28.42 76.62 48.37 -29.17 77.47 48.70 -28.39 76.57 46.94 -29.17 78.05 46.31 -30.58 78.05 2 0 15.96-999 ?-999 ?-999 ? O1 EDO D 128 mVAL.C 47 49.19 -30.09 77.95 48.78 -30.67 78.66 50.69 -30.51 75.97 51.73 -30.22 75.38 50.56 -30.22 77.48 51.30 -31.35 78.28 3 0 16.12-999 ?-999 ?-999 ? O1 EDO D 128 mASP.C 48 49.65 -31.08 75.36 48.89 -31.31 75.98 48.92 -30.26 73.09 48.58 -30.47 71.93 49.64 -31.35 73.91 49.00 -32.71 73.63 2 0 17.56-999 ?-999 ?-999 ? O1 EDO D 128 mASN.C 49 48.70 -29.09 73.70 49.04 -29.07 74.64 46.56 -28.19 72.74 45.96 -27.46 71.94 48.04 -27.96 73.05 48.80 -27.56 71.78 2 0 14.85-999 ?-999 ?-999 ? O1 EDO D 128 mLYS.C 50 45.96 -29.16 73.42 46.54 -29.63 74.09 43.65 -28.84 74.23 44.01 -28.68 75.40 44.57 -29.48 73.19 44.38 -31.00 73.15 2 0 17.49-999 ?-999 ?-999 ? O1 EDO D 128 mLEU^C 51 42.46 -28.48 73.79 42.31 -28.63 72.82 41.18 -28.94 75.78 41.00 -30.14 75.46 41.47 -27.91 74.70 40.18 -27.58 73.95 3 0 17.61-999 ?-999 ?-999 ? O1 EDO D 128 mTHR^C 52 41.17 -28.50 77.03 41.45 -27.54 77.11 39.86 -28.55 79.08 40.08 -27.34 79.37 40.79 -29.35 78.15 42.05 -29.90 78.93 2 0 19.12-999 ?-999 ?-999 ? O1 EDO D 128 mGLY^C 53 38.81 -29.22 79.54 38.71 -30.14 79.16 36.46 -29.07 80.20 36.21 -30.15 79.69 37.89 -28.66 80.52-999.99-999.99-999.99 1 0 20.82-999 ?-999 ?-999 ? O1 EDO D 128 mGLY^C 54 35.53 -28.19 80.51 35.91 -27.30 80.78 33.42 -27.84 81.66 33.78 -26.72 82.01 34.10 -28.50 80.47-999.99-999.99-999.99 1 0 23.51-999 ?-999 ?-999 ? O1 EDO D 128 mPRO^C 55 32.43 -28.50 82.26 32.26 -29.39 81.85 32.61 -27.53 84.50 33.65 -28.14 84.71 31.68 -27.98 83.39 30.83 -29.18 83.82 3 0 23.05-999 ?-999 ?-999 ? O2 EDO C 128 mILE~C 56 32.22 -26.47 85.21 31.34 -26.09 84.94 33.35 -26.94 87.41 34.35 -26.82 88.13 33.06 -25.94 86.30 32.46 -24.64 86.87 3 0 21.72-999 ?-999 ?-999 ? O2 EDO C 128 mGLN~C 57 32.54 -28.00 87.53 31.76 -28.04 86.90 34.24 -29.58 88.36 34.81 -30.11 89.30 32.83 -29.00 88.54 31.77 -30.12 88.50 2 0 -24.21-999 ?-999 ?-999 ? O2 EDO C 128s mGLY~C 58 34.78 -29.52 87.15 34.20 -29.11 86.46 37.18 -29.20 87.66 38.18 -29.75 88.12 36.14 -30.02 86.91-999.99-999.99-999.99 1 0 24.86-999 ?-999 ?-999 ? O1 EDO D 128 mLEU~C 59 36.92 -27.91 87.82 36.12 -27.59 87.33 37.67 -27.50 90.11 38.70 -27.70 90.76 37.76 -27.06 88.66 37.32 -25.61 88.56 3 0 22.85-999 ?-999 ?-999 ? O1 EDO D 128 mPHE~C 60 36.45 -27.68 90.60 35.73 -27.51 89.92 36.85 -29.44 92.31 37.43 -29.62 93.39 36.19 -28.08 92.00 34.68 -28.14 92.31 3 0 25.70-999 ?-999 ?-999 ? O2 EDO C 128 mASP~C 61 36.81 -30.37 91.36 36.27 -30.10 90.56 39.03 -31.57 91.63 39.64 -32.28 92.41 37.49 -31.67 91.51 37.11 -32.60 90.37 2 0 27.32-999 ?-999 ?-999 ? O1 EDO D 128 mVAL~C 62 39.64 -30.72 90.82 39.03 -30.29 90.16 41.41 -29.85 92.30 42.29 -30.29 93.02 41.09 -30.46 90.93 41.57 -29.50 89.79 3 0 24.39-999 ?-999 ?-999 ? O1 EDO D 128 mILE~C 63 40.65 -28.83 92.68 39.95 -28.58 92.01 40.74 -29.14 95.13 41.59 -29.20 96.02 40.88 -28.15 93.97 39.91 -26.98 94.18 3 0 25.02-999 ?-999 ?-999 ? O1 EDO D 128 mASP~C 64 39.67 -29.92 95.12 39.06 -29.78 94.35 40.35 -32.13 96.19 40.68 -32.65 97.27 39.46 -30.89 96.20 37.99 -31.30 96.25 2 0 28.40-999 ?-999 ?-999 ? O2 EDO C 130 mASN~C 65 40.72 -32.63 95.02 40.51 -32.06 94.23 42.86 -33.89 94.65 43.57 -34.86 94.97 41.37 -33.93 94.95 40.67 -34.83 93.93 2 0 29.05-999 ?-999 ?-999 ? O1 EDO D 128 mVAL~C 66 43.33 -32.81 94.04 42.65 -32.08 93.94 45.45 -31.60 94.36 46.58 -31.83 94.82 44.69 -32.67 93.57 44.69 -32.30 92.08 3 0 26.18-999 ?-999 ?-999 ? O1 EDO D 128 mPHE.C 67 44.84 -30.43 94.54 43.91 -30.39 94.17 45.68 -29.62 96.72 44.98 -30.44 97.27 45.52 -29.32 95.23 44.74 -27.99 95.04 3 0 24.89-999 ?-999 ?-999 ? O1 EDO D 128 mHIS.C 68 46.66 -28.97 97.34 47.27 -28.49 96.70 46.74 -27.50 99.27 47.01 -26.56 98.49 46.83 -28.95 98.79 48.22 -29.47 99.20 3 0 27.15-999 ?-999 ?-999 ? O1 EDO D 128 mPRO.C 69 46.37 -27.30 100.55 46.12 -28.11 101.07 47.71 -25.26 100.85 48.76 -25.89 101.08 46.36 -25.94 101.07 46.08 -26.13 102.57 3 0 25.66-999 ?-999 ?-999 ? O2 EDO C 130 mSER.C 70 47.66 -24.00 100.43 46.74 -23.62 100.42 48.88 -21.94 100.82 48.51 -20.90 100.30 48.84 -23.24 100.03 48.75 -22.96 98.54 2 0 24.23-999 ?-999 ?-999 ? O2 EDO C 130 mPRO.C 71 49.35 -22.01 102.07 49.66 -22.90 102.39 50.18 -19.65 102.28 49.89 -18.50 102.57 49.35 -20.77 102.87 49.97 -21.20 104.21 3 0 23.04-999 ?-999 ?-999 ? O2 EDO C 130 mGLU.C 72 51.20 -19.96 101.47 51.35 -20.94 101.33 51.49 -18.43 99.48 52.12 -17.58 98.87 52.01 -18.90 100.86 53.49 -19.32 100.74 2 0 22.84-999 ?-999 ?-999 ? O2 EDO C 130 mALA.C 73 50.34 -18.94 99.03 49.94 -19.64 99.62 49.42 -16.98 97.81 49.02 -16.48 98.85 49.73 -18.48 97.75 48.48 -19.29 97.39 2 0 20.67-999 ?-999 ?-999 ? O2 EDO C 130 mLYS^C 74 49.65 -16.28 96.70 49.99 -16.84 95.95 48.73 -14.55 95.30 49.22 -14.95 94.26 49.42 -14.83 96.62 50.72 -14.04 96.70 2 0 17.78-999 ?-999 ?-999 ? O2 EDO C 130 mALA^C 75 47.58 -13.88 95.37 47.34 -13.58 96.30 46.69 -12.10 93.99 46.69 -11.33 94.94 46.76 -13.60 94.21 45.38 -14.15 94.42 2 0 15.25-999 ?-999 ?-999 ? O2 EDO C 130 mALA^C 76 46.60 -11.70 92.73 46.69 -12.44 92.06 45.24 -10.27 91.36 45.30 -10.88 90.30 46.39 -10.32 92.34 47.67 -9.73 91.67 2 0 13.31-999 ?-999 ?-999 ? O2 EDO C 130 mILE^C 77 44.20 -9.51 91.70 44.24 -9.16 92.64 43.60 -8.02 89.94 43.42 -6.82 90.28 43.12 -9.21 90.80 41.75 -8.92 91.54 3 0 11.10-999 ?-999 ?-999 ? O2 EDO C 130 mALA^C 78 44.27 -8.38 88.85 44.22 -9.36 88.69 44.07 -6.43 87.29 44.47 -5.29 87.06 45.00 -7.46 87.96 45.71 -8.27 86.89 2 0 13.20-999 ?-999 ?-999 ? O2 EDO C 130 mARG^C 79 42.85 -6.83 86.95 42.63 -7.74 87.29 40.50 -6.50 86.32 40.26 -7.72 86.31 41.93 -6.01 86.15 42.28 -6.05 84.63 2 0 12.44-999 ?-999 ?-999 ? O2 EDO C 130 mILE^C 80 39.56 -5.56 86.48 39.94 -4.67 86.71 37.55 -4.74 85.43 37.68 -3.53 85.73 38.13 -5.83 86.33 37.36 -5.84 87.65 3 0 10.66-999 ?-999 ?-999 ? C1 EDO C 129 mASP^C 81 37.06 -5.18 84.27 37.20 -6.16 84.13 34.88 -4.49 83.52 34.43 -5.64 83.51 36.38 -4.29 83.30 36.60 -4.78 81.88 2 0 8.66-999 ?-999 ?-999 ? C1 EDO C 129 mILE^C 82 34.11 -3.41 83.69 34.59 -2.54 83.59 31.88 -2.72 83.01 32.10 -1.49 82.91 32.67 -3.55 83.99 32.28 -3.11 85.44 3 0 5.30-999 ?-999 ?-999 ? C1 EDO C 129 mVAL^C 83 30.96 -3.38 82.30 30.97 -4.37 82.43 28.63 -3.16 81.64 28.27 -4.28 81.25 30.03 -2.65 81.42 30.43 -2.72 79.93 3 0 3.86-999 ?-999 ?-999 ? O2 EDO C 129 mGLY.C 84 27.85 -2.34 82.33 28.27 -1.45 82.54 26.40 -4.04 83.46 26.89 -4.19 84.59 26.51 -2.70 82.72-999.99-999.99-999.99 1 0 -3.65-999 ?-999 ?-999 ? O2 EDO C 129s mTHR.C 85 25.74 -5.00 82.83 25.42 -4.72 81.92 26.63 -7.35 83.18 26.52 -8.50 83.60 25.51 -6.33 83.41 24.18 -6.95 82.88 2 0 6.04-999 ?-999 ?-999 ? C2 EDO C 128 mALA^C 86 27.64 -6.95 82.42 27.57 -5.99 82.14 30.07 -7.32 82.56 30.30 -6.09 82.66 28.74 -7.84 82.04 28.78 -8.00 80.50 2 0 8.04-999 ?-999 ?-999 ? C2 EDO C 129 mALA^C 87 30.98 -8.25 82.84 30.68 -9.19 82.69 33.32 -8.92 83.01 32.98 -10.13 82.85 32.31 -7.88 83.34 32.31 -7.61 84.86 2 0 8.68-999 ?-999 ?-999 ? C2 EDO C 129 mSER^C 88 34.57 -8.48 82.93 34.67 -7.50 83.04 36.84 -9.09 83.63 37.24 -7.92 83.80 35.68 -9.40 82.69 36.13 -9.35 81.24 2 0 11.87-999 ?-999 ?-999 ? C2 EDO C 129 mALA^C 89 37.38 -10.15 84.21 37.02 -11.03 83.89 39.63 -10.92 84.89 39.52 -11.97 84.24 38.42 -10.04 85.22 37.87 -10.33 86.62 2 0 13.70-999 ?-999 ?-999 ? C1 EDO C 129 mARG^C 90 40.80 -10.43 85.29 40.75 -9.50 85.65 42.56 -11.33 86.66 42.67 -10.34 87.45 42.04 -11.16 85.21 43.10 -10.40 84.42 2 0 13.76-999 ?-999 ?-999 ? O1 EDO D 128 mILE^C 91 42.90 -12.55 86.99 42.67 -13.24 86.30 44.85 -13.61 88.03 44.88 -14.62 87.34 43.55 -12.85 88.26 42.65 -13.62 89.26 3 0 14.64-999 ?-999 ?-999 ? O1 EDO D 128 mASP^C 92 45.94 -13.09 88.59 45.81 -12.18 88.99 47.48 -14.40 90.03 47.28 -13.72 91.03 47.21 -13.80 88.63 48.34 -12.90 88.19 2 0 13.03-999 ?-999 ?-999 ? O1 EDO D 128 mTHR^C 93 47.92 -15.65 90.09 48.02 -16.09 89.20 49.58 -16.99 91.32 49.89 -17.69 90.36 48.21 -16.32 91.36 47.13 -17.36 91.73 2 0 15.41-999 ?-999 ?-999 ? O1 EDO D 128 mASP^C 94 50.41 -16.73 92.34 50.04 -16.04 92.96 51.60 -18.44 93.65 50.91 -18.22 94.63 51.71 -17.38 92.55 52.76 -16.37 93.08 2 0 16.21-999 ?-999 ?-999 ? O1 EDO D 128 mASP^C 95 52.30 -19.57 93.48 52.64 -19.70 92.55 51.29 -21.15 95.13 51.12 -21.22 96.35 52.56 -20.52 94.55 53.36 -19.85 95.67 2 0 18.96-999 ?-999 ?-999 ? O1 EDO D 128 mILE^C 96 50.40 -21.57 94.24 50.63 -21.35 93.29 49.47 -23.75 94.22 49.55 -24.07 93.05 49.21 -22.28 94.61 47.94 -21.63 93.98 3 0 19.93-999 ?-999 ?-999 ? O1 EDO D 128 mSER.C 97 49.66 -24.60 95.22 49.59 -24.18 96.12 51.06 -26.27 93.99 51.01 -27.22 93.21 49.95 -26.03 95.01 48.68 -26.79 94.60 2 0 21.95-999 ?-999 ?-999 ? O1 EDO D 128 mGLY.C 98 52.08 -25.41 94.01 51.97 -24.66 94.66 53.10 -24.94 91.78 54.05 -25.01 90.96 53.24 -25.57 93.15-999.99-999.99-999.99 1 0 20.03-999 ?-999 ?-999 ? O1 EDO D 128 mPHE^C 99 51.95 -24.30 91.52 51.30 -24.31 92.28 51.64 -22.12 90.26 51.45 -21.52 91.34 51.67 -23.66 90.22 50.30 -24.07 89.72 3 0 16.53-999 ?-999 ?-999 ? O1 EDO D 128 mARG^C 100 51.84 -21.50 89.09 52.20 -22.11 88.39 50.53 -20.08 87.72 50.65 -20.84 86.78 51.58 -20.08 88.84 52.84 -19.34 88.38 2 0 13.53-999 ?-999 ?-999 ? O1 EDO D 128 mPHE^C 101 49.47 -19.30 87.88 49.47 -18.79 88.75 48.13 -17.71 86.55 48.34 -16.80 87.37 48.42 -19.18 86.88 47.10 -19.78 87.39 3 0 12.03-999 ?-999 ?-999 ? O1 EDO D 128 mTHR^C 102 47.66 -17.50 85.32 47.92 -18.21 84.67 45.45 -16.88 84.56 45.33 -17.79 83.74 46.85 -16.36 84.97 47.49 -15.51 83.84 2 0 10.20-999 ?-999 ?-999 ? O1 EDO D 128 mASP^C 103 44.42 -16.29 85.16 44.70 -15.55 85.78 42.28 -15.51 84.37 42.51 -14.34 84.75 43.02 -16.67 84.97 42.29 -16.98 86.29 2 0 12.75-999 ?-999 ?-999 ? O1 EDO D 128 mPHE^C 104 41.43 -15.81 83.39 41.50 -16.74 83.04 39.02 -15.27 83.13 38.65 -16.42 82.83 40.48 -14.82 82.92 40.69 -14.53 81.41 3 0 13.45-999 ?-999 ?-999 ? O1 EDO D 128 mPHE^C 105 38.21 -14.36 83.69 38.66 -13.48 83.84 35.87 -13.73 83.26 36.07 -12.53 83.12 36.83 -14.61 84.05 36.59 -14.25 85.51 3 0 16.67-999 ?-999 ?-999 ? C2 EDO C 129 mASN^C 106 34.78 -14.32 82.82 34.83 -15.31 82.88 32.52 -13.73 83.34 32.16 -14.85 83.73 33.62 -13.60 82.31 33.09 -14.19 81.00 2 0 14.53-999 ?-999 ?-999 ? C2 EDO C 129 mLEU^C 107 31.98 -12.60 83.76 32.35 -11.79 83.29 29.72 -11.76 84.30 29.80 -10.82 83.51 30.96 -12.52 84.79 31.46 -11.83 86.06 3 0 11.28-999 ?-999 ?-999 ? O2 EDO C 128 mLEU^C 108 28.57 -12.16 84.82 28.64 -12.98 85.40 26.59 -11.13 85.83 26.71 -11.87 86.82 27.33 -11.44 84.56 26.44 -12.24 83.61 3 0 7.75-999 ?-999 ?-999 ? O2 EDO C 128 mLYS^C 109 25.81 -10.03 85.81 25.78 -9.54 84.94 23.67 -10.16 86.88 22.82 -9.60 86.17 25.09 -9.62 87.00 25.10 -8.13 87.19 2 0 -4.47-999 ?-999 ?-999 ? O2 EDO C 128s mVAL^C 110 23.46 -11.27 87.56 24.21 -11.51 88.18 21.41 -11.87 88.63 21.84 -12.18 89.74 22.26 -12.07 87.39 22.59 -13.56 87.18 3 0 4.33-999 ?-999 ?-999 ? O2 EDO C 128 mGLU.C 111 20.19 -11.40 88.43 19.96 -11.24 87.46 19.97 -10.39 90.67 19.84 -10.74 91.86 19.26 -11.14 89.52 18.60 -12.44 89.98 2 0 4.28-999 ?-999 ?-999 ? O2 EDO C 128 mGLY.C 112 20.71 -9.35 90.31 20.80 -9.24 89.32 22.70 -8.88 91.76 23.35 -8.09 92.46 21.33 -8.46 91.28-999.99-999.99-999.99 1 0 -3.38-999 ?-999 ?-999 ? C1 EDO C 128s mLYS^C 113 23.14 -10.08 91.39 22.54 -10.55 90.74 25.37 -11.12 90.79 25.01 -11.91 89.92 24.38 -10.66 91.90 24.06 -11.85 92.80 2 0 6.39-999 ?-999 ?-999 ? O2 EDO C 128 mTRP^C 114 26.63 -10.68 90.91 26.78 -10.06 91.67 28.01 -12.56 90.15 28.09 -13.09 91.27 27.68 -11.10 89.99 28.93 -10.25 90.16 3 0 7.92-999 ?-999 ?-999 ? O2 EDO C 128 mTHR^C 115 28.15 -13.21 89.02 28.06 -12.62 88.22 29.34 -14.94 87.79 29.17 -14.37 86.71 28.43 -14.65 88.96 27.09 -15.50 88.85 2 0 10.19-999 ?-999 ?-999 ? O2 EDO C 128 mVAL^C 116 30.26 -15.88 87.99 30.29 -16.24 88.92 30.45 -17.34 86.00 29.92 -18.34 86.48 31.14 -16.32 86.93 32.40 -16.99 87.51 3 0 13.20-999 ?-999 ?-999 ? O2 EDO C 128 mVAL^C 117 30.49 -17.10 84.69 30.89 -16.22 84.42 31.11 -18.78 82.95 30.87 -19.80 82.31 29.99 -18.09 83.74 28.89 -17.51 82.80 3 0 14.03-999 ?-999 ?-999 ? O2 EDO C 128 mSER^C 118 32.32 -18.23 82.98 32.39 -17.39 83.52 34.75 -18.41 82.92 35.00 -17.21 83.17 33.43 -18.84 82.28 33.40 -18.47 80.77 2 0 17.29-999 ?-999 ?-999 ? O2 EDO C 128 mLYS^C 119 35.58 -19.41 83.23 35.14 -20.31 83.21 37.87 -19.94 82.56 37.63 -21.13 82.20 36.99 -19.20 83.57 37.30 -19.75 84.97 2 0 17.59-999 ?-999 ?-999 ? O1 EDO D 128 mILE^C 120 38.87 -19.23 82.10 38.78 -18.24 82.26 41.29 -19.52 82.11 41.35 -18.58 82.92 40.00 -19.85 81.41 40.08 -19.46 79.88 3 0 14.40-999 ?-999 ?-999 ? O1 EDO D 128 mTYR^C 121 42.35 -20.23 81.75 42.20 -20.86 80.99 44.78 -20.45 81.57 44.66 -21.21 80.64 43.60 -20.08 82.45 43.60 -20.90 83.75 3 0 12.04-999 ?-999 ?-999 ? O1 EDO D 128 mHIS^C 122 45.92 -19.86 81.92 45.78 -19.11 82.56 48.08 -20.67 82.63 48.16 -19.93 83.61 47.23 -20.27 81.42 47.94 -19.14 80.64 3 0 9.25-999 ?-999 ?-999 ? O1 EDO D 128 mTHR^C 123 48.71 -21.84 82.53 48.50 -22.33 81.68 51.02 -21.93 83.14 51.49 -22.26 82.04 49.62 -22.34 83.56 49.56 -23.85 83.69 2 0 11.00-999 ?-999 ?-999 ? O1 EDO D 128 mHIS.C 124 51.67 -21.16 83.98 51.16 -20.93 84.81 54.05 -21.80 84.04 53.76 -22.69 84.83 53.02 -20.71 83.71 53.33 -19.48 84.55 3 0 9.60-999 ?-999 ?-999 ? O1 EDO D 128 mPRO.C 125 55.27 -21.71 83.46 55.38 -20.97 82.80 56.70 -22.64 85.29 56.61 -21.59 85.92 56.35 -22.67 83.81 57.55 -22.22 82.95 3 0 11.75-999 ?-999 ?-999 ? O1 EDO D 128 mSER.C 126 57.08 -23.81 85.84 57.19 -24.54 85.17 58.56 -23.22 87.76 58.44 -22.30 88.56 57.32 -23.98 87.29 57.46 -25.46 87.65 2 0 15.24-999 ?-999 ?-999 ? O1 EDO D 128 mASN.D 3 58.39 -17.86 72.21 58.05 -18.08 73.13 57.94 -16.73 69.94 58.22 -16.55 68.75 58.91 -17.54 70.85 59.39 -18.81 70.11 2 0 7.65-999 ?-999 ?-999 ? O2 EDO D 128 mTHR.D 4 56.81 -16.28 70.48 56.61 -16.65 71.39 55.84 -14.04 70.54 55.92 -14.03 71.78 55.94 -15.33 69.76 54.54 -15.89 69.53 2 0 -5.07-999 ?-999 ?-999 ? O2 EDO D 128s mTHR~D 5 55.68 -12.93 69.83 55.66 -13.05 68.84 54.07 -11.31 70.73 53.14 -11.95 70.18 55.55 -11.66 70.48 56.17 -10.53 69.64 2 0 -4.31-999 ?-999 ?-999 ? O2 EDO D 128s mTYR~D 6 53.86 -10.27 71.51 54.70 -9.85 71.87 51.84 -9.34 70.52 50.66 -9.62 70.31 52.54 -9.80 71.80 52.64 -8.64 72.78 3 0 4.04-999 ?-999 ?-999 ? O2 EDO D 128 mVAL~D 7 52.59 -8.63 69.68 53.52 -8.48 70.02 51.63 -9.27 67.45 50.51 -9.26 66.93 52.08 -8.11 68.37 53.07 -7.19 67.68 3 0 7.41-999 ?-999 ?-999 ? O2 EDO D 128 mGLN~D 8 52.46 -10.30 67.36 53.32 -10.17 67.84 50.83 -12.19 67.07 49.95 -12.52 66.26 52.12 -11.51 66.60 53.30 -12.48 66.68 2 0 7.13-999 ?-999 ?-999 ? O2 EDO D 128 mGLU~D 9 50.68 -12.39 68.38 51.46 -12.12 68.95 48.28 -12.07 68.76 47.19 -12.54 68.41 49.46 -12.98 68.91 49.60 -13.42 70.38 2 0 5.71-999 ?-999 ?-999 ? O2 EDO D 128 mTYR~D 10 48.47 -10.78 69.00 49.39 -10.54 69.31 46.83 -9.94 67.40 45.63 -10.07 67.24 47.43 -9.82 68.81 47.95 -8.40 69.02 3 0 8.06-999 ?-999 ?-999 ? O2 EDO D 128 mHIS~D 11 47.68 -9.91 66.38 48.64 -9.85 66.63 46.48 -11.31 64.67 45.44 -11.32 63.99 47.18 -9.98 65.00 48.27 -9.56 64.03 3 0 10.77-999 ?-999 ?-999 ? O2 EDO D 128 mALA~D 12 46.97 -12.40 65.25 47.81 -12.24 65.77 44.90 -13.66 65.71 43.93 -14.10 65.08 46.31 -13.72 65.11 47.15 -14.77 65.78 2 0 10.62-999 ?-999 ?-999 ? O2 EDO D 128 mILE~D 13 44.79 -13.11 66.92 45.65 -12.79 67.32 42.54 -12.06 66.84 41.37 -12.43 66.68 43.51 -12.98 67.59 43.67 -12.52 69.05 3 0 11.10-999 ?-999 ?-999 ? O2 EDO D 128 mVAL~D 14 43.03 -10.92 66.33 44.00 -10.76 66.52 41.59 -10.66 64.29 40.44 -10.41 63.94 42.17 -10.01 65.55 42.90 -8.71 65.21 3 0 8.15-999 ?-999 ?-999 ? O2 EDO D 129 mGLU~D 15 42.39 -11.49 63.62 43.33 -11.53 63.97 40.70 -13.13 62.85 39.74 -13.24 62.09 41.94 -12.27 62.46 43.10 -13.11 61.89 2 0 7.86-999 ?-999 ?-999 ? O2 EDO D 129 mVAL~D 16 40.74 -13.72 64.03 41.59 -13.55 64.54 38.44 -13.66 64.89 37.31 -13.91 64.45 39.65 -14.55 64.54 40.09 -15.36 65.77 3 0 9.17-999 ?-999 ?-999 ? O2 EDO D 129 mLEU~D 17 38.69 -12.60 65.63 39.65 -12.46 65.85 36.96 -10.93 64.87 35.73 -10.67 64.86 37.59 -11.71 66.05 38.04 -10.77 67.15 3 0 7.37-999 ?-999 ?-999 ? O2 EDO D 129 mSER~D 18 37.77 -10.63 63.85 38.73 -10.82 64.03 36.12 -10.87 61.98 35.17 -10.30 61.47 37.27 -10.06 62.59 38.41 -9.97 61.56 2 0 -3.84-999 ?-999 ?-999 ? O2 EDO D 129s mLYS~D 19 36.22 -12.18 62.00 37.08 -12.51 62.40 33.87 -12.87 62.26 32.78 -12.89 61.68 35.18 -13.06 61.50 35.64 -14.50 61.62 2 0 6.10-999 ?-999 ?-999 ? C2 EDO D 129 mTYR~D 20 33.99 -12.67 63.57 34.92 -12.72 63.92 32.17 -11.09 64.04 30.95 -11.03 63.85 32.84 -12.41 64.41 33.24 -12.44 65.92 3 0 6.89-999 ?-999 ?-999 ? C2 EDO D 129 mASN~D 21 32.99 -10.03 63.90 33.95 -10.23 64.07 31.88 -8.73 62.10 30.82 -8.20 61.88 32.46 -8.71 63.53 33.50 -7.61 63.66 2 0 -4.17-999 ?-999 ?-999 ? C2 EDO D 129s mGLU~D 22 32.56 -9.41 61.19 33.42 -9.79 61.54 30.76 -10.38 59.70 29.82 -9.93 59.05 32.08 -9.57 59.81 33.18 -10.20 58.95 2 0 -3.53-999 ?-999 ?-999 ? O1 EDO D 129s mGLY~D 23 30.69 -11.53 60.37 31.53 -11.75 60.86 28.29 -11.65 60.99 27.16 -11.70 60.49 29.47 -12.40 60.38-999.99-999.99-999.99 1 0 7.14-999 ?-999 ?-999 ? O1 EDO D 129 mGLY~D 24 28.59 -10.86 62.01 29.54 -10.89 62.30 27.05 -8.95 61.69 25.85 -8.85 61.51 27.58 -10.02 62.64-999.99-999.99-999.99 1 0 7.08-999 ?-999 ?-999 ? O1 EDO D 129 mLYS~D 25 27.94 -8.17 61.08 28.89 -8.39 61.30 26.79 -7.56 58.93 25.83 -6.91 58.50 27.55 -7.08 60.19 28.79 -6.28 59.77 2 0 5.50-999 ?-999 ?-999 ? O1 EDO D 129 mLYS~D 26 27.23 -8.68 58.36 28.03 -9.08 58.81 25.39 -10.15 57.56 24.70 -10.66 56.68 26.59 -9.26 57.19 27.61 -10.07 56.37 2 0 7.67-999 ?-999 ?-999 ? O1 EDO D 129 mALA.D 27 25.14 -10.31 58.86 25.75 -9.78 59.44 24.22 -12.58 58.77 23.26 -13.09 58.19 24.09 -11.19 59.39 22.71 -10.61 59.09 2 0 10.22-999 ?-999 ?-999 ? O1 EDO D 129 mASP~D 28 25.42 -13.16 58.85 26.08 -12.63 59.37 26.57 -15.27 59.21 27.77 -15.01 59.36 25.73 -14.46 58.22 26.52 -14.26 56.91 2 0 11.16-999 ?-999 ?-999 ? O1 EDO D 129 mSER~D 29 25.96 -16.25 59.86 25.01 -16.42 59.58 27.75 -17.93 60.33 28.62 -18.33 61.08 26.66 -17.01 60.90 25.69 -17.81 61.76 2 0 12.56-999 ?-999 ?-999 ? O1 EDO D 129 mTHR~D 30 27.72 -18.22 59.03 26.95 -17.82 58.53 30.12 -18.36 58.45 31.17 -18.99 58.54 28.76 -19.07 58.42 28.37 -19.57 56.99 2 0 13.62-999 ?-999 ?-999 ? C1 EDO D 129 mILE~D 31 30.10 -17.03 58.44 29.18 -16.64 58.42 31.97 -16.32 59.85 33.20 -16.43 59.97 31.33 -16.25 58.45 31.07 -14.78 58.03 3 0 10.09-999 ?-999 ?-999 ? C1 EDO D 129 mMETD 32 31.14 -16.24 60.89 30.17 -16.17 60.62 31.91 -17.58 62.87 32.72 -17.68 63.79 31.60 -16.25 62.28 30.67 -15.47 63.21 2 0 10.00-999 ?-999 ?-999 ? C2 EDO D 129 mARG~D 33 31.23 -18.63 62.38 30.65 -18.43 61.59 32.82 -20.44 63.24 33.13 -20.94 64.35 31.35 -19.95 62.97 30.56 -20.94 62.09 2 0 13.65-999 ?-999 ?-999 ? C2 EDO D 129 mPRO.D 34 33.74 -20.25 62.29 33.42 -19.82 61.44 35.81 -20.01 63.76 36.83 -20.50 64.23 35.14 -20.67 62.55 35.87 -20.27 61.26 3 0 13.78-999 ?-999 ?-999 ? C2 EDO D 129 mALA.D 35 35.27 -18.88 64.24 34.44 -18.57 63.77 35.62 -18.87 66.72 36.31 -18.57 67.67 35.87 -18.18 65.36 35.37 -16.73 65.43 2 0 12.10-999 ?-999 ?-999 ? C2 EDO D 129 mPHE^D 36 34.65 -19.76 66.78 34.26 -19.97 65.88 34.49 -21.83 68.09 34.26 -22.58 67.13 34.19 -20.37 68.03 32.68 -20.18 68.17 3 0 15.22-999 ?-999 ?-999 ? C2 EDO D 129 mSER^D 37 34.96 -22.26 69.26 35.23 -21.52 69.88 33.69 -24.27 69.52 32.71 -23.62 69.85 35.07 -23.66 69.59 35.59 -23.83 71.02 2 0 18.83-999 ?-999 ?-999 ? C2 EDO D 129 mSER^D 38 33.63 -25.56 69.21 34.51 -25.96 68.94 31.72 -26.32 70.67 30.50 -26.47 70.81 32.36 -26.29 69.26 32.58 -27.70 68.75 2 0 21.24-999 ?-999 ?-999 ? C2 EDO D 129 mGLN^D 39 32.56 -26.22 71.70 33.52 -26.19 71.42 31.93 -24.73 73.63 31.73 -24.54 74.84 32.12 -26.16 73.09 33.12 -26.92 73.97 2 0 22.95-999 ?-999 ?-999 ? C2 EDO D 129 mALA^D 40 31.96 -23.72 72.76 32.13 -23.99 71.81 30.31 -22.10 73.73 29.34 -22.74 73.31 31.75 -22.34 73.23 32.14 -21.34 72.18 2 0 20.03-999 ?-999 ?-999 ? C2 EDO D 129 mTHR^D 41 30.22 -21.18 74.68 31.11 -20.84 74.98 28.80 -19.20 75.04 29.77 -18.43 74.87 28.98 -20.70 75.23 28.80 -21.07 76.75 2 0 19.27-999 ?-999 ?-999 ? O2 EDO C 128 mILE^D 42 27.55 -18.78 75.05 26.88 -19.52 75.10 26.16 -17.15 76.10 25.22 -17.96 76.25 27.18 -17.37 75.00 26.56 -16.96 73.62 3 0 16.66-999 ?-999 ?-999 ? O2 EDO C 128 mPHE^D 43 26.36 -16.10 76.89 27.21 -15.61 76.71 25.33 -14.23 78.01 26.32 -13.51 77.82 25.41 -15.72 77.91 25.81 -16.27 79.29 3 0 12.94-999 ?-999 ?-999 ? O2 EDO C 128 mGLY^D 44 24.13 -13.79 78.34 23.43 -14.50 78.25 22.71 -12.52 79.81 22.38 -13.59 80.30 23.82 -12.44 78.77-999.99-999.99-999.99 1 0 10.01-999 ?-999 ?-999 ? O2 EDO C 128 mVAL.D 45 22.17 -11.38 80.20 22.62 -10.56 79.84 19.85 -10.68 80.42 20.01 -9.64 79.79 21.02 -11.37 81.11 21.33 -10.72 82.46 3 0 7.03-999 ?-999 ?-999 ? O2 EDO C 128 mASP.D 46 18.68 -11.27 80.57 18.69 -12.02 81.23 16.88 -9.61 80.49 17.43 -9.12 81.47 17.49 -10.83 79.82 16.49 -11.98 79.61 2 0 8.69-999 ?-999 ?-999 ? O2 EDO C 128 mVAL.D 47 15.73 -9.14 79.99 15.37 -9.66 79.21 14.63 -8.14 82.05 14.46 -7.16 82.76 15.07 -7.95 80.58 13.85 -7.49 79.72 3 0 8.89-999 ?-999 ?-999 ? O2 EDO C 128 mASP.D 48 14.47 -9.40 82.48 14.61 -10.08 81.77 15.36 -10.01 84.73 15.26 -10.59 85.81 14.12 -9.74 83.87 13.23 -10.98 83.90 2 0 7.83-999 ?-999 ?-999 ? O2 EDO C 128 mASN.D 49 16.52 -9.60 84.22 16.44 -9.12 83.35 18.16 -11.29 85.12 19.02 -11.59 85.96 17.80 -9.82 84.90 17.85 -9.03 86.21 2 0 -4.36-999 ?-999 ?-999 ? O2 EDO C 128s mLYS.D 50 17.57 -12.19 84.34 16.90 -11.80 83.70 18.92 -14.06 83.38 18.99 -13.54 82.27 17.88 -13.61 84.42 16.61 -14.45 84.28 2 0 7.05-999 ?-999 ?-999 ? O2 EDO C 128 mLEU^D 51 19.73 -15.05 83.76 19.60 -15.36 84.70 20.05 -16.13 81.58 19.02 -16.82 81.64 20.71 -15.60 82.85 21.52 -16.70 83.54 3 0 8.84-999 ?-999 ?-999 ? O2 EDO C 128 mTHR^D 52 20.60 -15.76 80.43 21.39 -15.14 80.51 21.17 -16.65 78.22 22.15 -15.96 78.08 20.07 -16.24 79.17 19.10 -15.25 78.53 2 0 11.61-999 ?-999 ?-999 ? O2 EDO C 128 mGLY^D 53 21.02 -17.82 77.61 20.22 -18.35 77.89 22.32 -19.73 76.76 21.46 -20.52 77.16 21.99 -18.27 76.63-999.99-999.99-999.99 1 0 14.85-999 ?-999 ?-999 ? O2 EDO C 128 mGLY^D 54 23.55 -20.11 76.43 24.19 -19.36 76.26 24.85 -21.80 75.21 25.78 -21.05 75.01 23.89 -21.53 76.35-999.99-999.99-999.99 1 0 17.66-999 ?-999 ?-999 ? O2 EDO C 128 mPRO^D 55 24.61 -22.88 74.44 23.79 -23.42 74.66 25.58 -22.13 72.34 24.56 -21.47 72.07 25.54 -23.21 73.38 24.95 -24.49 72.77 3 0 21.13-999 ?-999 ?-999 ? O2 EDO C 128 mILE~D 56 26.76 -21.98 71.76 27.45 -22.64 72.05 26.10 -21.08 69.53 25.85 -20.09 68.84 27.02 -20.93 70.78 28.55 -20.84 70.45 3 0 18.95-999 ?-999 ?-999 ? C2 EDO D 129 mGLN~D 57 25.53 -22.27 69.26 25.81 -23.03 69.84 23.42 -21.39 68.32 22.88 -20.92 67.31 24.58 -22.39 68.18 23.98 -23.79 68.10 2 0 19.96-999 ?-999 ?-999 ? O1 EDO D 129 mGLY~D 58 23.04 -21.09 69.56 23.50 -21.64 70.26 22.37 -18.67 69.32 21.47 -17.97 68.87 22.05 -20.05 69.86-999.99-999.99-999.99 1 0 20.17-999 ?-999 ?-999 ? O1 EDO D 129 mLEU~D 59 23.65 -18.28 69.39 24.22 -18.89 69.95 23.93 -17.13 67.22 23.40 -16.16 66.63 24.17 -17.09 68.72 25.66 -16.91 68.99 3 0 16.45-999 ?-999 ?-999 ? O1 EDO D 129 mPHE~D 60 24.26 -18.25 66.60 24.57 -18.99 67.20 22.73 -18.28 64.67 22.46 -17.74 63.59 24.17 -18.38 65.15 24.81 -19.68 64.68 3 0 15.86-999 ?-999 ?-999 ? O1 EDO D 129 mASP~D 61 21.81 -18.83 65.47 22.21 -19.32 66.24 19.85 -17.27 65.18 19.06 -16.91 64.29 20.36 -18.71 65.23 19.59 -19.50 66.30 2 0 18.50-999 ?-999 ?-999 ? O1 EDO D 129 mVAL~D 62 20.26 -16.47 66.16 20.83 -16.92 66.84 20.49 -14.28 65.03 19.81 -13.44 64.43 19.90 -15.06 66.21 20.35 -14.42 67.56 3 0 16.94-999 ?-999 ?-999 ? O1 EDO D 129 mILE~D 63 21.74 -14.56 64.69 22.18 -15.24 65.28 21.66 -14.21 62.24 21.48 -13.31 61.42 22.40 -13.92 63.55 23.85 -14.37 63.42 3 0 13.55-999 ?-999 ?-999 ? O1 EDO D 129 mASP~D 64 21.22 -15.45 62.06 21.37 -16.07 62.83 19.06 -15.49 60.74 18.54 -15.15 59.66 20.56 -15.82 60.81 20.80 -17.31 60.52 2 0 15.73-999 ?-999 ?-999 ? O1 EDO D 129 mASN~D 65 18.39 -15.57 61.88 18.97 -15.69 62.68 16.38 -14.15 62.45 15.20 -13.85 62.25 16.93 -15.48 61.93 16.38 -16.60 62.82 2 0 18.64-999 ?-999 ?-999 ? O1 EDO D 129 mVAL~D 66 17.21 -13.38 63.16 18.12 -13.76 63.29 17.49 -10.92 63.01 16.86 -9.95 62.60 16.77 -12.09 63.70 16.94 -12.01 65.24 3 0 17.61-999 ?-999 ?-999 ? O1 EDO D 129 mPHE.D 67 18.81 -11.02 62.90 19.19 -11.90 63.21 19.46 -9.77 60.86 19.18 -10.74 60.14 19.61 -9.93 62.38 21.09 -10.14 62.74 3 0 14.06-999 ?-999 ?-999 ? O1 EDO D 129 mHIS.D 68 19.63 -8.52 60.41 19.74 -7.86 61.15 21.02 -7.53 58.72 21.67 -7.04 59.64 19.66 -8.15 58.99 18.55 -7.16 58.63 3 0 13.50-999 ?-999 ?-999 ? O1 EDO D 129 mPRO.D 69 21.48 -7.56 57.45 20.91 -8.05 56.78 22.69 -5.42 57.57 21.69 -4.73 57.31 22.75 -6.90 57.15 22.88 -7.07 55.63 3 0 10.67-999 ?-999 ?-999 ? O1 EDO D 129 mSER.D 70 23.76 -4.95 58.22 24.53 -5.59 58.22 24.97 -2.86 58.33 26.08 -2.89 58.91 23.80 -3.64 58.87 23.92 -3.79 60.38 2 0 9.60-999 ?-999 ?-999 ? O1 EDO D 129 mPRO.D 71 24.76 -2.18 57.20 23.84 -2.22 56.82 26.47 -0.38 57.58 27.65 -0.14 57.54 25.89 -1.44 56.63 25.32 -0.82 55.33 3 0 9.20-999 ?-999 ?-999 ? O1 EDO D 129 mGLU.D 72 25.63 0.21 58.44 24.68 -0.12 58.37 26.97 0.69 60.55 27.67 1.49 61.18 26.09 1.24 59.39 24.87 2.02 59.96 2 0 10.14-999 ?-999 ?-999 ? O1 EDO D 129 mALA.D 73 26.95 -0.63 60.80 26.44 -1.15 60.11 29.08 -0.93 62.10 29.86 -1.08 61.15 27.61 -1.25 61.97 27.45 -2.79 61.97 2 0 7.50-999 ?-999 ?-999 ? O1 EDO D 129 mLYS^D 74 29.48 -0.52 63.30 28.74 -0.45 63.98 31.29 -0.91 64.84 30.65 -0.77 65.87 30.88 -0.20 63.57 31.14 1.32 63.61 2 0 7.20-999 ?-999 ?-999 ? O1 EDO D 129 mALA^D 75 32.34 -1.72 64.73 32.69 -1.78 63.80 34.28 -1.86 66.25 35.03 -1.39 65.38 32.92 -2.44 65.86 33.05 -3.94 65.52 2 0 6.85-999 ?-999 ?-999 ? O1 EDO D 129 mALA^D 76 34.57 -1.84 67.55 33.78 -2.07 68.13 36.40 -2.68 68.98 35.76 -3.04 69.97 35.90 -1.52 68.10 35.89 -0.19 68.88 2 0 9.16-999 ?-999 ?-999 ? C2 EDO D 129 mILE^D 77 37.53 -3.27 68.61 37.84 -3.06 67.68 39.00 -3.33 70.56 40.14 -2.89 70.38 38.25 -4.16 69.51 39.17 -5.15 68.76 3 0 9.49-999 ?-999 ?-999 ? O2 EDO D 129 mALA^D 78 38.26 -3.05 71.65 37.38 -3.51 71.63 39.96 -2.65 73.48 40.76 -1.84 73.89 38.67 -2.18 72.75 37.50 -2.07 73.78 2 0 13.23-999 ?-999 ?-999 ? O2 EDO D 129 mARG^D 79 40.12 -3.96 73.65 39.45 -4.52 73.16 41.38 -5.97 74.08 40.39 -6.71 73.86 41.19 -4.50 74.47 40.88 -4.41 75.99 2 0 13.98-999 ?-999 ?-999 ? C1 EDO D 128 mILE^D 80 42.65 -6.37 74.01 43.30 -5.61 73.99 44.18 -7.99 74.95 45.24 -7.37 74.80 43.03 -7.81 73.96 43.50 -8.31 72.58 3 0 10.60-999 ?-999 ?-999 ? C1 EDO D 128 mASP^D 81 43.90 -8.72 76.04 42.94 -8.98 76.09 45.38 -10.48 76.67 44.57 -11.36 76.55 44.89 -9.10 77.05 44.22 -9.33 78.39 2 0 8.35-999 ?-999 ?-999 ? C1 EDO D 128 mILE^D 82 46.69 -10.69 76.55 47.25 -9.89 76.78 48.29 -12.47 77.08 49.27 -11.75 77.36 47.23 -11.98 76.12 47.89 -11.93 74.70 3 0 -4.88-999 ?-999 ?-999 ? C1 EDO D 128s mVAL^D 83 48.07 -13.67 77.61 47.19 -14.07 77.34 49.19 -15.80 78.11 48.34 -16.65 78.36 49.02 -14.34 78.51 48.64 -14.22 80.00 3 0 3.84-999 ?-999 ?-999 ? O1 EDO D 128 mGLY.D 84 50.31 -16.09 77.47 50.94 -15.33 77.38 49.45 -17.95 76.04 49.22 -17.39 74.97 50.55 -17.45 76.96-999.99-999.99-999.99 1 0 -3.73-999 ?-999 ?-999 ? O1 EDO D 128s mTHR.D 85 48.77 -19.02 76.46 49.01 -19.30 77.39 46.36 -19.19 75.88 45.39 -19.73 75.34 47.77 -19.73 75.66 47.79 -21.27 76.05 2 0 7.25-999 ?-999 ?-999 ? O1 EDO D 128 mALA^D 86 46.25 -18.16 76.73 47.13 -17.83 77.06 44.88 -16.10 76.78 45.87 -15.36 76.86 44.97 -17.58 77.14 44.78 -17.76 78.70 2 0 8.14-999 ?-999 ?-999 ? C1 EDO D 128 mALA^D 87 43.69 -15.64 76.44 42.96 -16.32 76.44 42.08 -13.85 76.42 41.15 -14.68 76.39 43.49 -14.25 76.10 43.77 -14.01 74.58 2 0 8.39-999 ?-999 ?-999 ? C1 EDO D 128 mSER^D 88 41.91 -12.55 76.68 42.76 -12.03 76.66 40.42 -10.69 76.12 41.24 -9.78 76.18 40.62 -11.94 76.96 40.52 -11.57 78.44 2 0 11.41-999 ?-999 ?-999 ? C1 EDO D 128 mALA^D 89 39.30 -10.61 75.39 38.68 -11.39 75.52 37.71 -8.82 74.85 36.77 -9.50 75.32 39.03 -9.48 74.49 39.06 -9.92 73.01 2 0 13.46-999 ?-999 ?-999 ? C1 EDO D 128 mARG^D 90 37.67 -7.52 74.59 38.56 -7.14 74.34 36.21 -6.11 73.26 37.11 -5.47 72.67 36.47 -6.70 74.66 36.67 -5.55 75.62 2 0 13.75-999 ?-999 ?-999 ? O2 EDO C 129 mILE^D 91 34.98 -6.24 72.79 34.38 -6.79 73.37 33.27 -4.84 71.76 32.29 -5.33 72.35 34.55 -5.65 71.53 34.26 -6.72 70.42 3 0 10.83-999 ?-999 ?-999 ? C2 EDO D 129 mASP^D 92 33.28 -3.59 71.30 34.15 -3.27 70.92 31.58 -2.56 69.93 32.36 -2.25 69.02 32.10 -2.77 71.36 32.40 -1.43 72.01 2 0 11.76-999 ?-999 ?-999 ? C2 EDO D 129 mTHR^D 93 30.27 -2.71 69.76 29.77 -2.93 70.60 28.42 -1.64 68.49 27.55 -1.80 69.35 29.63 -2.57 68.43 29.19 -3.92 67.86 2 0 9.65-999 ?-999 ?-999 ? O1 EDO D 129 mASP^D 94 28.39 -0.66 67.57 29.19 -0.64 66.98 26.47 -0.12 66.20 27.04 -0.56 65.19 27.30 0.29 67.43 27.84 1.72 67.20 2 0 11.29-999 ?-999 ?-999 ? O1 EDO D 129 mASP^D 95 25.15 0.06 66.28 24.82 0.17 67.22 24.33 -1.25 64.31 24.49 -1.25 63.08 24.29 0.07 65.09 24.64 1.25 64.16 2 0 11.79-999 ?-999 ?-999 ? O1 EDO D 129 mILE^D 96 24.19 -2.35 65.05 24.12 -2.17 66.03 22.73 -4.25 64.68 22.28 -4.50 65.81 24.16 -3.70 64.48 25.29 -4.61 65.06 3 0 10.14-999 ?-999 ?-999 ? O1 EDO D 129 mSER.D 97 22.01 -4.36 63.56 22.53 -4.16 62.73 19.82 -4.00 64.64 19.05 -4.61 65.38 20.60 -4.75 63.55 20.48 -6.27 63.72 2 0 12.91-999 ?-999 ?-999 ? O1 EDO D 129 mGLY.D 98 20.06 -2.69 64.76 20.74 -2.34 64.12 19.94 -1.79 67.15 19.47 -0.99 67.96 19.38 -1.86 65.74-999.99-999.99-999.99 1 0 15.32-999 ?-999 ?-999 ? O1 EDO D 129 mPHE^D 99 20.97 -2.59 67.44 21.33 -3.08 66.65 22.88 -2.11 68.97 23.60 -1.89 67.99 21.51 -2.74 68.79 21.68 -4.22 69.09 3 0 14.77-999 ?-999 ?-999 ? O1 EDO D 129 mARG^D 100 23.23 -1.82 70.23 22.47 -1.90 70.88 24.98 -2.44 71.72 24.23 -2.63 72.69 24.58 -1.43 70.65 24.59 0.01 71.18 2 0 13.46-999 ?-999 ?-999 ? O2 EDO C 129 mPHE^D 101 26.11 -3.11 71.53 26.58 -2.84 70.69 28.02 -3.82 72.97 28.80 -3.15 72.28 26.63 -4.14 72.46 26.78 -5.48 71.76 3 0 11.95-999 ?-999 ?-999 ? O2 EDO C 129 mTHR^D 102 28.31 -4.34 74.16 27.52 -4.52 74.74 29.78 -6.12 74.87 28.98 -6.71 75.62 29.68 -4.60 74.58 30.09 -3.78 75.83 2 0 10.15-999 ?-999 ?-999 ? O2 EDO C 129 mASP^D 103 30.75 -6.76 74.21 31.28 -6.13 73.63 32.37 -8.42 75.00 33.33 -7.64 74.80 31.05 -8.19 74.30 31.21 -8.80 72.90 2 0 12.69-999 ?-999 ?-999 ? O2 EDO C 129 mPHE^D 104 32.42 -9.48 75.83 31.54 -9.93 75.99 33.90 -11.40 76.00 33.00 -12.26 76.03 33.66 -9.95 76.44 33.62 -9.85 77.96 3 0 13.41-999 ?-999 ?-999 ? O2 EDO C 129 mPHE^D 105 35.10 -11.64 75.51 35.71 -10.85 75.53 36.63 -13.56 75.82 37.63 -12.91 76.07 35.49 -12.94 75.01 36.01 -12.80 73.57 3 0 15.40-999 ?-999 ?-999 ? C2 EDO D 129 mASN^D 106 36.49 -14.84 76.13 35.55 -15.17 76.05 38.08 -16.52 75.40 37.27 -17.24 74.83 37.61 -15.67 76.55 37.25 -16.60 77.74 2 0 14.42-999 ?-999 ?-999 ? C1 EDO D 128 mLEU^D 107 39.38 -16.47 75.08 39.90 -15.84 75.66 41.15 -18.06 74.53 41.88 -17.63 75.43 39.98 -17.25 74.01 40.50 -16.34 72.86 3 0 12.52-999 ?-999 ?-999 ? C1 EDO D 128 mLEU^D 108 41.38 -19.17 73.86 40.70 -19.31 73.14 43.16 -20.42 72.83 42.53 -20.47 71.79 42.47 -20.09 74.13 42.01 -21.38 74.80 3 0 11.53-999 ?-999 ?-999 ? C1 EDO D 128 mLYS^D 109 44.47 -20.60 72.90 44.87 -20.47 73.81 45.36 -22.49 71.66 46.21 -23.09 72.36 45.24 -20.97 71.70 46.60 -20.30 71.75 2 0 10.68-999 ?-999 ?-999 ? C1 EDO D 128 mVAL^D 110 44.47 -23.09 70.88 43.93 -22.44 70.33 44.95 -25.03 69.53 44.58 -24.61 68.43 44.29 -24.52 70.80 42.78 -24.83 70.84 3 0 14.17-999 ?-999 ?-999 ? C1 EDO D 128 mGLU.D 111 45.95 -25.91 69.69 46.14 -26.14 70.64 47.17 -25.41 67.61 47.04 -25.56 66.40 46.68 -26.47 68.59 45.84 -27.57 67.90 2 0 15.21-999 ?-999 ?-999 ? O2 EDO D 128 mGLY.D 112 47.72 -24.32 68.16 47.70 -24.29 69.16 47.37 -22.19 66.87 47.84 -21.22 66.28 48.31 -23.27 67.36-999.99-999.99-999.99 1 0 12.41-999 ?-999 ?-999 ? O2 EDO D 128 mLYS^D 113 46.07 -22.36 67.10 45.86 -23.17 67.65 44.13 -20.95 67.72 43.53 -21.74 68.47 45.03 -21.45 66.61 44.18 -22.16 65.56 2 0 13.13-999 ?-999 ?-999 ? O2 EDO D 128 mTRP^D 114 43.95 -19.64 67.77 44.46 -19.12 67.08 41.64 -19.33 68.47 41.20 -19.32 67.31 43.10 -19.02 68.75 43.33 -17.51 68.81 3 0 12.22-999 ?-999 ?-999 ? O2 EDO D 128 mTHR^D 115 40.91 -19.60 69.54 41.42 -19.51 70.40 38.70 -19.37 70.65 39.22 -19.34 71.77 39.48 -19.97 69.47 39.27 -21.52 69.37 2 0 15.21-999 ?-999 ?-999 ? C1 EDO D 128 mVAL^D 116 37.48 -18.87 70.41 37.24 -18.86 69.44 35.92 -19.57 72.17 35.28 -20.39 71.50 36.59 -18.39 71.48 35.49 -17.48 70.94 3 0 15.68-999 ?-999 ?-999 ? C2 EDO D 129 mVAL^D 117 36.02 -19.61 73.50 36.63 -18.92 73.88 34.14 -19.97 75.08 33.28 -20.67 75.52 35.30 -20.59 74.31 36.27 -21.37 75.25 3 0 18.03-999 ?-999 ?-999 ? C1 EDO D 128 mSER^D 118 34.15 -18.66 75.26 34.96 -18.20 74.91 32.91 -16.57 75.42 33.90 -15.81 75.39 33.04 -17.97 75.92 33.27 -17.92 77.44 2 0 18.79-999 ?-999 ?-999 ? C2 EDO D 129 mLYS^D 119 31.67 -16.20 75.14 31.03 -16.97 75.08 30.17 -14.48 75.91 29.21 -15.24 76.10 31.27 -14.82 74.92 30.76 -14.61 73.49 2 0 16.59-999 ?-999 ?-999 ? C2 EDO D 129 mILE^D 120 30.26 -13.31 76.46 31.16 -12.89 76.34 28.99 -11.27 76.61 29.86 -10.73 75.94 29.18 -12.67 77.17 29.43 -12.69 78.71 3 0 13.84-999 ?-999 ?-999 ? O2 EDO C 128 mTYR^D 121 27.85 -10.66 76.89 27.26 -11.18 77.52 26.61 -8.59 77.30 25.90 -9.18 78.16 27.51 -9.37 76.33 26.84 -9.54 74.93 3 0 12.01-999 ?-999 ?-999 ? O2 EDO C 129 mHIS^D 122 26.66 -7.27 77.13 27.45 -6.98 76.60 25.07 -5.60 76.45 25.79 -5.12 75.56 25.68 -6.34 77.64 26.33 -5.32 78.60 3 0 9.21-999 ?-999 ?-999 ? O2 EDO C 129 mTHR^D 123 23.74 -5.54 76.45 23.31 -6.05 77.20 22.70 -3.40 76.02 22.06 -3.27 77.05 22.98 -4.78 75.45 21.66 -5.47 75.10 2 0 10.92-999 ?-999 ?-999 ? O2 EDO C 129 mHIS.D 124 23.18 -2.38 75.31 23.65 -2.67 74.48 21.62 -0.51 75.41 21.01 -1.01 74.46 23.02 -0.98 75.74 24.07 -0.08 75.07 3 0 9.51-999 ?-999 ?-999 ? O2 EDO C 129 mPRO.D 125 21.10 0.45 76.19 21.70 0.76 76.93 19.63 1.75 74.63 20.63 2.17 74.04 19.76 0.97 75.94 19.51 1.91 77.13 3 0 11.52-999 ?-999 ?-999 ? O2 EDO C 129 mSER.D 126 18.39 1.91 74.19 17.70 1.48 74.77 18.12 4.16 73.24 19.20 4.73 73.40 18.07 2.65 72.98 16.68 2.25 72.50 2 0 14.93-999 ?-999 ?-999 ? O2 EDO C 129 mASN.E 3 59.86 29.28 29.78 59.65 28.98 30.71 59.83 28.66 27.32 59.68 29.01 26.13 60.17 29.73 28.39 61.65 30.16 28.28 2 0 7.82-999 ?-999 ?-999 ? O2 EDO E 128 mTHR.E 4 59.72 27.39 27.72 59.94 27.24 28.68 58.17 25.50 27.42 58.11 25.38 28.64 59.29 26.31 26.79 60.44 25.31 26.44 2 0 -5.53-999 ?-999 ?-999 ? O2 EDO E 128s mTHR~E 5 57.31 24.93 26.59 57.49 25.12 25.62 56.62 22.62 27.12 57.65 22.22 26.55 56.20 24.10 27.06 55.01 24.20 26.11 2 0 4.41-999 ?-999 ?-999 ? O2 EDO E 128 mTYR~E 6 55.79 21.84 27.79 55.02 22.32 28.22 56.01 19.77 26.49 56.81 18.88 26.24 55.97 20.41 27.88 54.82 19.80 28.68 3 0 4.13-999 ?-999 ?-999 ? O2 EDO E 128 mVAL~E 7 55.12 20.23 25.62 54.55 20.96 25.99 56.25 19.98 23.42 56.77 19.11 22.72 54.99 19.69 24.24 53.74 20.20 23.50 3 0 7.71-999 ?-999 ?-999 ? O2 EDO E 128 mGLN~E 8 56.76 21.20 23.56 56.21 21.81 24.13 59.19 20.69 23.34 59.99 20.22 22.50 58.01 21.56 22.90 58.32 23.02 23.18 2 0 7.82-999 ?-999 ?-999 ? O2 EDO E 128 mGLU~E 9 59.33 20.49 24.64 58.64 20.92 25.22 60.27 18.24 24.77 61.23 17.56 24.38 60.45 19.70 25.13 60.63 19.87 26.64 2 0 6.13-999 ?-999 ?-999 ? C2 EDO E 128 mTYR~E 10 59.02 17.78 24.85 58.36 18.44 25.20 59.15 16.14 23.03 59.81 15.14 22.75 58.69 16.42 24.46 57.15 16.20 24.57 3 0 8.16-999 ?-999 ?-999 ? C2 EDO E 128 mHIS~E 11 58.80 17.04 22.12 58.30 17.83 22.45 60.69 16.85 20.50 61.23 16.08 19.69 59.17 16.81 20.74 58.34 17.67 19.83 3 0 11.13-999 ?-999 ?-999 ? C2 EDO E 128 mALA~E 12 61.38 17.72 21.23 60.80 18.31 21.80 63.51 16.49 21.71 64.43 15.96 21.08 62.85 17.79 21.20 63.32 18.97 21.97 2 0 10.97-999 ?-999 ?-999 ? C2 EDO E 128 mILE~E 13 63.01 15.95 22.83 62.32 16.51 23.28 63.17 13.52 22.35 64.00 12.64 22.15 63.48 14.64 23.33 62.95 14.34 24.75 3 0 11.04-999 ?-999 ?-999 ? C2 EDO E 128 mVAL~E 14 61.97 13.51 21.78 61.35 14.24 22.09 62.58 12.49 19.59 63.00 11.44 19.13 61.62 12.47 20.79 60.14 12.56 20.35 3 0 13.72-999 ?-999 ?-999 ? C2 EDO E 128 mGLU~E 15 62.98 13.68 19.16 62.54 14.45 19.61 65.34 13.09 18.43 65.93 12.46 17.58 63.98 13.80 18.09 64.20 15.28 17.76 2 0 15.14-999 ?-999 ?-999 ? O2 EDO J 128 mVAL~E 16 65.78 13.20 19.67 65.21 13.79 20.24 66.75 11.05 20.31 67.52 10.27 19.78 66.97 12.55 20.18 67.40 13.18 21.53 3 0 15.96-999 ?-999 ?-999 ? C2 EDO E 128 mLEU~E 17 65.65 10.65 20.95 65.06 11.39 21.27 65.11 8.51 19.81 65.36 7.30 19.73 65.36 9.25 21.14 64.22 9.04 22.13 3 0 16.36-999 ?-999 ?-999 ? O2 EDO E 129 mSER~E 18 64.55 9.21 18.83 64.31 10.15 19.08 65.62 8.13 16.87 65.65 7.10 16.20 64.32 8.65 17.50 63.71 9.70 16.57 2 0 14.29-999 ?-999 ?-999 ? O2 EDO J 128 mLYS~E 19 66.67 8.91 17.01 66.46 9.79 17.43 68.48 7.21 17.20 69.15 6.40 16.55 68.01 8.50 16.57 69.01 9.58 16.92 2 0 12.89-999 ?-999 ?-999 ? O2 EDO J 128 mTYR~E 20 68.19 7.05 18.50 67.79 7.84 18.96 67.67 4.63 18.51 68.23 3.57 18.21 68.46 5.78 19.16 68.19 5.85 20.69 3 0 12.83-999 ?-999 ?-999 ? O2 EDO E 129 mASN~E 21 66.36 4.82 18.33 66.03 5.71 18.65 65.92 3.48 16.27 65.99 2.33 15.86 65.50 3.79 17.72 64.02 4.19 17.77 2 0 14.06-999 ?-999 ?-999 ? O2 EDO E 129 mGLU~E 22 66.18 4.54 15.51 66.08 5.42 15.98 67.93 3.63 14.02 68.06 2.68 13.23 66.59 4.38 14.11 66.67 5.73 13.43 2 0 12.11-999 ?-999 ?-999 ? O2 EDO J 128 mGLY~E 23 68.92 4.06 14.78 68.67 4.85 15.34 70.22 1.96 15.18 70.97 1.19 14.64 70.25 3.43 14.82-999.99-999.99-999.99 1 0 13.30-999 ?-999 ?-999 ? O2 EDO J 128 mGLY~E 24 69.36 1.60 16.13 68.87 2.36 16.55 68.48 -0.62 15.43 68.91 -1.75 15.14 69.15 0.21 16.51-999.99-999.99-999.99 1 0 11.19-999 ?-999 ?-999 ? O2 EDO E 129 mLYS~E 25 67.45 -0.04 14.81 67.24 0.88 15.14 67.60 -0.93 12.53 67.56 -1.98 11.91 66.70 -0.72 13.76 65.46 0.10 13.39 2 0 14.48-999 ?-999 ?-999 ? O2 EDO E 129 mLYS~E 26 68.40 0.06 12.21 68.37 0.86 12.82 70.60 -0.71 11.36 71.39 -0.93 10.44 69.27 -0.01 11.06 69.51 1.40 10.50 2 0 12.91-999 ?-999 ?-999 ? O2 EDO J 128 mALA.E 27 70.83 -1.04 12.63 70.06 -0.84 13.23 73.27 -0.77 12.70 74.19 -1.24 12.07 72.07 -1.64 13.11 72.22 -3.05 12.57 2 0 12.80-999 ?-999 ?-999 ? O2 EDO E 129 mASP~E 28 73.18 0.53 13.00 72.37 0.76 13.52 74.40 2.48 13.76 73.59 3.39 13.97 74.20 1.52 12.60 73.71 2.29 11.37 2 0 13.76-999 ?-999 ?-999 ? C2 EDO E 129 mSER~E 29 75.46 2.28 14.54 76.04 1.53 14.24 75.96 4.55 15.42 75.80 5.39 16.30 75.71 3.09 15.73 76.89 2.56 16.56 2 0 11.52-999 ?-999 ?-999 ? C2 EDO E 129 mTHR~E 30 76.40 4.89 14.19 76.51 4.11 13.57 75.37 7.13 13.90 75.39 8.33 14.19 76.67 6.30 13.85 77.36 6.46 12.45 2 0 13.89-999 ?-999 ?-999 ? O2 EDO J 128 mILE~E 31 74.23 6.49 13.65 74.34 5.52 13.44 72.55 7.50 15.13 72.05 8.60 15.40 72.94 7.18 13.69 71.83 6.38 12.96 3 0 11.51-999 ?-999 ?-999 ? O2 EDO J 128 mMETE 32 72.83 6.58 16.06 73.32 5.77 15.71 73.46 7.56 18.29 73.12 8.10 19.35 72.45 6.78 17.47 72.17 5.46 18.17 2 0 13.21-999 ?-999 ?-999 ? O2 EDO E 129 mARG~E 33 74.70 7.58 17.83 74.81 7.15 16.94 75.50 9.64 19.06 75.77 9.98 20.23 75.80 8.19 18.60 77.13 8.11 17.83 2 0 13.24-999 ?-999 ?-999 ? C2 EDO E 129 mPRO.E 34 74.95 10.48 18.18 74.80 10.13 17.26 73.65 11.95 19.82 73.62 13.02 20.44 74.62 11.82 18.63 73.98 12.46 17.37 3 0 16.03-999 ?-999 ?-999 ? C2 EDO J 128 mALA.E 35 72.85 10.93 20.11 72.98 10.14 19.51 72.56 10.99 22.60 71.94 11.39 23.59 71.87 10.99 21.22 70.91 9.82 21.12 2 0 15.33-999 ?-999 ?-999 ? O2 EDO E 129 mPHE^E 36 73.81 10.50 22.65 74.23 10.35 21.76 75.60 11.15 24.22 76.45 11.46 23.40 74.49 10.21 23.90 75.07 8.82 23.87 3 0 13.50-999 ?-999 ?-999 ? O1 EDO E 129 mSER^E 37 75.63 11.58 25.47 74.79 11.41 25.98 78.02 11.29 25.99 77.86 10.08 26.10 76.79 12.23 26.02 76.46 12.63 27.46 2 0 14.90-999 ?-999 ?-999 ? O1 EDO E 129 mSER^E 38 79.24 11.84 25.87 79.24 12.83 25.79 80.67 10.31 27.25 81.32 9.27 27.33 80.46 11.00 25.87 81.69 11.85 25.49 2 0 14.22-999 ?-999 ?-999 ? O1 EDO E 129 mGLN^E 39 80.09 10.92 28.30 79.66 11.79 28.05 78.95 9.39 29.95 78.86 8.84 31.06 80.09 10.40 29.67 79.99 11.59 30.69 2 0 13.58-999 ?-999 ?-999 ? O2 EDO F 132 mALA^E 40 78.11 9.13 28.95 78.32 9.57 28.08 77.39 6.85 29.58 78.48 6.37 29.16 76.96 8.25 29.18 76.06 8.20 27.96 2 0 10.94-999 ?-999 ?-999 ? O1 EDO E 129 mTHR^E 41 76.59 6.19 30.41 75.85 6.74 30.81 75.64 3.93 30.20 74.52 4.42 30.02 76.80 4.77 30.69 77.02 4.47 32.20 2 0 7.96-999 ?-999 ?-999 ? O1 EDO E 129 mILE^E 42 75.92 2.65 29.99 76.89 2.43 30.08 75.09 0.49 30.62 76.22 -0.08 30.69 74.90 1.67 29.67 74.98 1.15 28.21 3 0 -5.02-999 ?-999 ?-999 ? O1 EDO E 129s mPHE^E 43 74.03 0.13 31.34 73.23 0.72 31.22 72.81 -1.90 32.10 71.69 -1.45 31.83 74.04 -1.03 32.24 74.22 -0.64 33.71 3 0 5.50-999 ?-999 ?-999 ? O1 EDO E 129 mGLY^E 44 73.06 -3.18 32.30 74.03 -3.42 32.28 72.53 -5.25 33.44 73.63 -5.15 34.02 72.00 -4.15 32.55-999.99-999.99-999.99 1 0 6.93-999 ?-999 ?-999 ? O1 EDO E 129 mVAL^E 45 71.79 -6.34 33.50 70.99 -6.32 32.91 72.30 -8.70 33.48 71.48 -8.92 32.60 72.15 -7.48 34.37 71.06 -7.64 35.46 3 0 7.25-999 ?-999 ?-999 ? C1 EDO F 131 mASP.E 46 73.38 -9.47 33.67 73.95 -9.20 34.45 72.96 -11.85 33.29 72.21 -11.80 34.26 73.68 -10.60 32.80 75.21 -10.84 32.67 2 0 8.79-999 ?-999 ?-999 ? C1 EDO F 131 mVAL.E 47 73.22 -12.97 32.60 73.88 -12.85 31.87 72.85 -14.73 34.37 72.02 -15.43 34.97 72.59 -14.26 32.92 73.04 -15.37 31.91 3 0 8.90-999 ?-999 ?-999 ? C1 EDO F 131 mASP.E 48 73.99 -14.33 34.94 74.59 -13.82 34.32 73.87 -13.53 37.31 74.37 -13.47 38.45 74.32 -14.63 36.33 75.82 -14.86 36.47 2 0 7.98-999 ?-999 ?-999 ? O1 EDO F 131 mASN.E 49 72.94 -12.69 36.87 72.63 -12.91 35.94 73.45 -10.53 38.09 73.25 -9.84 39.08 72.41 -11.55 37.63 71.60 -12.06 38.81 2 0 -4.53-999 ?-999 ?-999 ? O1 EDO F 131s mLYS.E 50 74.57 -10.47 37.38 74.60 -11.08 36.58 75.55 -8.32 36.88 75.06 -8.35 35.76 75.66 -9.58 37.73 77.02 -10.28 37.59 2 0 7.03-999 ?-999 ?-999 ? O1 EDO F 131 mLEU^E 51 75.99 -7.20 37.42 76.31 -7.29 38.36 76.90 -6.07 35.45 78.03 -6.54 35.59 76.00 -5.95 36.67 76.47 -4.80 37.56 3 0 8.84-999 ?-999 ?-999 ? O1 EDO F 131 mTHR^E 52 76.40 -5.66 34.29 75.44 -5.37 34.33 77.03 -4.37 32.25 75.92 -3.81 32.10 77.18 -5.66 33.06 76.89 -6.90 32.17 2 0 6.26-999 ?-999 ?-999 ? O1 EDO E 129 mGLY^E 53 78.14 -3.91 31.69 78.96 -4.46 31.89 79.21 -1.70 31.26 80.33 -2.07 31.60 78.15 -2.71 30.86-999.99-999.99-999.99 1 0 -3.57-999 ?-999 ?-999 ? O1 EDO E 129s mGLY^E 54 78.87 -0.44 31.16 77.93 -0.30 30.84 79.70 1.68 30.34 78.67 2.35 30.16 79.77 0.66 31.46-999.99-999.99-999.99 1 0 5.91-999 ?-999 ?-999 ? O1 EDO E 129 mPRO^E 55 80.77 1.78 29.55 81.48 1.11 29.75 79.86 2.60 27.35 79.61 1.48 26.93 80.86 2.80 28.49 82.29 2.64 27.97 3 0 6.90-999 ?-999 ?-999 ? O1 EDO E 129 mILE~E 56 79.26 3.69 26.93 79.56 4.52 27.41 78.86 3.15 24.57 78.18 2.51 23.79 78.25 3.68 25.86 77.55 5.09 25.74 3 0 6.71-999 ?-999 ?-999 ? O1 EDO E 129 mGLN~E 57 80.19 3.26 24.39 80.70 3.78 25.07 80.58 1.10 23.19 80.58 0.52 22.11 80.82 2.63 23.26 82.33 2.91 23.23 2 0 7.77-999 ?-999 ?-999 ? C2 EDO E 129 mGLY~E 58 80.40 0.46 24.35 80.54 1.03 25.16 78.70 -1.25 23.71 78.54 -2.28 23.05 80.04 -0.96 24.38-999.99-999.99-999.99 1 0 -4.62-999 ?-999 ?-999 ? C2 EDO E 129s mLEU~E 59 77.74 -0.33 23.86 77.98 0.41 24.50 76.71 -0.29 21.66 76.22 -1.11 20.90 76.48 -0.40 23.16 75.56 0.75 23.58 3 0 -3.57-999 ?-999 ?-999 ? C2 EDO E 129s mPHE~E 60 77.49 0.71 21.26 77.87 1.27 21.99 78.37 -0.30 19.20 78.10 -0.62 18.02 77.75 0.94 19.85 78.61 2.18 19.63 3 0 7.09-999 ?-999 ?-999 ? C2 EDO E 129 mASP~E 61 79.22 -0.98 19.96 79.36 -0.60 20.88 78.91 -3.30 19.25 79.07 -4.02 18.30 79.89 -2.16 19.49 80.99 -2.62 20.47 2 0 7.10-999 ?-999 ?-999 ? C2 EDO E 129 mVAL~E 62 77.93 -3.46 20.14 77.99 -2.82 20.91 76.02 -4.17 18.75 75.75 -5.06 17.93 76.89 -4.48 19.98 75.99 -4.59 21.26 3 0 5.63-999 ?-999 ?-999 ? C2 EDO E 129 mILE~E 63 75.62 -2.92 18.61 75.91 -2.31 19.35 75.57 -2.77 16.13 74.99 -3.32 15.18 74.83 -2.49 17.45 74.50 -0.97 17.56 3 0 8.07-999 ?-999 ?-999 ? C2 EDO E 129 mASP~E 64 76.85 -2.42 16.09 77.20 -2.07 16.96 78.12 -3.99 14.58 78.18 -4.42 13.41 77.65 -2.56 14.86 78.86 -1.61 14.92 2 0 10.67-999 ?-999 ?-999 ? C2 EDO E 129 mASN~E 65 78.50 -4.73 15.63 78.33 -4.29 16.52 78.21 -7.27 15.82 78.61 -8.40 15.55 79.10 -6.05 15.48 80.38 -6.16 16.31 2 0 10.77-999 ?-999 ?-999 ? C2 EDO E 129 mVAL~E 66 77.04 -7.06 16.41 76.84 -6.10 16.60 74.78 -8.05 16.00 74.26 -9.01 15.40 76.13 -8.17 16.75 75.88 -8.25 18.28 3 0 10.00-999 ?-999 ?-999 ? C2 EDO E 129 mPHE.E 67 74.23 -6.85 16.03 74.78 -6.14 16.47 73.03 -6.59 13.92 74.10 -6.35 13.34 72.92 -6.62 15.45 72.34 -5.29 15.96 3 0 10.69-999 ?-999 ?-999 ? O2 EDO E 129 mHIS.E 68 71.88 -6.85 13.30 71.15 -7.16 13.91 70.45 -5.86 11.64 69.60 -5.72 12.53 71.69 -6.69 11.88 71.60 -8.06 11.21 3 0 14.33-999 ?-999 ?-999 ? O2 EDO E 129 mPRO.E 69 70.36 -5.24 10.45 71.12 -5.34 9.81 67.86 -5.26 10.44 67.75 -6.42 10.04 69.15 -4.47 10.20 69.33 -4.03 8.74 3 0 16.31-999 ?-999 ?-999 ? O2 EDO E 129 mSER.E 70 66.89 -4.64 11.12 67.07 -3.67 11.28 64.46 -4.62 11.03 63.93 -3.72 11.68 65.69 -5.32 11.57 65.62 -5.32 13.10 2 0 16.70-999 ?-999 ?-999 ? O2 EDO E 129 mPRO.E 71 63.99 -5.06 9.86 64.50 -5.81 9.45 61.52 -4.55 10.09 60.68 -3.67 10.03 62.81 -4.43 9.26 62.68 -5.13 7.90 3 0 16.85-999 ?-999 ?-999 ? O2 EDO J 128 mGLU.E 72 61.40 -5.63 10.87 62.19 -6.24 10.83 60.26 -5.14 13.04 59.27 -5.18 13.78 60.22 -5.88 11.70 60.05 -7.40 11.97 2 0 18.10-999 ?-999 ?-999 ? O2 EDO H 129 mALA.E 73 61.38 -4.46 13.36 62.05 -4.41 12.62 60.56 -2.73 14.92 60.36 -1.85 14.06 61.58 -3.84 14.69 63.01 -3.31 14.86 2 0 16.61-999 ?-999 ?-999 ? O2 EDO H 129 mLYS^E 74 59.91 -2.78 16.08 60.19 -3.52 16.69 59.20 -1.29 17.81 59.39 -2.08 18.75 58.88 -1.82 16.42 57.47 -2.46 16.38 2 0 14.19-999 ?-999 ?-999 ? O2 EDO H 129 mALA^E 75 59.31 0.04 17.92 59.16 0.53 17.06 58.45 1.55 19.65 57.70 2.10 18.85 59.63 0.71 19.17 60.87 1.59 19.00 2 0 13.82-999 ?-999 ?-999 ? O2 EDO H 129 mALA^E 76 58.29 1.66 20.96 58.92 1.10 21.51 57.97 3.37 22.57 58.54 2.83 23.51 57.28 2.52 21.53 56.17 1.70 22.18 2 0 12.08-999 ?-999 ?-999 ? C2 EDO H 129 mILE^E 77 57.90 4.69 22.41 57.53 4.99 21.53 57.19 5.71 24.51 56.26 6.55 24.41 58.33 5.60 23.46 58.79 6.99 22.91 3 0 13.71-999 ?-999 ?-999 ? O4 PEG G 130 mALA^E 78 57.25 4.80 25.49 58.11 4.30 25.51 55.87 5.79 27.32 54.74 6.09 27.63 56.15 4.56 26.44 56.44 3.35 27.32 2 0 10.20-999 ?-999 ?-999 ? O4 PEG G 130 mARG^E 79 56.91 6.50 27.74 57.79 6.19 27.38 57.99 8.54 28.53 59.12 8.08 28.42 56.77 7.61 28.65 56.67 7.10 30.10 2 0 11.27-999 ?-999 ?-999 ? O4 PEG G 130 mILE^E 80 57.72 9.83 28.55 56.76 10.05 28.38 58.27 11.76 29.91 57.18 12.38 29.80 58.75 10.84 28.80 59.09 11.70 27.55 3 0 10.61-999 ?-999 ?-999 ? C1 EDO E 128 mASP^E 81 59.01 11.77 31.04 59.77 11.11 31.03 59.72 13.80 32.02 60.91 13.51 31.88 58.71 12.68 32.17 59.08 12.11 33.56 2 0 8.20-999 ?-999 ?-999 ? C1 EDO E 128 mILE^E 82 59.30 15.05 32.12 58.33 15.14 32.33 60.01 17.15 33.08 58.89 17.62 33.36 60.20 16.17 31.92 59.89 16.94 30.58 3 0 -4.86-999 ?-999 ?-999 ? C1 EDO E 128s mVAL^E 83 61.10 17.47 33.76 61.92 16.97 33.50 62.28 19.37 34.60 63.40 18.95 34.88 61.07 18.49 34.78 61.06 17.89 36.19 3 0 3.85-999 ?-999 ?-999 ? O1 EDO E 128 mGLY.E 84 62.07 20.60 34.10 61.11 20.81 33.93 64.21 20.97 32.85 63.90 20.63 31.71 63.15 21.53 33.82-999.99-999.99-999.99 1 0 -3.60-999 ?-999 ?-999 ? O1 EDO E 128s mTHR.E 85 65.45 20.87 33.33 65.51 21.16 34.29 66.81 18.88 32.61 67.77 18.34 32.04 66.60 20.40 32.56 67.87 21.07 33.12 2 0 7.17-999 ?-999 ?-999 ? O1 EDO E 128 mALA^E 86 65.93 18.18 33.33 65.21 18.75 33.73 64.81 16.01 32.92 63.68 16.51 32.97 66.03 16.72 33.51 66.22 16.36 35.04 2 0 8.15-999 ?-999 ?-999 ? O1 EDO E 128 mALA^E 87 65.03 14.80 32.40 65.98 14.51 32.40 64.33 12.51 32.01 65.53 12.11 32.03 63.97 13.99 31.89 63.65 14.35 30.39 2 0 8.49-999 ?-999 ?-999 ? C1 EDO E 128 mSER^E 88 63.28 11.70 32.02 62.40 12.17 31.99 62.42 9.59 31.10 61.22 9.86 31.12 63.42 10.26 32.08 63.20 9.77 33.50 2 0 11.50-999 ?-999 ?-999 ? C1 EDO E 128 mALA^E 89 62.93 8.68 30.30 63.89 8.45 30.47 62.17 6.55 29.34 63.12 5.95 29.84 62.13 8.07 29.24 62.65 8.53 27.86 2 0 13.52-999 ?-999 ?-999 ? C1 EDO E 128 mARG^E 90 61.10 5.94 28.89 60.36 6.57 28.65 60.77 4.22 27.30 59.84 4.81 26.70 61.02 4.49 28.77 59.86 3.95 29.58 2 0 10.99-999 ?-999 ?-999 ? O4 PEG G 130 mILE^E 91 61.53 3.28 26.73 62.27 2.94 27.30 61.19 1.28 25.36 62.05 0.60 25.94 61.26 2.81 25.38 62.38 3.26 24.42 3 0 12.38-999 ?-999 ?-999 ? O4 PEG G 130 mASP^E 92 60.15 0.73 24.77 59.46 1.39 24.46 60.22 -1.04 23.10 59.69 -0.36 22.23 60.01 -0.72 24.58 58.65 -1.20 25.06 2 0 10.75-999 ?-999 ?-999 ? C2 EDO H 129 mTHR^E 93 61.00 -2.07 22.82 61.36 -2.55 23.62 61.10 -3.95 21.26 61.69 -4.71 22.02 61.30 -2.44 21.43 62.75 -2.05 21.02 2 0 12.42-999 ?-999 ?-999 ? O2 EDO H 129 mASP^E 94 60.28 -4.34 20.26 59.84 -3.57 19.79 60.85 -6.07 18.63 60.98 -5.20 17.77 60.05 -5.76 19.90 58.58 -6.03 19.50 2 0 11.62-999 ?-999 ?-999 ? O2 EDO H 129 mASP^E 95 61.33 -7.30 18.48 61.30 -7.84 19.32 63.02 -7.01 16.64 63.03 -6.66 15.44 61.86 -7.81 17.20 60.75 -7.90 16.15 2 0 14.80-999 ?-999 ?-999 ? O2 EDO H 129 mILE^E 96 63.97 -6.72 17.51 63.77 -7.01 18.45 66.34 -7.04 17.33 66.70 -7.45 18.45 65.19 -6.05 17.15 65.37 -4.73 17.93 3 0 12.92-999 ?-999 ?-999 ? O2 EDO E 129 mSER.E 97 66.87 -7.48 16.20 66.51 -7.01 15.39 67.51 -9.75 17.01 68.37 -10.35 17.67 67.87 -8.54 16.14 69.24 -7.96 16.47 2 0 12.66-999 ?-999 ?-999 ? O2 EDO E 129 mGLY.E 98 66.24 -10.12 16.97 65.67 -9.54 16.39 65.50 -11.04 19.19 65.26 -11.99 19.93 65.71 -11.27 17.71-999.99-999.99-999.99 1 0 14.24-999 ?-999 ?-999 ? O2 EDO E 129 mPHE^E 99 65.61 -9.78 19.63 65.83 -9.12 18.92 64.19 -8.58 21.26 63.72 -7.87 20.36 65.42 -9.41 21.03 66.57 -8.54 21.52 3 0 11.90-999 ?-999 ?-999 ? O2 EDO E 129 mARG^E 100 63.68 -8.67 22.49 63.98 -9.48 23.00 63.46 -6.96 24.20 64.06 -7.61 25.05 62.78 -7.68 23.03 61.47 -8.32 23.49 2 0 12.44-999 ?-999 ?-999 ? O2 EDO H 129 mPHE^E 101 63.37 -5.63 24.24 62.91 -5.21 23.46 62.91 -3.95 26.00 61.97 -3.52 25.33 63.92 -4.88 25.38 65.10 -4.00 24.94 3 0 10.87-999 ?-999 ?-999 ? O2 EDO E 129 mTHR^E 102 63.13 -3.64 27.27 63.66 -4.31 27.79 63.83 -1.58 28.28 64.68 -2.09 29.01 62.63 -2.38 27.83 61.63 -2.56 29.01 2 0 10.22-999 ?-999 ?-999 ? O2 EDO F 128 mASP^E 103 63.89 -0.33 27.83 63.11 -0.09 27.26 64.47 1.75 28.98 63.38 2.25 28.72 64.99 0.60 28.15 65.51 1.24 26.87 2 0 10.85-999 ?-999 ?-999 ? O2 EDO E 129 mPHE^E 104 65.27 2.18 29.97 66.04 1.56 30.16 66.25 4.36 30.47 67.42 3.97 30.57 65.07 3.43 30.70 64.92 3.15 32.20 3 0 12.93-999 ?-999 ?-999 ? O2 EDO E 129 mPHE^E 105 65.91 5.61 30.17 64.93 5.79 30.16 66.78 7.81 30.88 65.69 8.28 31.18 66.86 6.64 29.91 66.63 7.24 28.53 3 0 13.52-999 ?-999 ?-999 ? O2 EDO E 129 mASN^E 106 67.95 8.31 31.26 68.73 7.73 31.03 68.70 10.61 31.00 69.79 10.36 30.46 68.07 9.60 31.96 68.97 9.49 33.20 2 0 14.47-999 ?-999 ?-999 ? C1 EDO E 128 mLEU^E 107 68.03 11.73 30.79 67.19 11.82 31.34 68.55 14.09 30.55 67.80 14.36 31.47 68.46 12.74 29.86 67.47 12.89 28.67 3 0 12.70-999 ?-999 ?-999 ? C1 EDO E 128 mLEU^E 108 69.49 14.91 30.11 70.07 14.49 29.41 69.73 17.26 29.43 70.18 16.92 28.33 69.67 16.29 30.58 70.93 16.45 31.45 3 0 11.73-999 ?-999 ?-999 ? C1 EDO E 128 mLYS^E 109 69.19 18.46 29.65 68.79 18.59 30.56 70.48 20.28 28.77 70.61 21.15 29.65 69.18 19.49 28.64 67.96 20.39 28.75 2 0 10.47-999 ?-999 ?-999 ? C2 EDO E 128 mVAL^E 110 71.46 19.92 27.94 71.17 19.27 27.24 73.04 21.47 26.96 72.93 21.12 25.79 72.82 20.46 28.07 73.87 19.34 28.01 3 0 13.99-999 ?-999 ?-999 ? C2 EDO E 128 mGLU.E 111 73.31 22.73 27.33 73.35 22.85 28.33 72.44 23.83 25.31 72.74 23.89 24.12 73.52 23.81 26.39 74.94 23.74 25.77 2 0 15.23-999 ?-999 ?-999 ? C2 EDO E 128 mGLY.E 112 71.20 23.72 25.75 71.13 23.59 26.74 69.61 22.53 24.13 68.62 22.56 23.40 70.04 23.78 24.87-999.99-999.99-999.99 1 0 12.65-999 ?-999 ?-999 ? C2 EDO E 128 mLYS^E 113 70.33 21.44 24.32 71.04 21.54 25.01 70.02 19.03 24.52 70.91 18.89 25.36 70.08 20.20 23.57 71.19 19.98 22.55 2 0 13.20-999 ?-999 ?-999 ? C2 EDO E 128 mTRP^E 114 68.99 18.19 24.37 68.37 18.44 23.62 69.79 15.94 24.84 70.08 15.74 23.63 68.78 17.02 25.22 67.36 16.49 25.12 3 0 12.01-999 ?-999 ?-999 ? C2 EDO E 128 mTHR^E 115 70.33 15.30 25.85 69.95 15.58 26.73 71.14 13.18 26.74 70.77 13.45 27.90 71.37 14.28 25.73 72.83 14.88 25.85 2 0 15.08-999 ?-999 ?-999 ? C2 EDO E 128 mVAL^E 116 71.36 11.94 26.31 71.60 11.89 25.34 72.57 10.63 28.03 73.65 10.61 27.47 71.27 10.78 27.21 71.03 9.48 26.45 3 0 14.40-999 ?-999 ?-999 ? O1 EDO E 129 mVAL^E 117 72.44 10.57 29.35 71.50 10.72 29.66 73.61 8.91 30.89 74.62 8.49 31.42 73.60 10.30 30.25 73.81 11.41 31.31 3 0 13.40-999 ?-999 ?-999 ? O2 EDO F 132 mSER^E 118 72.48 8.21 30.84 71.70 8.71 30.46 71.33 6.10 30.57 70.20 6.60 30.45 72.42 6.85 31.30 72.15 6.81 32.83 2 0 10.96-999 ?-999 ?-999 ? O1 EDO E 129 mLYS^E 119 71.64 4.88 30.13 72.62 4.67 30.15 70.79 2.65 30.47 71.92 2.18 30.70 70.62 3.95 29.67 70.77 3.68 28.15 2 0 9.11-999 ?-999 ?-999 ? O1 EDO E 129 mILE^E 120 69.68 2.09 30.88 68.87 2.68 30.79 68.54 0.00 30.64 67.65 0.63 30.00 69.60 0.76 31.40 69.32 0.69 32.96 3 0 8.65-999 ?-999 ?-999 ? O1 EDO E 129 mTYR^E 121 68.61 -1.32 30.72 69.30 -1.68 31.34 67.43 -3.45 30.70 68.25 -3.92 31.55 67.72 -2.17 29.95 68.33 -2.46 28.54 3 0 8.37-999 ?-999 ?-999 ? O2 EDO E 129 mHIS^E 122 66.28 -4.01 30.38 65.66 -3.40 29.88 65.66 -6.12 29.40 64.89 -5.66 28.54 65.92 -5.37 30.70 64.64 -5.44 31.57 3 0 9.30-999 ?-999 ?-999 ? O2 EDO F 128 mTHR^E 123 66.25 -7.30 29.30 66.85 -7.52 30.07 64.94 -9.20 28.51 65.06 -9.98 29.49 66.04 -8.18 28.16 67.33 -8.90 27.76 2 0 10.22-999 ?-999 ?-999 ? O2 EDO E 129 mHIS.E 124 63.86 -9.15 27.74 63.89 -8.45 27.04 63.09 -11.44 27.34 63.89 -11.54 26.39 62.74 -10.07 27.93 61.48 -9.51 27.27 3 0 9.71-999 ?-999 ?-999 ? O2 EDO F 128 mPRO.E 125 62.46 -12.52 27.86 61.93 -12.36 28.70 62.08 -13.76 25.71 61.10 -13.08 25.40 62.57 -13.81 27.17 61.67 -14.74 28.01 3 0 11.99-999 ?-999 ?-999 ? O2 EDO F 128 mSER.E 126 62.79 -14.47 24.82 63.55 -14.98 25.23 61.53 -15.65 23.05 61.58 -16.69 23.71 62.45 -14.47 23.39 63.73 -14.52 22.52 2 0 14.36-999 ?-999 ?-999 ? O2 EDO H 129 mASN.F 3 59.88 -15.68 41.04 60.58 -16.26 41.46 58.15 -13.88 41.42 57.67 -14.33 42.47 58.84 -14.82 40.41 57.79 -15.68 39.71 2 0 7.54-999 ?-999 ?-999 ? O1 EDO F 128 mTHR.F 4 58.12 -12.59 41.10 58.32 -12.40 40.14 56.71 -10.63 41.53 56.59 -10.48 40.31 57.80 -11.55 42.09 59.03 -10.67 42.38 2 0 -5.00-999 ?-999 ?-999 ? O1 EDO F 128s mTHR~F 5 55.94 -10.01 42.42 56.15 -10.21 43.38 55.42 -7.70 41.94 56.48 -7.40 42.50 54.88 -9.13 41.99 53.67 -9.19 42.96 2 0 -3.95-999 ?-999 ?-999 ? O1 EDO F 128s mTYR~F 6 54.68 -6.80 41.27 53.89 -7.19 40.79 55.17 -4.84 42.69 56.14 -4.15 43.00 55.03 -5.37 41.26 54.03 -4.47 40.48 3 0 3.73-999 ?-999 ?-999 ? O1 EDO F 128s mVAL~F 7 54.19 -5.18 43.54 53.52 -5.81 43.16 55.39 -5.05 45.68 56.00 -4.25 46.36 54.13 -4.65 44.92 52.88 -5.09 45.68 3 0 7.17-999 ?-999 ?-999 ? O1 PEG G 130 mGLN~F 8 55.79 -6.30 45.55 55.21 -6.86 44.96 58.24 -6.04 45.76 59.08 -5.67 46.58 56.99 -6.78 46.22 57.16 -8.29 46.00 2 0 7.16-999 ?-999 ?-999 ? O1 EDO F 128 mGLU~F 9 58.39 -5.80 44.45 57.64 -6.10 43.86 59.57 -3.66 44.31 60.58 -3.07 44.63 59.60 -5.15 43.96 59.77 -5.31 42.44 2 0 5.99-999 ?-999 ?-999 ? O1 EDO F 128 mTYR~F 10 58.38 -3.08 44.26 57.67 -3.68 43.89 58.68 -1.50 46.10 59.45 -0.56 46.40 58.17 -1.68 44.70 56.67 -1.34 44.60 3 0 8.15-999 ?-999 ?-999 ? C1 EDO F 128 mHIS~F 11 58.28 -2.39 46.99 57.71 -3.13 46.65 60.22 -2.42 48.59 60.82 -1.70 49.36 58.69 -2.22 48.36 57.81 -3.02 49.26 3 0 10.83-999 ?-999 ?-999 ? O1 EDO F 128 mALA~F 12 60.83 -3.34 47.85 60.21 -3.90 47.29 62.99 -2.22 47.37 63.96 -1.73 47.98 62.28 -3.50 47.86 62.68 -4.69 46.98 2 0 10.97-999 ?-999 ?-999 ? O1 EDO F 128 mILE~F 13 62.50 -1.66 46.27 61.71 -2.13 45.87 62.90 0.75 46.65 63.83 1.53 46.85 63.10 -0.44 45.72 62.56 -0.15 44.30 3 0 11.23-999 ?-999 ?-999 ? C1 EDO F 128 mVAL~F 14 61.71 0.89 47.24 61.01 0.24 46.94 62.50 1.86 49.42 63.03 2.87 49.89 61.51 1.98 48.24 60.04 2.04 48.73 3 0 7.92-999 ?-999 ?-999 ? O2 EDO F 130 mGLU~F 15 62.75 0.64 49.89 62.23 -0.09 49.45 65.12 1.00 50.59 65.80 1.57 51.42 63.73 0.44 50.97 63.85 -1.03 51.33 2 0 7.64-999 ?-999 ?-999 ? O2 EDO F 130 mVAL~F 16 65.52 0.82 49.33 64.88 0.28 48.79 66.72 2.90 48.68 67.61 3.60 49.15 66.78 1.37 48.81 67.13 0.73 47.42 3 0 9.00-999 ?-999 ?-999 ? O2 EDO F 130 mLEU~F 17 65.67 3.41 48.06 65.02 2.73 47.74 65.28 5.58 49.22 65.71 6.71 49.36 65.49 4.84 47.88 64.34 5.12 46.90 3 0 7.24-999 ?-999 ?-999 ? O2 EDO F 130 mSER~F 18 64.68 4.91 50.22 64.34 4.01 49.97 65.93 5.88 52.14 66.05 6.92 52.77 64.55 5.48 51.55 63.81 4.50 52.48 2 0 -3.70-999 ?-999 ?-999 ? O2 EDO F 130s mLYS~F 19 66.94 5.05 51.94 66.67 4.22 51.45 68.88 6.60 51.79 69.58 7.37 52.46 68.32 5.32 52.38 69.23 4.14 52.04 2 0 5.91-999 ?-999 ?-999 ? C2 EDO F 130 mTYR~F 20 68.60 6.82 50.50 68.09 6.08 50.06 68.32 9.24 50.46 68.95 10.25 50.71 68.99 8.03 49.82 68.65 7.93 48.30 3 0 7.11-999 ?-999 ?-999 ? C2 EDO F 130 mASN~F 21 67.01 9.14 50.66 66.62 8.26 50.38 66.67 10.52 52.70 66.78 11.69 53.10 66.21 10.22 51.25 64.71 9.87 51.24 2 0 -4.47-999 ?-999 ?-999 ? O1 EDO F 130s mGLU~F 22 66.91 9.46 53.47 66.77 8.59 52.99 68.76 10.15 54.92 69.04 11.08 55.67 67.34 9.58 54.87 67.27 8.23 55.57 2 0 -3.25-999 ?-999 ?-999 ? O1 EDO F 130s mGLY~F 23 69.67 9.62 54.10 69.35 8.83 53.58 71.03 11.64 53.62 71.80 12.43 54.17 71.02 10.17 54.00-999.99-999.99-999.99 1 0 6.93-999 ?-999 ?-999 ? O1 EDO F 130 mGLY~F 24 70.17 12.05 52.70 69.58 11.34 52.31 69.57 14.36 53.42 70.07 15.45 53.67 70.13 13.47 52.31-999.99-999.99-999.99 1 0 7.31-999 ?-999 ?-999 ? O1 EDO F 130 mLYS~F 25 68.53 13.88 54.09 68.24 12.97 53.80 68.83 14.77 56.35 68.86 15.81 56.99 67.89 14.61 55.16 66.63 13.88 55.63 2 0 5.63-999 ?-999 ?-999 ? O1 EDO F 130 mLYS~F 26 69.58 13.71 56.64 69.43 12.92 56.04 71.92 14.32 57.40 72.76 14.47 58.29 70.53 13.73 57.75 70.65 12.31 58.31 2 0 7.60-999 ?-999 ?-999 ? O1 EDO F 130 mALA~F 27 72.14 14.68 56.13 71.33 14.59 55.55 74.55 14.17 56.00 75.57 14.57 56.53 73.42 15.14 55.62 73.69 16.54 56.07 2 0 10.39-999 ?-999 ?-999 ? O1 EDO F 130 mASP~F 28 74.31 12.88 55.74 73.44 12.73 55.27 75.27 10.85 54.93 74.35 10.03 54.74 75.21 11.80 56.10 74.69 11.05 57.36 2 0 11.13-999 ?-999 ?-999 ? O1 EDO F 130 mSER~F 29 76.36 10.94 54.15 77.01 11.64 54.43 76.63 8.60 53.33 76.26 7.78 52.52 76.56 10.08 52.99 77.80 10.51 52.17 2 0 11.23-999 ?-999 ?-999 ? C1 EDO F 132 mTHR~F 30 77.07 8.23 54.53 77.30 8.98 55.16 75.84 6.13 54.92 75.71 4.93 54.65 77.20 6.81 54.86 78.02 6.56 56.15 2 0 13.48-999 ?-999 ?-999 ? O1 EDO F 130 mILE~F 31 74.79 6.89 55.22 75.02 7.84 55.46 72.94 6.02 53.79 72.23 5.03 53.60 73.43 6.34 55.20 72.45 7.27 55.89 3 0 10.07-999 ?-999 ?-999 ? O1 EDO F 130 mMETF 32 73.30 6.85 52.81 73.89 7.61 53.09 73.72 5.76 50.60 73.28 5.24 49.59 72.84 6.64 51.45 72.63 7.97 50.74 2 0 9.86-999 ?-999 ?-999 ? C2 EDO F 130 mARG~F 33 74.98 5.64 50.98 75.20 6.13 51.83 75.45 3.46 49.79 75.64 3.10 48.63 75.94 4.86 50.24 77.25 4.81 51.06 2 0 13.29-999 ?-999 ?-999 ? C1 EDO F 132 mPRO.F 34 74.79 2.68 50.67 74.64 3.07 51.58 73.29 1.26 49.09 73.06 0.19 48.54 74.34 1.33 50.23 73.74 0.72 51.50 3 0 13.44-999 ?-999 ?-999 ? C2 EDO F 130 mALA.F 35 72.67 2.38 48.77 72.94 3.15 49.36 72.38 2.52 46.31 71.75 2.25 45.30 71.70 2.49 47.68 70.86 3.80 47.87 2 0 11.99-999 ?-999 ?-999 ? C2 EDO F 130 mPHE^F 36 73.68 2.83 46.28 74.11 2.88 47.18 75.42 2.02 44.67 76.18 1.56 45.53 74.39 3.08 45.03 75.07 4.43 45.10 3 0 13.58-999 ?-999 ?-999 ? C1 EDO F 132 mSER^F 37 75.46 1.68 43.39 74.68 2.03 42.88 77.86 1.62 42.93 77.92 2.85 42.86 76.52 0.87 42.79 76.23 0.63 41.31 2 0 13.39-999 ?-999 ?-999 ? O1 EDO F 131 mSER^F 38 78.93 0.87 43.09 78.72 -0.08 43.33 80.50 2.08 41.54 81.38 2.93 41.37 80.28 1.42 42.92 81.31 0.33 43.15 2 0 15.20-999 ?-999 ?-999 ? O2 EDO F 132 mGLN^F 39 79.67 1.71 40.56 78.98 1.04 40.86 78.79 3.40 38.90 78.75 3.89 37.75 79.76 2.23 39.19 79.46 1.10 38.20 2 0 12.90-999 ?-999 ?-999 ? O1 EDO E 129 mALA^F 40 78.07 3.87 39.94 78.35 3.50 40.82 77.54 6.21 39.45 78.66 6.56 39.87 76.98 4.83 39.78 76.19 4.93 41.10 2 0 11.62-999 ?-999 ?-999 ? O2 EDO F 132 mTHR^F 41 76.77 6.97 38.67 75.95 6.51 38.34 75.96 9.24 38.78 74.83 8.79 39.06 77.08 8.33 38.34 77.31 8.52 36.83 2 0 8.62-999 ?-999 ?-999 ? O2 EDO F 132 mILE^F 42 76.33 10.52 38.88 77.31 10.66 38.75 75.69 12.71 38.13 76.84 13.09 37.89 75.44 11.61 39.17 75.62 12.21 40.60 3 0 -5.65-999 ?-999 ?-999 ? O2 EDO F 132s mPHE^F 43 74.62 13.23 37.53 73.75 12.78 37.74 73.60 15.34 36.79 72.47 14.93 37.01 74.75 14.37 36.63 74.83 13.93 35.16 3 0 5.97-999 ?-999 ?-999 ? O2 EDO F 132 mGLY^F 44 73.91 16.60 36.54 74.89 16.76 36.42 73.50 18.69 35.48 74.55 18.48 34.82 72.95 17.66 36.45-999.99-999.99-999.99 1 0 6.97-999 ?-999 ?-999 ? O2 EDO F 132 mVAL^F 45 72.83 19.82 35.41 72.02 19.85 35.99 73.57 22.10 35.47 72.81 22.37 36.41 73.26 20.91 34.57 72.17 21.22 33.51 3 0 9.39-999 ?-999 ?-999 ? O2 EDO F 132 mASP.F 46 74.67 22.78 35.20 75.16 22.49 34.38 74.47 25.20 35.60 73.68 25.23 34.67 75.09 23.88 36.07 76.63 23.94 36.22 2 0 9.69-999 ?-999 ?-999 ? O2 EDO F 132 mVAL.F 47 74.86 26.29 36.24 75.58 26.13 36.93 74.58 28.09 34.52 73.88 28.97 34.00 74.29 27.60 35.96 74.81 28.64 37.01 3 0 12.87-999 ?-999 ?-999 ? O1 EDO F 132 mASP.F 48 75.62 27.54 33.89 76.14 26.89 34.45 75.37 26.87 31.47 75.77 26.85 30.30 75.96 27.85 32.50 77.49 27.93 32.38 2 0 14.79-999 ?-999 ?-999 ? O2 EDO F 132 mASN.F 49 74.42 26.06 31.93 74.16 26.27 32.87 74.74 23.88 30.69 74.45 23.15 29.73 73.80 25.00 31.14 73.04 25.58 29.96 2 0 14.09-999 ?-999 ?-999 ? O2 EDO F 132 mLYS.F 50 75.82 23.71 31.43 75.88 24.32 32.22 76.65 21.49 32.03 76.25 21.62 33.18 76.82 22.70 31.12 78.23 23.30 31.27 2 0 12.31-999 ?-999 ?-999 ? O2 EDO F 132 mLEU^F 51 76.93 20.33 31.47 77.16 20.40 30.50 77.88 19.09 33.35 79.06 19.43 33.17 76.89 19.06 32.21 77.23 17.89 31.28 3 0 9.82-999 ?-999 ?-999 ? O2 EDO F 132 mTHR^F 52 77.39 18.75 34.53 76.40 18.58 34.53 77.90 17.32 36.46 76.74 16.92 36.64 78.21 18.62 35.70 78.08 19.88 36.64 2 0 6.41-999 ?-999 ?-999 ? O2 EDO F 132 mGLY^F 53 78.96 16.67 36.91 79.83 17.11 36.68 79.96 14.48 37.31 81.02 14.88 36.81 78.87 15.44 37.68-999.99-999.99-999.99 1 0 4.28-999 ?-999 ?-999 ? O2 EDO F 132 mGLY^F 54 79.68 13.20 37.52 78.73 13.04 37.77 80.34 10.98 38.36 79.17 10.73 38.64 80.66 12.12 37.40-999.99-999.99-999.99 1 0 6.76-999 ?-999 ?-999 ? O2 EDO F 132 mPRO^F 55 81.38 10.28 38.85 82.26 10.54 38.45 80.42 9.75 41.06 80.50 10.93 41.45 81.22 9.23 39.88 82.67 8.88 40.29 3 0 8.20-999 ?-999 ?-999 ? O2 EDO F 132 mILE~F 56 79.60 8.86 41.57 79.65 7.98 41.11 79.43 9.60 43.97 78.85 10.33 44.76 78.70 9.15 42.71 77.80 7.93 42.98 3 0 7.34-999 ?-999 ?-999 ? O2 EDO F 132 mGLN~F 57 80.72 9.26 44.13 81.08 8.60 43.47 81.31 11.38 45.29 81.26 11.92 46.38 81.50 9.85 45.20 82.99 9.49 45.09 2 0 8.43-999 ?-999 ?-999 ? O2 EDO F 132 mGLY~F 58 81.17 12.04 44.16 81.21 11.47 43.34 79.72 13.89 44.86 79.70 14.93 45.50 80.98 13.48 44.12-999.99-999.99-999.99 1 0 5.07-999 ?-999 ?-999 ? C2 EDO F 132 mLEU~F 59 78.67 13.08 44.77 78.80 12.30 44.15 77.71 13.22 47.02 77.34 14.10 47.79 77.45 13.34 45.52 76.30 12.41 45.10 3 0 3.79-999 ?-999 ?-999 ? C1 EDO F 132 mPHE~F 60 78.39 12.15 47.42 78.71 11.56 46.67 79.42 13.06 49.47 79.14 13.48 50.60 78.64 11.88 48.84 79.37 10.53 49.00 3 0 7.25-999 ?-999 ?-999 ? C1 EDO F 132 mASP~F 61 80.37 13.61 48.70 80.50 13.17 47.82 80.30 16.05 49.34 80.50 16.76 50.34 81.13 14.78 49.14 82.31 15.03 48.20 2 0 7.46-999 ?-999 ?-999 ? C1 EDO F 132 mVAL~F 62 79.37 16.34 48.44 79.39 15.74 47.64 77.53 17.25 49.88 77.31 18.17 50.67 78.42 17.45 48.62 77.55 17.61 47.36 3 0 -5.41-999 ?-999 ?-999 ? C1 EDO F 132s mILE~F 63 76.99 16.05 50.03 77.21 15.41 49.29 76.92 15.88 52.47 76.39 16.46 53.43 76.17 15.68 51.17 75.68 14.19 51.05 3 0 7.45-999 ?-999 ?-999 ? C1 EDO F 132 mASP~F 64 78.16 15.42 52.50 78.47 15.02 51.64 79.56 16.89 54.00 79.65 17.27 55.16 78.98 15.51 53.71 80.08 14.46 53.69 2 0 10.36-999 ?-999 ?-999 ? C1 EDO F 132 mASN~F 65 79.94 17.62 52.95 79.63 17.25 52.07 79.99 20.13 52.74 80.48 21.23 53.03 80.74 18.86 53.08 82.00 18.79 52.19 2 0 10.61-999 ?-999 ?-999 ? C1 EDO F 132 mVAL~F 66 78.80 20.00 52.15 78.54 19.06 51.96 76.64 21.17 52.56 76.25 22.20 53.12 77.98 21.17 51.80 77.75 21.21 50.26 3 0 9.47-999 ?-999 ?-999 ? C1 EDO F 132 mPHE.F 67 75.95 20.03 52.57 76.42 19.26 52.14 74.72 19.91 54.68 75.79 19.60 55.24 74.63 19.90 53.15 73.98 18.59 52.69 3 0 10.13-999 ?-999 ?-999 ? C1 EDO F 132 mHIS.F 68 73.61 20.30 55.31 72.92 20.67 54.68 72.12 19.40 57.04 71.28 19.26 56.16 73.38 20.21 56.76 73.24 21.60 57.39 3 0 13.56-999 ?-999 ?-999 ? O1 EDO F 130 mPRO.F 69 71.97 18.84 58.27 72.75 18.92 58.89 69.52 19.10 58.41 69.57 20.30 58.78 70.71 18.18 58.61 70.89 17.77 60.05 3 0 10.73-999 ?-999 ?-999 ? O1 EDO F 130 mSER.F 70 68.51 18.55 57.74 68.64 17.57 57.56 66.09 18.55 57.81 65.53 17.72 57.10 67.32 19.29 57.33 67.31 19.46 55.81 2 0 9.69-999 ?-999 ?-999 ? O1 EDO F 130 mPRO.F 71 65.70 18.81 59.06 66.25 19.49 59.54 63.21 18.39 58.93 62.31 17.55 58.97 64.55 18.11 59.63 64.52 18.61 61.10 3 0 8.92-999 ?-999 ?-999 ? O1 EDO F 130 mGLU.F 72 63.08 19.56 58.30 63.88 20.16 58.36 61.85 19.35 56.11 60.87 19.56 55.40 61.85 19.88 57.57 61.57 21.39 57.62 2 0 10.08-999 ?-999 ?-999 ? O1 EDO F 130 mALA.F 73 62.92 18.67 55.69 63.65 18.56 56.36 61.84 17.12 54.12 61.54 16.28 54.98 62.98 18.12 54.33 64.35 17.48 54.02 2 0 7.91-999 ?-999 ?-999 ? O1 EDO F 130 mLYS^F 74 61.17 17.24 52.97 61.51 17.98 52.38 60.27 15.79 51.22 60.51 16.54 50.26 60.05 16.37 52.62 58.73 17.11 52.75 2 0 7.76-999 ?-999 ?-999 ? C1 EDO F 130 mALA^F 75 60.22 14.45 51.13 60.02 13.99 52.00 59.19 13.02 49.46 58.43 12.58 50.31 60.46 13.75 49.86 61.64 12.75 49.99 2 0 6.97-999 ?-999 ?-999 ? C1 EDO F 130 mALA^F 76 58.96 12.95 48.15 59.62 13.46 47.61 58.51 11.30 46.52 59.12 11.79 45.58 57.88 12.20 47.57 56.86 13.16 46.93 2 0 8.24-999 ?-999 ?-999 ? O1 EDO F 129 mILE^F 77 58.35 9.98 46.65 58.01 9.68 47.55 57.46 9.08 44.56 56.43 8.35 44.69 58.65 9.07 45.56 59.09 7.64 46.05 3 0 9.38-999 ?-999 ?-999 ? O2 EDO F 130 mALA^F 78 57.58 9.96 43.56 58.47 10.41 43.54 56.12 9.06 41.74 54.93 8.89 41.42 56.51 10.24 42.60 56.87 11.45 41.71 2 0 9.08-999 ?-999 ?-999 ? C2 EDO F 129 mARG^F 79 57.11 8.27 41.32 58.00 8.50 41.71 58.02 6.16 40.51 59.19 6.54 40.66 56.91 7.18 40.39 56.88 7.73 38.97 2 0 11.49-999 ?-999 ?-999 ? O4 PEG G 130 mILE^F 80 57.64 4.88 40.46 56.65 4.75 40.57 58.04 2.92 39.12 56.91 2.39 39.19 58.58 3.78 40.25 58.88 2.92 41.52 3 0 9.37-999 ?-999 ?-999 ? C4 PEG G 130 mASP^F 81 58.77 2.89 38.01 59.56 3.50 38.04 59.30 0.81 37.00 60.50 0.98 37.19 58.42 2.03 36.86 58.87 2.67 35.51 2 0 6.58-999 ?-999 ?-999 ? C4 PEG G 130 mILE^F 82 58.75 -0.40 36.91 57.78 -0.38 36.66 59.28 -2.62 36.02 58.13 -3.01 35.83 59.56 -1.63 37.15 59.19 -2.35 38.53 3 0 5.32-999 ?-999 ?-999 ? C2 EDO F 128 mVAL^F 83 60.32 -3.02 35.30 61.17 -2.54 35.51 61.39 -5.05 34.46 62.53 -4.72 34.15 60.23 -4.06 34.29 60.19 -3.48 32.86 3 0 3.74-999 ?-999 ?-999 ? O2 EDO F 128 mGLY.F 84 61.06 -6.23 34.97 60.09 -6.33 35.16 63.14 -6.83 36.20 62.88 -6.50 37.35 62.03 -7.28 35.26-999.99-999.99-999.99 1 0 -3.71-999 ?-999 ?-999 ? O2 EDO F 128s mTHR.F 85 64.36 -6.78 35.66 64.37 -7.01 34.69 65.88 -4.95 36.37 66.90 -4.54 36.89 65.57 -6.44 36.40 66.78 -7.23 35.81 2 0 5.77-999 ?-999 ?-999 ? C1 EDO F 131 mALA^F 86 65.03 -4.15 35.74 64.20 -4.61 35.42 64.16 -1.90 36.11 62.98 -2.30 36.03 65.29 -2.73 35.54 65.46 -2.42 34.01 2 0 8.02-999 ?-999 ?-999 ? O2 EDO F 128 mALA^F 87 64.50 -0.72 36.62 65.48 -0.53 36.57 63.97 1.66 37.03 65.16 1.98 36.94 63.52 0.22 37.18 63.19 -0.08 38.67 2 0 8.59-999 ?-999 ?-999 ? C2 EDO F 128 mSER^F 88 62.98 2.55 37.00 62.06 2.16 36.99 62.32 4.64 37.99 61.12 4.36 38.03 63.26 3.96 36.99 63.09 4.54 35.59 2 0 11.40-999 ?-999 ?-999 ? C4 PEG G 130 mALA^F 89 62.89 5.56 38.76 63.84 5.75 38.54 62.31 7.73 39.66 63.30 8.23 39.08 62.16 6.22 39.83 62.70 5.74 41.20 2 0 12.86-999 ?-999 ?-999 ? C4 PEG G 130 mARG^F 90 61.30 8.43 40.12 60.53 7.86 40.38 61.12 10.23 41.71 60.18 9.72 42.31 61.33 9.91 40.24 60.23 10.55 39.40 2 0 9.60-999 ?-999 ?-999 ? C1 EDO F 129 mILE^F 91 62.00 11.07 42.29 62.78 11.33 41.72 61.88 13.06 43.66 62.81 13.65 43.09 61.80 11.54 43.66 62.90 11.05 44.64 3 0 7.59-999 ?-999 ?-999 ? C1 EDO F 129 mASP^F 92 60.88 13.68 44.27 60.14 13.08 44.57 61.13 15.47 45.93 60.53 14.87 46.83 60.90 15.13 44.47 59.58 15.75 44.02 2 0 -4.10-999 ?-999 ?-999 ? C1 EDO F 129s mTHR^F 93 61.98 16.48 46.18 62.32 16.98 45.39 62.28 18.32 47.72 62.86 19.05 46.94 62.35 16.80 47.53 63.77 16.32 47.89 2 0 -4.22-999 ?-999 ?-999 ? O1 EDO F 129s mASP^F 94 61.53 18.75 48.74 61.03 18.01 49.18 62.31 20.39 50.42 62.33 19.57 51.31 61.44 20.15 49.17 60.03 20.51 49.59 2 0 -4.73-999 ?-999 ?-999 ? O1 EDO F 129s mASP^F 95 62.97 21.55 50.49 63.02 22.02 49.61 64.66 21.18 52.28 64.69 20.85 53.47 63.56 22.08 51.75 62.49 22.28 52.84 2 0 8.20-999 ?-999 ?-999 ? O1 EDO F 129 mILE^F 96 65.54 20.77 51.37 65.32 21.05 50.44 67.93 20.89 51.58 68.28 21.27 50.46 66.71 19.98 51.74 66.81 18.67 50.92 3 0 9.36-999 ?-999 ?-999 ? O1 EDO F 129 mSER.F 97 68.54 21.26 52.72 68.19 20.79 53.53 69.37 23.50 51.90 70.26 23.98 51.21 69.62 22.25 52.77 70.96 21.60 52.41 2 0 12.11-999 ?-999 ?-999 ? O1 EDO F 132 mGLY.F 98 68.14 24.01 51.96 67.53 23.50 52.57 67.37 24.97 49.74 67.11 25.93 49.02 67.72 25.20 51.21-999.99-999.99-999.99 1 0 11.29-999 ?-999 ?-999 ? O1 EDO F 129 mPHE^F 99 67.36 23.70 49.31 67.58 23.04 50.03 65.75 22.58 47.70 65.22 21.92 48.63 67.07 23.33 47.92 68.16 22.41 47.36 3 0 8.21-999 ?-999 ?-999 ? O1 EDO F 129 mARG^F 100 65.20 22.73 46.49 65.60 23.49 45.99 64.71 21.14 44.76 65.31 21.75 43.89 64.12 21.88 45.95 62.91 22.74 45.52 2 0 -4.47-999 ?-999 ?-999 ? O1 EDO F 129s mPHE^F 101 64.58 19.81 44.73 64.10 19.46 45.54 64.00 18.10 43.04 63.07 17.74 43.77 65.10 18.97 43.60 66.23 18.03 44.05 3 0 -4.48-999 ?-999 ?-999 ? O1 EDO F 129s mTHR^F 102 64.11 17.78 41.75 64.67 18.42 41.21 64.64 15.70 40.72 65.59 16.16 40.04 63.48 16.60 41.18 62.49 16.90 40.01 2 0 -4.35-999 ?-999 ?-999 ? C1 EDO F 129s mASP^F 103 64.62 14.46 41.17 63.84 14.27 41.77 65.05 12.37 39.99 63.87 11.97 40.23 65.67 13.48 40.83 66.22 12.79 42.07 2 0 7.95-999 ?-999 ?-999 ? C1 EDO F 129 mPHE^F 104 65.81 11.88 39.01 66.64 12.41 38.84 66.55 9.63 38.48 67.74 9.92 38.38 65.46 10.68 38.27 65.28 10.98 36.78 3 0 10.89-999 ?-999 ?-999 ? C1 EDO F 129 mPHE^F 105 66.12 8.39 38.73 65.13 8.28 38.68 66.84 6.12 38.11 65.69 5.71 37.85 67.04 7.30 39.04 66.78 6.75 40.46 3 0 13.28-999 ?-999 ?-999 ? O1 EDO F 132 mASN^F 106 67.94 5.55 37.65 68.77 6.10 37.79 68.47 3.21 37.99 69.57 3.40 38.50 67.93 4.24 37.00 68.80 4.26 35.75 2 0 14.47-999 ?-999 ?-999 ? C2 EDO F 128 mLEU^F 107 67.73 2.11 38.19 66.89 2.10 37.66 68.11 -0.32 38.36 67.26 -0.55 37.50 68.11 1.03 39.08 67.16 0.91 40.28 3 0 11.32-999 ?-999 ?-999 ? O1 EDO F 131 mLEU^F 108 69.01 -1.19 38.79 69.68 -0.82 39.43 68.99 -3.51 39.53 69.52 -3.22 40.60 69.01 -2.56 38.37 70.25 -2.80 37.50 3 0 7.88-999 ?-999 ?-999 ? O1 EDO F 131 mLYS^F 109 68.38 -4.68 39.30 67.98 -4.77 38.39 69.51 -6.65 40.12 69.48 -7.59 39.32 68.31 -5.73 40.30 67.00 -6.50 40.21 2 0 -4.51-999 ?-999 ?-999 ? O1 EDO F 131s mVAL^F 110 70.55 -6.36 40.88 70.33 -5.66 41.56 72.04 -8.00 41.90 72.04 -7.63 43.08 71.88 -7.00 40.76 72.99 -5.95 40.78 3 0 4.11-999 ?-999 ?-999 ? O1 EDO F 131 mGLU.F 111 72.17 -9.27 41.53 72.13 -9.40 40.54 71.25 -10.38 43.52 71.48 -10.59 44.71 72.35 -10.37 42.49 73.75 -10.32 43.13 2 0 -3.69-999 ?-999 ?-999 ? O1 EDO F 131s mGLY.F 112 70.03 -10.13 43.04 70.00 -9.88 42.07 68.55 -8.94 44.65 67.55 -8.91 45.34 68.86 -10.20 43.88-999.99-999.99-999.99 1 0 -3.37-999 ?-999 ?-999 ? O1 EDO F 131s mLYS^F 113 69.40 -7.91 44.56 70.18 -8.11 43.96 69.24 -5.40 44.30 70.09 -5.29 43.44 69.23 -6.62 45.25 70.32 -6.44 46.32 2 0 5.89-999 ?-999 ?-999 ? O1 EDO F 131 mTRP^F 114 68.31 -4.48 44.50 67.72 -4.69 45.28 69.26 -2.29 44.03 69.60 -2.15 45.21 68.16 -3.27 43.67 66.80 -2.61 43.86 3 0 7.63-999 ?-999 ?-999 ? O1 EDO F 131 mTHR^F 115 69.82 -1.66 43.02 69.40 -1.88 42.14 70.76 0.38 42.21 70.39 0.13 41.06 70.92 -0.73 43.19 72.32 -1.46 43.04 2 0 9.92-999 ?-999 ?-999 ? O1 EDO F 131 mVAL^F 116 71.06 1.60 42.63 71.27 1.66 43.60 72.37 2.78 40.89 73.49 2.69 41.45 71.07 2.73 41.72 70.96 4.07 42.49 3 0 13.06-999 ?-999 ?-999 ? O1 EDO F 131 mVAL^F 117 72.24 2.90 39.57 71.29 2.85 39.24 73.53 4.53 38.14 74.57 4.93 37.68 73.42 3.10 38.70 73.56 2.04 37.60 3 0 12.85-999 ?-999 ?-999 ? O1 EDO E 129 mSER^F 118 72.43 5.30 38.17 71.61 4.85 38.53 71.43 7.54 38.40 70.23 7.17 38.48 72.48 6.68 37.69 72.19 6.75 36.17 2 0 11.50-999 ?-999 ?-999 ? O2 EDO F 132 mLYS^F 119 71.87 8.68 38.89 72.87 8.75 38.94 71.23 10.97 38.51 72.40 11.39 38.30 70.97 9.73 39.33 71.15 10.02 40.84 2 0 9.24-999 ?-999 ?-999 ? O1 EDO F 132 mILE^F 120 70.15 11.57 38.04 69.31 11.03 38.07 69.21 13.77 38.32 68.26 13.27 38.98 70.19 12.91 37.52 69.88 13.02 35.98 3 0 8.57-999 ?-999 ?-999 ? O1 EDO F 132 mTYR^F 121 69.41 15.07 38.25 70.16 15.36 37.66 68.36 17.30 38.28 69.16 17.71 37.41 68.55 15.99 38.99 69.12 16.27 40.40 3 0 7.83-999 ?-999 ?-999 ? O1 EDO F 132 mHIS^F 122 67.25 17.94 38.64 66.63 17.37 39.19 66.80 20.11 39.57 66.05 19.70 40.46 66.97 19.32 38.29 65.73 19.49 37.43 3 0 8.15-999 ?-999 ?-999 ? C1 EDO F 129 mTHR^F 123 67.49 21.24 39.65 68.05 21.43 38.84 66.42 23.20 40.53 66.57 23.94 39.55 67.43 22.13 40.83 68.78 22.76 41.14 2 0 7.98-999 ?-999 ?-999 ? C1 EDO F 129 mHIS.F 124 65.38 23.30 41.36 65.41 22.68 42.14 64.72 25.61 41.66 65.45 25.67 42.64 64.31 24.25 41.10 63.02 23.84 41.79 3 0 -6.84-999 ?-999 ?-999 ? C1 EDO F 129s mPRO.F 125 64.25 26.69 41.04 63.77 26.49 40.19 63.48 28.28 42.75 63.76 27.86 43.87 64.43 28.05 41.58 64.03 28.94 40.41 3 0 9.93-999 ?-999 ?-999 ? O1 EDO F 129 mASN.G 3 50.58 28.99 45.86 49.94 29.43 46.50 52.15 27.07 45.50 53.29 27.08 45.98 51.52 28.34 44.91 52.61 29.33 44.49 2 0 8.33-999 ?-999 ?-999 ? C1 EDO G 129 mTHR.G 4 51.41 25.96 45.43 50.54 26.09 44.94 52.90 23.91 45.19 52.98 24.04 43.96 51.84 24.67 46.01 50.65 23.74 46.14 2 0 -5.79-999 ?-999 ?-999 ? C1 EDO G 129s mTHR~G 5 53.69 23.07 45.87 53.48 23.03 46.85 54.24 20.91 44.83 53.15 20.49 45.27 54.76 22.29 45.25 55.96 22.09 46.20 2 0 5.87-999 ?-999 ?-999 ? C2 EDO F 129 mTYR~G 6 54.99 20.22 43.96 55.76 20.72 43.57 54.55 17.97 44.94 53.63 17.17 45.10 54.67 18.83 43.64 55.68 18.20 42.63 3 0 -4.38-999 ?-999 ?-999 ? C2 EDO F 129s mVAL~G 7 55.50 18.15 45.86 56.15 18.88 45.65 54.32 17.58 47.94 53.72 16.65 48.41 55.55 17.32 47.08 56.85 17.51 47.90 3 0 5.66-999 ?-999 ?-999 ? C2 EDO F 129 mGLN~G 8 53.94 18.84 48.11 54.58 19.50 47.73 51.47 18.49 48.22 50.66 17.90 48.96 52.70 19.19 48.81 52.50 20.71 48.82 2 0 5.31-999 ?-999 ?-999 ? C2 EDO G 129 mGLU~G 9 51.33 18.51 46.89 52.07 18.95 46.38 50.19 16.42 46.35 49.18 15.77 46.56 50.15 17.93 46.29 49.96 18.42 44.85 2 0 -4.62-999 ?-999 ?-999 ? O2 EDO G 129s mTYR~G 10 51.37 15.87 46.15 52.08 16.53 45.90 51.08 13.88 47.66 50.34 12.88 47.74 51.57 14.42 46.30 53.08 14.11 46.15 3 0 7.88-999 ?-999 ?-999 ? O2 EDO G 129 mHIS~G 11 51.53 14.56 48.71 52.18 15.27 48.45 49.60 14.27 50.22 49.03 13.31 50.72 51.12 14.32 50.10 51.65 15.44 50.99 3 0 7.45-999 ?-999 ?-999 ? C2 EDO G 129 mALA~G 12 48.97 15.34 49.74 49.59 16.03 49.36 46.81 14.33 49.08 45.83 13.75 49.61 47.53 15.50 49.76 47.13 16.83 49.14 2 0 -5.06-999 ?-999 ?-999 ? O2 EDO G 129s mILE~G 13 47.29 13.96 47.90 48.09 14.48 47.61 46.91 11.54 47.78 46.00 10.73 47.78 46.70 12.90 47.12 47.19 12.87 45.65 3 0 7.58-999 ?-999 ?-999 ? O2 EDO G 129 mVAL~G 14 48.08 11.31 48.35 48.75 12.04 48.23 47.40 9.94 50.29 46.89 8.88 50.56 48.34 10.06 49.08 49.84 9.92 49.49 3 0 10.42-999 ?-999 ?-999 ? O2 EDO G 129 mGLU~G 15 47.12 11.04 50.96 47.62 11.84 50.66 44.76 10.52 51.60 44.14 9.70 52.26 46.13 11.03 52.05 45.99 12.42 52.65 2 0 10.02-999 ?-999 ?-999 ? O2 EDO G 129 mVAL~G 16 44.32 10.98 50.44 44.92 11.67 50.02 43.16 9.06 49.44 42.27 8.27 49.76 43.08 10.53 49.85 42.72 11.42 48.59 3 0 10.62-999 ?-999 ?-999 ? O2 EDO G 129 mLEU~G 17 44.19 8.71 48.68 44.81 9.46 48.47 44.53 6.34 49.36 44.11 5.18 49.22 44.36 7.35 48.21 45.50 7.25 47.19 3 0 13.25-999 ?-999 ?-999 ? O2 EDO G 129 mSER~G 18 45.13 6.77 50.46 45.42 7.73 50.42 43.97 5.48 52.29 43.87 4.45 52.93 45.32 5.88 51.63 46.27 6.54 52.65 2 0 14.89-999 ?-999 ?-999 ? O2 EDO G 129 mLYS~G 19 42.93 6.31 52.14 43.18 7.18 51.72 41.01 4.86 51.67 40.34 3.98 52.14 41.57 5.95 52.56 40.64 7.14 52.48 2 0 15.89-999 ?-999 ?-999 ? O2 EDO G 129 mTYR~G 20 41.26 4.95 50.36 41.72 5.79 50.08 41.54 2.56 49.81 40.89 1.51 49.92 40.87 3.89 49.44 41.22 4.32 47.98 3 0 16.09-999 ?-999 ?-999 ? C1 EDO D 129 mASN~G 21 42.85 2.60 50.03 43.27 3.50 49.99 43.07 0.75 51.66 42.90 -0.44 51.77 43.59 1.38 50.32 45.10 1.64 50.39 2 0 14.95-999 ?-999 ?-999 ? O2 EDO D 129 mGLU~G 22 42.88 1.60 52.67 43.08 2.55 52.43 40.97 0.58 53.91 40.66 -0.45 54.49 42.42 1.15 53.99 42.52 2.32 54.96 2 0 11.95-999 ?-999 ?-999 ? O2 EDO D 129 mGLY~G 23 40.08 1.24 53.17 40.45 2.07 52.75 38.72 -0.58 52.28 37.95 -1.47 52.61 38.70 0.76 52.98-999.99-999.99-999.99 1 0 10.90-999 ?-999 ?-999 ? C1 EDO D 129 mGLY~G 24 39.65 -0.75 51.34 40.21 0.06 51.16 40.22 -3.17 51.56 39.61 -4.28 51.55 39.81 -2.04 50.66-999.99-999.99-999.99 1 0 11.52-999 ?-999 ?-999 ? C1 EDO D 129 mLYS~G 25 41.24 -2.91 52.37 41.54 -1.95 52.32 40.89 -4.28 54.35 40.80 -5.43 54.73 41.85 -3.90 53.23 43.15 -3.32 53.82 2 0 9.55-999 ?-999 ?-999 ? O2 EDO D 129 mLYS~G 26 40.16 -3.29 54.86 40.33 -2.39 54.46 37.83 -3.97 55.40 36.98 -4.34 56.19 39.19 -3.52 55.92 39.08 -2.28 56.83 2 0 6.33-999 ?-999 ?-999 ? O2 EDO D 129 mALA~G 27 37.64 -3.95 54.07 38.46 -3.69 53.56 35.27 -3.45 54.03 34.24 -3.96 54.49 36.37 -4.29 53.41 36.07 -5.79 53.53 2 0 6.98-999 ?-999 ?-999 ? C1 EDO D 129 mASP~G 28 35.51 -2.14 54.05 36.37 -1.88 53.63 34.49 0.02 53.71 35.39 0.85 53.68 34.58 -1.18 54.65 35.09 -0.74 56.03 2 0 7.39-999 ?-999 ?-999 ? C1 EDO D 129 mSER~G 29 33.39 0.13 52.99 32.68 -0.55 53.18 33.21 2.55 52.65 33.56 3.54 52.01 33.27 1.18 51.99 32.03 0.97 51.08 2 0 10.96-999 ?-999 ?-999 ? O1 EDO D 129 mTHR~G 30 32.79 2.64 53.91 32.60 1.76 54.36 34.00 4.62 54.69 34.07 5.85 54.67 32.64 3.95 54.55 31.94 3.90 55.94 2 0 11.56-999 ?-999 ?-999 ? O1 EDO D 129 mILE~G 31 35.07 3.83 54.81 34.85 2.85 54.82 36.91 4.99 53.60 37.52 6.07 53.59 36.44 4.36 54.92 37.45 3.29 55.39 3 0 12.18-999 ?-999 ?-999 ? C1 EDO D 129 mMETG 32 36.65 4.31 52.49 36.16 3.45 52.64 36.12 5.86 50.53 36.57 6.69 49.67 37.03 4.79 51.16 37.23 3.60 50.22 2 0 14.50-999 ?-999 ?-999 ? C1 EDO D 129 mARG~G 33 34.84 5.86 50.93 34.62 5.20 51.65 34.35 8.25 50.23 34.13 8.88 49.18 33.87 6.78 50.35 32.55 6.69 51.13 2 0 16.25-999 ?-999 ?-999 ? O1 EDO D 129 mPRO.G 34 34.97 8.81 51.29 35.09 8.21 52.09 36.39 10.53 50.08 36.54 11.70 49.72 35.42 10.22 51.22 36.10 10.44 52.58 3 0 15.55-999 ?-999 ?-999 ? O2 EDO G 129 mALA.G 35 37.04 9.51 49.54 36.81 8.62 49.93 37.35 9.97 47.09 38.01 10.44 46.19 38.02 9.70 48.45 38.99 8.47 48.35 2 0 13.86-999 ?-999 ?-999 ? O2 EDO G 129 mPHE^G 36 36.06 9.70 46.98 35.61 9.45 47.84 34.28 10.87 45.59 33.46 11.10 46.49 35.36 9.77 45.71 34.68 8.46 45.45 3 0 12.64-999 ?-999 ?-999 ? C2 EDO H 128 mSER^G 37 34.24 11.47 44.42 35.00 11.24 43.81 31.88 11.58 43.95 31.84 10.38 43.62 33.18 12.37 44.04 33.50 13.00 42.67 2 0 9.01-999 ?-999 ?-999 ? C2 EDO H 128 mSER^G 38 30.80 12.27 44.25 31.00 13.15 44.68 29.21 11.40 42.49 28.33 10.58 42.22 29.44 11.77 43.97 28.42 12.78 44.43 2 0 8.21-999 ?-999 ?-999 ? C2 EDO H 128 mGLN^G 39 30.04 11.95 41.58 30.73 12.56 41.97 30.91 10.62 39.68 31.02 10.33 38.46 29.94 11.70 40.15 30.22 12.99 39.40 2 0 -5.96-999 ?-999 ?-999 ? C2 EDO H 128s mALA^G 40 31.65 10.04 40.64 31.41 10.29 41.58 32.16 7.87 39.67 31.05 7.46 40.02 32.74 9.13 40.29 33.57 8.78 41.50 2 0 9.18-999 ?-999 ?-999 ? C2 EDO H 128 mTHR^G 41 32.93 7.27 38.75 33.75 7.79 38.52 33.69 4.95 38.35 34.86 5.26 38.70 32.61 5.99 38.14 32.38 6.12 36.62 2 0 11.66-999 ?-999 ?-999 ? C2 EDO H 128 mILE^G 42 33.28 3.70 38.15 32.30 3.60 37.97 33.90 1.69 36.99 32.76 1.38 36.70 34.17 2.57 38.20 34.06 1.71 39.50 3 0 15.41-999 ?-999 ?-999 ? C2 EDO H 128 mPHE^G 43 34.96 1.29 36.31 35.82 1.68 36.64 36.04 -0.58 35.18 37.18 -0.24 35.49 34.88 0.38 35.18 34.80 1.11 33.80 3 0 16.34-999 ?-999 ?-999 ? O2 EDO G 128 mGLY^G 44 35.72 -1.80 34.79 34.74 -1.98 34.85 36.10 -3.60 33.20 35.03 -3.27 32.64 36.70 -2.77 34.33-999.99-999.99-999.99 1 0 12.95-999 ?-999 ?-999 ? O2 EDO G 128 mVAL^G 45 36.80 -4.68 32.85 37.67 -4.77 33.34 36.05 -6.98 32.49 36.86 -7.49 33.27 36.34 -5.62 31.85 37.40 -5.74 30.76 3 0 12.08-999 ?-999 ?-999 ? O2 EDO G 128 mASP.G 46 34.89 -7.55 32.18 34.34 -7.03 31.52 35.16 -10.00 32.04 36.03 -9.80 31.20 34.48 -8.83 32.76 32.92 -8.95 32.88 2 0 13.05-999 ?-999 ?-999 ? O2 EDO G 128 mVAL.G 47 34.78 -11.23 32.40 34.02 -11.25 33.04 35.11 -12.67 30.38 35.88 -13.34 29.68 35.44 -12.42 31.87 35.11 -13.67 32.74 3 0 12.38-999 ?-999 ?-999 ? O2 EDO G 128 mASP.G 48 33.99 -12.12 29.90 33.40 -11.74 30.62 34.19 -10.86 27.73 33.71 -10.54 26.63 33.65 -12.09 28.46 32.14 -12.11 28.29 2 0 14.92-999 ?-999 ?-999 ? O2 EDO G 128 mASN.G 49 35.15 -10.16 28.33 35.40 -10.53 29.23 34.82 -7.80 27.55 35.06 -6.91 26.74 35.78 -8.98 27.74 36.43 -9.31 26.39 2 0 13.17-999 ?-999 ?-999 ? O2 EDO G 128 mLYS.G 50 33.75 -7.79 28.32 33.70 -8.54 28.98 32.92 -5.70 29.30 33.33 -6.02 30.42 32.74 -6.75 28.20 31.32 -7.34 28.26 2 0 16.05-999 ?-999 ?-999 ? O2 EDO G 128 mLEU^G 51 32.60 -4.46 28.97 32.31 -4.35 28.02 31.68 -3.62 31.03 30.50 -3.88 30.77 32.68 -3.37 29.92 32.37 -2.04 29.22 3 0 16.63-999 ?-999 ?-999 ? O2 EDO G 128 mTHR^G 52 32.15 -3.48 32.26 33.13 -3.27 32.30 31.65 -2.48 34.43 32.81 -2.12 34.66 31.34 -3.62 33.43 31.53 -5.01 34.09 2 0 17.31-999 ?-999 ?-999 ? O2 EDO G 128 mGLY^G 53 30.60 -1.87 34.96 29.72 -2.16 34.57 29.64 0.14 35.86 28.57 -0.17 35.35 30.73 -0.89 36.01-999.99-999.99-999.99 1 0 17.81-999 ?-999 ?-999 ? O2 EDO H 128 mGLY^G 54 29.94 1.34 36.31 30.90 1.44 36.57 29.32 3.33 37.59 30.51 3.54 37.89 28.97 2.42 36.41-999.99-999.99-999.99 1 0 14.37-999 ?-999 ?-999 ? O2 EDO H 128 mPRO^G 55 28.30 3.90 38.22 27.42 3.67 37.82 29.25 4.07 40.45 29.13 2.84 40.62 28.44 4.78 39.39 26.98 5.02 39.83 3 0 12.34-999 ?-999 ?-999 ? C2 EDO H 128 mILE~G 56 30.08 4.84 41.15 30.02 5.81 40.91 30.27 3.56 43.31 30.86 2.71 43.96 31.00 4.28 42.17 31.94 5.40 42.68 3 0 13.66-999 ?-999 ?-999 ? C2 EDO H 128 mGLN~G 57 28.98 3.85 43.54 28.63 4.62 43.01 28.33 1.58 44.28 28.32 0.79 45.24 28.17 3.09 44.50 26.68 3.46 44.45 2 0 15.51-999 ?-999 ?-999 ? C2 EDO H 128 mGLY~G 58 28.48 1.19 43.03 28.46 1.93 42.36 29.90 -0.85 43.31 29.86 -2.03 43.73 28.67 -0.22 42.69-999.99-999.99-999.99 1 0 17.94-999 ?-999 ?-999 ? C2 EDO H 128 mLEU~G 59 31.00 -0.09 43.35 30.91 0.81 42.91 31.93 -0.70 45.48 32.30 -1.73 46.08 32.22 -0.53 43.99 33.38 0.47 43.83 3 0 16.90-999 ?-999 ?-999 ? C1 EDO D 129 mPHE~G 60 31.31 0.32 46.08 31.02 1.05 45.46 30.29 -0.92 47.92 30.55 -1.55 48.97 31.11 0.31 47.52 30.43 1.60 48.00 3 0 14.29-999 ?-999 ?-999 ? O1 EDO D 129 mASP~G 61 29.28 -1.25 47.11 29.16 -0.64 46.33 29.20 -3.78 47.29 28.99 -4.64 48.15 28.44 -2.42 47.35 27.23 -2.42 46.40 2 0 14.05-999 ?-999 ?-999 ? O1 EDO D 129 mVAL~G 62 30.08 -3.94 46.31 30.06 -3.22 45.63 31.94 -5.13 47.50 32.11 -6.18 48.10 31.00 -5.10 46.27 31.84 -5.14 44.96 3 0 13.82-999 ?-999 ?-999 ? C1 EDO D 129 mILE~G 63 32.53 -3.99 47.86 32.30 -3.21 47.28 32.71 -4.40 50.30 33.24 -5.18 51.10 33.45 -3.94 49.02 34.05 -2.53 49.22 3 0 10.96-999 ?-999 ?-999 ? C1 EDO D 129 mASP~G 64 31.48 -3.96 50.46 31.14 -3.42 49.69 30.05 -5.61 51.69 29.94 -6.22 52.74 30.71 -4.24 51.67 29.63 -3.17 51.85 2 0 8.95-999 ?-999 ?-999 ? O1 EDO D 129 mASN~G 65 29.62 -6.09 50.54 29.88 -5.53 49.75 29.61 -8.55 50.04 29.21 -9.65 50.40 28.84 -7.32 50.46 27.67 -7.14 49.50 2 0 10.57-999 ?-999 ?-999 ? O1 EDO D 129 mVAL~G 66 30.70 -8.37 49.30 30.93 -7.40 49.16 32.86 -9.59 49.38 33.31 -10.68 49.68 31.48 -9.47 48.74 31.66 -9.26 47.20 3 0 11.57-999 ?-999 ?-999 ? C1 EDO D 129 mPHE.G 67 33.57 -8.48 49.56 33.10 -7.62 49.36 34.96 -9.04 51.50 33.97 -8.90 52.23 34.93 -8.57 50.04 35.68 -7.22 49.87 3 0 9.79-999 ?-999 ?-999 ? C1 EDO D 129 mHIS.G 68 36.12 -9.57 51.89 36.78 -9.65 51.14 37.56 -9.13 53.73 38.42 -8.76 52.90 36.40 -9.99 53.26 36.76 -11.49 53.32 3 0 7.50-999 ?-999 ?-999 ? C1 EDO D 129 mPRO.G 69 37.60 -8.80 55.03 36.80 -9.05 55.58 40.06 -8.86 55.17 40.10 -10.08 55.24 38.77 -8.11 55.56 38.54 -8.13 57.08 3 0 -5.63-999 ?-999 ?-999 ? O2 EDO D 129s mSER.G 70 41.10 -8.12 54.77 40.96 -7.13 54.87 43.54 -8.20 54.96 44.24 -7.30 54.48 42.32 -8.72 54.23 42.40 -8.42 52.73 2 0 8.79-999 ?-999 ?-999 ? O2 EDO D 129 mPRO.G 71 43.81 -8.77 56.14 43.18 -9.50 56.43 46.29 -8.35 56.13 47.11 -7.46 56.31 44.97 -8.32 56.91 45.00 -9.29 58.10 3 0 9.32-999 ?-999 ?-999 ? O2 EDO D 129 mGLU.G 72 46.48 -9.33 55.24 45.70 -9.95 55.12 47.85 -8.61 53.22 48.89 -8.63 52.55 47.75 -9.46 54.52 48.04 -10.95 54.25 2 0 13.01-999 ?-999 ?-999 ? O2 EDO D 129 mALA.G 73 46.81 -7.84 52.89 46.04 -7.90 53.53 47.94 -6.00 51.70 48.22 -5.40 52.74 46.81 -7.00 51.67 45.48 -6.26 51.49 2 0 13.61-999 ?-999 ?-999 ? O2 EDO D 129 mLYS^G 74 48.62 -5.86 50.58 48.29 -6.45 49.84 49.57 -4.08 49.21 49.35 -4.63 48.13 49.74 -4.91 50.46 51.07 -5.66 50.44 2 0 12.23-999 ?-999 ?-999 ? O1 PEG G 130 mALA^G 75 49.59 -2.76 49.36 49.81 -2.45 50.29 50.59 -1.02 48.00 51.37 -0.75 48.90 49.33 -1.85 48.26 48.19 -0.93 48.58 2 0 10.64-999 ?-999 ?-999 ? O1 PEG G 130 mALA^G 76 50.79 -0.67 46.75 50.14 -1.08 46.12 51.26 1.29 45.43 50.65 0.96 44.43 51.86 0.23 46.32 52.92 -0.54 45.54 2 0 9.62-999 ?-999 ?-999 ? O1 PEG G 130 mILE^G 77 51.43 2.56 45.81 51.83 2.64 46.72 52.28 3.92 44.02 53.31 4.55 44.31 51.09 3.71 44.98 50.67 4.95 45.81 3 0 11.04-999 ?-999 ?-999 ? O1 PEG G 130 mALA^G 78 52.15 3.27 42.88 51.24 2.87 42.76 53.60 4.49 41.27 54.78 4.73 40.95 53.22 3.15 41.90 52.80 2.17 40.79 2 0 9.03-999 ?-999 ?-999 ? C4 PEG G 130 mARG^G 79 52.62 5.36 41.08 51.75 5.09 41.49 51.70 7.53 40.65 50.54 7.09 40.72 52.82 6.59 40.34 52.85 6.33 38.83 2 0 10.56-999 ?-999 ?-999 ? O4 PEG G 130 mILE^G 80 52.06 8.79 40.85 53.04 8.89 41.00 51.67 11.02 39.93 52.78 11.54 40.14 51.12 9.92 40.86 50.86 10.49 42.30 3 0 11.84-999 ?-999 ?-999 ? O2 EDO F 129 mASP^G 81 50.93 11.31 38.87 50.14 10.71 38.78 50.36 13.58 38.33 49.17 13.37 38.51 51.24 12.41 37.93 50.75 12.02 36.53 2 0 10.55-999 ?-999 ?-999 ? O2 EDO F 129 mILE^G 82 50.90 14.78 38.45 51.87 14.82 38.20 50.39 17.09 38.02 51.54 17.57 37.90 50.12 15.91 38.92 50.46 16.33 40.40 3 0 9.42-999 ?-999 ?-999 ? O2 EDO F 129 mVAL^G 83 49.32 17.57 37.40 48.48 17.05 37.52 48.24 19.68 36.98 47.08 19.43 36.60 49.39 18.77 36.61 49.37 18.47 35.10 3 0 10.44-999 ?-999 ?-999 ? O2 EDO F 129 mGLY.G 84 48.60 20.73 37.73 49.57 20.76 37.94 46.54 21.13 39.08 46.79 20.61 40.15 47.65 21.72 38.22-999.99-999.99-999.99 1 0 10.38-999 ?-999 ?-999 ? O2 EDO G 129 mTHR.G 85 45.33 21.21 38.57 45.30 21.63 37.66 43.79 19.26 38.90 42.77 18.75 39.38 44.13 20.73 39.24 42.91 21.59 38.85 2 0 9.64-999 ?-999 ?-999 ? O2 EDO G 129 mALA^G 86 44.60 18.65 38.04 45.36 19.22 37.75 45.54 16.36 37.96 46.71 16.77 38.03 44.38 17.26 37.56 44.21 17.24 36.06 2 0 11.62-999 ?-999 ?-999 ? O2 EDO G 129 mALA^G 87 45.22 15.10 38.18 44.24 14.91 38.04 45.74 12.71 38.15 44.53 12.41 38.01 46.19 14.10 38.57 46.42 14.10 40.11 2 0 11.74-999 ?-999 ?-999 ? O2 EDO G 129 mSER^G 88 46.72 11.85 37.94 47.64 12.24 37.99 47.42 9.56 38.43 48.65 9.76 38.40 46.45 10.45 37.65 46.60 10.19 36.16 2 0 14.68-999 ?-999 ?-999 ? O2 EDO G 129 mALA^G 89 46.86 8.53 39.07 45.88 8.44 38.87 47.40 6.20 39.55 46.33 5.82 39.01 47.60 7.64 39.97 47.15 7.80 41.41 2 0 12.74-999 ?-999 ?-999 ? O4 PEG G 130 mARG^G 90 48.42 5.41 39.82 49.23 5.92 40.11 48.59 3.35 41.07 49.59 3.68 41.74 48.37 3.95 39.70 49.48 3.45 38.77 2 0 -9.61-999 ?-999 ?-999 ? O1 PEG G 130s mILE^G 91 47.73 2.40 41.46 46.96 2.26 40.83 47.86 0.18 42.37 46.92 -0.23 41.69 47.93 1.65 42.72 46.86 1.97 43.79 3 0 8.73-999 ?-999 ?-999 ? O1 PEG G 130 mASP^G 92 48.86 -0.57 42.79 49.61 -0.04 43.17 48.60 -2.66 44.09 49.20 -2.24 45.06 48.86 -2.03 42.69 50.18 -2.52 42.13 2 0 -5.87-999 ?-999 ?-999 ? O1 PEG G 130s mTHR^G 93 47.78 -3.71 44.16 47.46 -4.04 43.27 47.46 -5.84 45.32 46.94 -6.39 44.37 47.40 -4.31 45.44 46.00 -3.88 45.94 2 0 8.16-999 ?-999 ?-999 ? O1 PEG G 130 mASP^G 94 48.19 -6.47 46.23 48.65 -5.84 46.85 47.44 -8.45 47.47 47.31 -7.77 48.49 48.31 -7.94 46.32 49.76 -8.34 46.67 2 0 8.99-999 ?-999 ?-999 ? O1 PEG G 130 mASP^G 95 46.90 -9.65 47.32 46.97 -10.01 46.39 45.11 -9.58 49.10 44.99 -9.55 50.34 46.24 -10.37 48.43 47.30 -10.80 49.45 2 0 12.47-999 ?-999 ?-999 ? O1 PEG G 130 mILE^G 96 44.27 -8.97 48.27 44.55 -9.01 47.31 41.85 -9.19 48.40 41.48 -9.34 47.23 43.07 -8.30 48.75 42.97 -6.81 48.23 3 0 13.59-999 ?-999 ?-999 ? O2 EDO D 129 mSER.G 97 41.28 -9.80 49.45 41.71 -9.58 50.32 40.35 -11.77 48.22 39.42 -12.14 47.50 40.13 -10.69 49.32 38.85 -9.84 49.12 2 0 12.42-999 ?-999 ?-999 ? O2 EDO D 129 mGLY.G 98 41.58 -12.28 48.12 42.24 -11.89 48.77 42.37 -12.80 45.79 42.67 -13.59 44.88 41.92 -13.31 47.15-999.99-999.99-999.99 1 0 14.82-999 ?-999 ?-999 ? O2 EDO G 128 mPHE^G 99 42.39 -11.47 45.63 42.24 -10.95 46.47 43.96 -10.07 44.29 44.50 -9.69 45.33 42.63 -10.85 44.33 41.54 -9.84 44.01 3 0 11.61-999 ?-999 ?-999 ? O2 EDO G 128 mARG^G 100 44.51 -9.92 43.07 44.10 -10.52 42.39 44.98 -8.01 41.74 44.32 -8.44 40.78 45.58 -8.97 42.76 46.82 -9.68 42.16 2 0 -8.22-999 ?-999 ?-999 ? O1 PEG G 130s mPHE^G 101 45.15 -6.71 41.99 45.64 -6.52 42.84 45.76 -4.64 40.76 46.68 -4.40 41.54 44.69 -5.67 41.09 43.56 -4.85 41.71 3 0 7.21-999 ?-999 ?-999 ? O1 PEG G 130 mTHR^G 102 45.57 -4.02 39.59 44.98 -4.53 38.96 45.00 -1.81 38.97 44.11 -2.12 38.17 46.15 -2.75 39.24 47.12 -2.83 38.03 2 0 -5.76-999 ?-999 ?-999 ? O1 PEG G 130s mASP^G 103 45.02 -0.67 39.63 45.82 -0.59 40.22 44.60 1.63 38.93 45.74 2.01 39.27 43.99 0.38 39.53 43.50 0.74 40.94 2 0 9.23-999 ?-999 ?-999 ? O1 PEG G 130 mPHE^G 104 43.88 2.29 38.04 43.09 1.77 37.70 43.10 4.64 38.00 41.91 4.38 37.81 44.20 3.66 37.61 44.39 3.70 36.10 3 0 11.31-999 ?-999 ?-999 ? O1 PEG G 130 mPHE^G 105 43.51 5.79 38.51 44.50 5.91 38.49 42.88 8.10 38.35 44.02 8.47 38.14 42.64 6.78 39.03 42.90 7.03 40.52 3 0 14.73-999 ?-999 ?-999 ? O1 PEG G 130 mASN^G 106 41.80 8.77 38.03 40.96 8.22 38.09 41.23 10.95 38.81 40.10 10.69 39.30 41.78 10.15 37.64 40.88 10.35 36.43 2 0 14.68-999 ?-999 ?-999 ? C2 EDO H 128 mLEU^G 107 41.99 11.95 39.22 42.84 12.03 38.71 41.62 14.32 39.90 42.48 14.77 39.09 41.60 12.86 40.31 42.54 12.70 41.52 3 0 12.28-999 ?-999 ?-999 ? O2 EDO G 129 mLEU^G 108 40.73 15.07 40.52 40.08 14.55 41.08 40.66 17.21 41.73 40.15 16.69 42.73 40.70 16.52 40.40 39.51 16.98 39.57 3 0 10.87-999 ?-999 ?-999 ? O2 EDO G 129 mLYS^G 109 41.26 18.38 41.74 41.65 18.66 40.86 40.11 20.09 42.95 40.13 21.17 42.35 41.34 19.18 42.93 42.64 19.96 42.96 2 0 -7.92-999 ?-999 ?-999 ? O2 EDO G 129s mVAL^G 110 39.06 19.64 43.63 39.24 18.79 44.11 37.62 21.12 44.93 37.75 20.53 46.02 37.76 20.35 43.64 36.59 19.41 43.48 3 0 10.32-999 ?-999 ?-999 ? O2 EDO G 129 mGLU.G 111 37.44 22.43 44.81 37.37 22.74 43.86 38.46 23.06 47.00 38.19 22.93 48.21 37.35 23.33 45.98 35.97 23.21 46.63 2 0 9.55-999 ?-999 ?-999 ? O1 EDO G 129 mGLY.G 112 39.69 22.96 46.51 39.73 23.00 45.51 41.20 21.42 47.87 42.18 21.25 48.60 40.88 22.82 47.36-999.99-999.99-999.99 1 0 5.76-999 ?-999 ?-999 ? O1 EDO G 129 mLYS^G 113 40.40 20.42 47.48 39.69 20.72 46.85 40.52 18.00 46.79 39.62 18.00 45.96 40.56 19.03 47.93 39.47 18.70 48.95 2 0 6.48-999 ?-999 ?-999 ? O2 EDO G 129 mTRP^G 114 41.49 17.09 46.78 42.13 17.15 47.55 40.49 15.06 45.87 40.19 14.65 46.99 41.60 16.10 45.71 43.00 15.41 45.72 3 0 7.32-999 ?-999 ?-999 ? O2 EDO G 129 mTHR^G 115 39.89 14.67 44.76 40.26 15.09 43.93 38.91 12.85 43.49 39.31 13.35 42.40 38.78 13.72 44.74 37.40 14.46 44.80 2 0 11.11-999 ?-999 ?-999 ? O2 EDO G 129 mVAL^G 116 38.61 11.56 43.65 38.36 11.30 44.59 37.34 10.79 41.75 36.22 10.78 42.31 38.64 10.62 42.56 38.75 9.17 43.07 3 0 12.71-999 ?-999 ?-999 ? C2 EDO H 128 mVAL^G 117 37.47 11.00 40.44 38.41 11.13 40.12 36.19 9.75 38.72 35.14 9.51 38.14 36.32 11.02 39.58 36.20 12.29 38.72 3 0 9.80-999 ?-999 ?-999 ? C2 EDO H 128 mSER^G 118 37.26 8.97 38.61 38.06 9.31 39.11 38.23 6.74 38.34 39.38 7.11 38.54 37.24 7.73 37.80 37.60 7.97 36.32 2 0 12.53-999 ?-999 ?-999 ? C2 EDO H 128 mLYS^G 119 37.79 5.50 38.55 36.80 5.39 38.50 38.48 3.34 37.78 37.35 2.99 37.47 38.70 4.41 38.83 38.47 3.81 40.24 2 0 15.81-999 ?-999 ?-999 ? O1 PEG G 130 mILE^G 120 39.58 2.83 37.22 40.42 3.34 37.41 40.48 0.60 36.97 41.39 0.97 37.71 39.52 1.62 36.40 39.80 1.82 34.91 3 0 13.72-999 ?-999 ?-999 ? O1 PEG G 130 mTYR^G 121 40.30 -0.67 36.61 39.58 -0.84 35.94 41.34 -2.81 36.21 40.55 -3.00 35.28 41.12 -1.72 37.20 40.49 -2.26 38.50 3 0 10.81-999 ?-999 ?-999 ? O1 PEG G 130 mHIS^G 122 42.45 -3.52 36.42 43.11 -3.08 37.03 42.83 -5.83 36.90 43.60 -5.63 37.84 42.68 -4.80 35.80 43.97 -4.80 34.97 3 0 -7.31-999 ?-999 ?-999 ? O2 EDO G 128s mTHR^G 123 42.14 -6.97 36.77 41.54 -7.02 35.97 43.29 -9.01 37.21 43.15 -9.49 36.10 42.28 -8.03 37.75 40.96 -8.78 38.01 2 0 6.79-999 ?-999 ?-999 ? O2 EDO G 128 mHIS.G 124 44.35 -9.26 37.97 44.36 -8.75 38.83 44.91 -11.65 37.79 44.12 -11.91 38.67 45.38 -10.20 37.56 46.68 -9.94 38.32 3 0 -4.29-999 ?-999 ?-999 ? O2 EDO G 128s mPRO.G 125 45.44 -12.60 37.00 46.12 -12.29 36.34 45.41 -14.64 38.48 46.36 -14.16 39.13 44.99 -14.00 37.15 45.66 -14.71 35.97 3 0 -5.77-999 ?-999 ?-999 ? O2 EDO G 128s mSER.G 126 44.67 -15.68 38.88 43.85 -15.81 38.33 45.79 -17.78 39.53 46.93 -17.69 39.06 45.03 -16.53 40.02 43.78 -16.96 40.79 2 0 9.35-999 ?-999 ?-999 ? O2 EDO G 128 mASN.H 3 48.76 -13.84 22.86 48.62 -14.46 22.08 49.95 -11.80 23.66 51.12 -12.06 23.35 48.96 -12.92 24.01 49.46 -13.70 25.25 2 0 7.55-999 ?-999 ?-999 ? O2 EDO H 129 mTHR.H 4 49.49 -10.55 23.76 48.68 -10.48 24.34 51.23 -8.73 23.91 51.33 -8.91 25.11 50.12 -9.40 23.09 49.05 -8.33 22.79 2 0 -5.25-999 ?-999 ?-999 ? O2 EDO H 129s mTHR~H 5 52.06 -7.94 23.23 51.85 -7.87 22.26 52.82 -5.78 24.25 51.82 -5.23 23.77 53.17 -7.24 23.88 54.41 -7.21 22.95 2 0 -4.07-999 ?-999 ?-999 ? O2 EDO H 129s mTYR~H 6 53.65 -5.15 25.10 54.37 -5.73 25.48 53.46 -2.90 24.15 52.57 -2.09 23.96 53.49 -3.72 25.43 54.59 -3.14 26.36 3 0 -4.06-999 ?-999 ?-999 ? C2 EDO H 129s mVAL~H 7 54.45 -3.10 23.27 55.10 -3.81 23.53 53.25 -2.43 21.18 52.72 -1.44 20.70 54.52 -2.29 22.04 55.74 -2.68 21.18 3 0 7.58-999 ?-999 ?-999 ? O2 EDO H 129 mGLN~H 8 52.75 -3.65 21.01 53.31 -4.38 21.40 50.30 -3.10 20.92 49.51 -2.44 20.21 51.48 -3.87 20.32 51.18 -5.37 20.29 2 0 7.54-999 ?-999 ?-999 ? O2 EDO H 129 mGLU~H 9 50.15 -3.17 22.24 50.83 -3.71 22.73 49.24 -0.97 22.76 48.28 -0.22 22.59 49.05 -2.47 22.86 48.89 -2.90 24.31 2 0 6.38-999 ?-999 ?-999 ? C2 EDO H 129 mTYR~H 10 50.49 -0.55 22.89 51.15 -1.28 23.04 50.35 1.43 21.50 49.66 2.44 21.48 50.84 0.85 22.81 52.37 1.04 23.02 3 0 8.23-999 ?-999 ?-999 ? C2 EDO H 129 mHIS~H 11 50.66 0.74 20.42 51.13 -0.13 20.59 48.82 1.23 18.89 48.33 2.17 18.32 50.32 1.24 19.12 51.13 0.51 18.08 3 0 11.25-999 ?-999 ?-999 ? C2 EDO H 129 mALA~H 12 48.11 0.25 19.46 48.70 -0.44 19.90 46.01 1.39 20.13 45.09 2.04 19.62 46.62 0.18 19.43 46.13 -1.13 20.08 2 0 11.27-999 ?-999 ?-999 ? C2 EDO H 129 mILE~H 13 46.56 1.73 21.28 47.33 1.16 21.56 46.39 4.15 21.38 45.54 5.06 21.38 46.06 2.84 22.07 46.62 2.83 23.53 3 0 11.38-999 ?-999 ?-999 ? C2 EDO H 129 mVAL~H 14 47.58 4.26 20.82 48.19 3.48 20.96 46.97 5.69 18.88 46.56 6.81 18.66 47.94 5.46 20.05 49.44 5.49 19.62 3 0 13.90-999 ?-999 ?-999 ? C2 EDO H 129 mGLU~H 15 46.57 4.63 18.18 47.01 3.77 18.43 44.27 5.38 17.63 43.69 6.21 16.94 45.56 4.74 17.14 45.24 3.39 16.51 2 0 15.94-999 ?-999 ?-999 ? C2 EDO H 129 mVAL~H 16 43.82 4.97 18.81 44.38 4.26 19.24 42.84 6.98 19.77 42.04 7.85 19.46 42.62 5.50 19.40 42.19 4.63 20.64 3 0 16.32-999 ?-999 ?-999 ? C2 EDO H 129 mLEU~H 17 43.93 7.25 20.47 44.55 6.47 20.59 44.47 9.60 19.86 44.21 10.79 20.00 44.18 8.58 21.00 45.32 8.52 22.05 3 0 17.12-999 ?-999 ?-999 ? C2 EDO H 129 mSER~H 18 45.01 9.11 18.75 45.25 8.14 18.79 43.90 10.52 17.04 43.85 11.66 16.61 45.23 9.96 17.58 45.94 9.18 16.48 2 0 19.53-999 ?-999 ?-999 ? C2 EDO H 129 mLYS~H 19 42.84 9.72 17.09 43.05 8.80 17.42 41.02 11.33 17.56 40.42 12.27 17.09 41.49 10.18 16.67 40.44 9.06 16.76 2 0 21.57-999 ?-999 ?-999 ? C2 EDO H 129 mTYR~H 20 41.28 11.22 18.87 41.67 10.34 19.14 41.80 13.56 19.39 41.21 14.62 19.24 41.02 12.31 19.80 41.37 11.91 21.26 3 0 21.15-999 ?-999 ?-999 ? O2 EDO H 128 mASN~H 21 43.12 13.44 19.22 43.48 12.52 19.37 43.48 15.24 17.50 43.44 16.46 17.36 43.92 14.61 18.83 45.40 14.26 18.76 2 0 20.15-999 ?-999 ?-999 ? O2 EDO E 128 mGLU~H 22 43.18 14.40 16.52 43.28 13.44 16.78 41.35 15.55 15.27 41.12 16.62 14.69 42.73 14.86 15.18 42.71 13.67 14.22 2 0 23.18-999 ?-999 ?-999 ? O2 EDO E 128 mGLY~H 23 40.43 14.94 16.01 40.71 14.05 16.37 39.25 16.94 16.85 38.56 17.85 16.42 39.13 15.54 16.26-999.99-999.99-999.99 1 0 22.67-999 ?-999 ?-999 ? O2 EDO H 128 mGLY~H 24 40.12 17.10 17.84 40.60 16.26 18.10 40.91 19.43 17.54 40.40 20.56 17.48 40.35 18.38 18.48-999.99-999.99-999.99 1 0 21.42-999 ?-999 ?-999 ? O2 EDO H 128 mLYS~H 25 41.95 19.06 16.81 42.21 18.10 16.94 41.72 20.42 14.76 41.77 21.56 14.36 42.64 19.96 15.90 43.87 19.24 15.32 2 0 21.59-999 ?-999 ?-999 ? O2 EDO E 128 mLYS~H 26 40.91 19.51 14.23 41.00 18.59 14.61 38.69 20.48 13.72 37.90 20.96 12.94 39.99 19.84 13.18 39.69 18.57 12.36 2 0 24.34-999 ?-999 ?-999 ? O1 EDO K 129 mALA~H 27 38.51 20.51 15.05 39.31 20.22 15.57 36.08 20.15 15.09 35.09 20.74 14.60 37.26 20.93 15.69 37.06 22.42 15.55 2 0 22.73-999 ?-999 ?-999 ? O2 EDO H 128 mASP~H 28 36.21 18.83 15.09 37.06 18.50 15.50 34.99 16.75 15.47 35.80 15.84 15.49 35.18 17.96 14.54 35.60 17.52 13.13 2 0 22.76-999 ?-999 ?-999 ? O2 EDO H 128 mSER~H 29 33.87 16.74 16.21 33.24 17.50 16.03 33.43 14.30 16.55 33.68 13.28 17.19 33.62 15.69 17.18 32.40 16.05 18.06 2 0 19.78-999 ?-999 ?-999 ? O2 EDO H 128 mTHR~H 30 33.01 14.26 15.29 32.90 15.16 14.86 34.03 12.16 14.46 33.97 10.92 14.46 32.75 12.98 14.62 32.05 13.17 13.24 2 0 22.38-999 ?-999 ?-999 ? O2 EDO H 128 mILE~H 31 35.17 12.84 14.36 35.06 13.83 14.34 36.88 11.52 15.63 37.36 10.39 15.67 36.47 12.16 14.28 37.59 13.13 13.81 3 0 23.83-999 ?-999 ?-999 ? O2 EDO H 128 mMETH 32 36.70 12.25 16.74 36.32 13.16 16.59 36.03 10.77 18.65 36.39 9.92 19.47 37.06 11.72 18.05 37.34 12.82 19.07 2 0 20.75-999 ?-999 ?-999 ? O2 EDO H 128 mARG~H 33 34.76 10.93 18.29 34.62 11.62 17.58 34.00 8.67 19.11 33.83 8.17 20.25 33.67 10.16 18.91 32.33 10.34 18.16 2 0 19.28-999 ?-999 ?-999 ? O2 EDO H 128 mPRO.H 34 34.48 7.97 18.05 34.58 8.50 17.21 35.81 6.14 19.28 35.88 4.97 19.65 34.81 6.52 18.18 35.42 6.18 16.82 3 0 21.72-999 ?-999 ?-999 ? O2 EDO H 128 mALA.H 35 36.62 7.09 19.76 36.49 7.99 19.34 36.98 6.63 22.22 37.62 6.13 23.15 37.61 6.81 20.81 38.65 7.93 20.85 2 0 19.31-999 ?-999 ?-999 ? C1 EDO H 129 mPHE^H 36 35.72 7.01 22.36 35.26 7.25 21.51 33.96 6.07 23.81 33.13 5.91 22.92 35.10 7.05 23.67 34.54 8.42 23.97 3 0 17.22-999 ?-999 ?-999 ? O2 EDO H 128 mSER^H 37 33.91 5.38 24.95 34.73 5.43 25.52 31.54 5.59 25.38 31.73 6.78 25.62 32.71 4.62 25.30 32.86 3.90 26.64 2 0 16.91-999 ?-999 ?-999 ? O2 EDO H 128 mSER^H 38 30.33 5.07 25.17 30.35 4.11 24.89 28.91 6.28 26.83 28.32 7.30 27.12 29.09 5.84 25.36 27.86 5.05 24.83 2 0 15.46-999 ?-999 ?-999 ? O2 EDO H 128 mGLN^H 39 29.51 5.51 27.73 30.02 4.75 27.34 30.57 6.70 29.66 30.67 6.93 30.86 29.43 5.77 29.16 29.53 4.43 29.93 2 0 13.14-999 ?-999 ?-999 ? O2 EDO H 128 mALA^H 40 31.43 7.19 28.78 31.21 6.99 27.82 32.18 9.29 29.80 31.15 9.87 29.41 32.60 7.96 29.22 33.60 8.17 28.09 2 0 12.01-999 ?-999 ?-999 ? O2 EDO H 128 mTHR^H 41 32.98 9.76 30.75 33.76 9.17 30.97 33.92 11.91 31.13 35.03 11.44 30.80 32.75 11.01 31.42 32.56 10.88 32.95 2 0 8.64-999 ?-999 ?-999 ? O2 EDO H 128 mILE^H 42 33.65 13.20 31.24 32.69 13.42 31.43 34.47 15.21 32.21 33.38 15.69 32.46 34.64 14.21 31.08 34.56 14.90 29.68 3 0 8.43-999 ?-999 ?-999 ? O2 EDO H 128 mPHE^H 43 35.55 15.46 32.95 36.36 14.94 32.68 36.82 17.23 34.15 37.93 16.77 33.87 35.56 16.39 34.06 35.39 15.65 35.39 3 0 -7.38-999 ?-999 ?-999 ? O2 EDO H 128s mGLY^H 44 36.62 18.46 34.58 35.65 18.72 34.57 37.13 20.25 36.11 36.05 20.03 36.69 37.65 19.35 35.02-999.99-999.99-999.99 1 0 8.92-999 ?-999 ?-999 ? C1 EDO H 128 mVAL^H 45 37.88 21.30 36.38 38.69 21.38 35.80 37.36 23.60 36.77 38.11 23.96 35.87 37.52 22.24 37.42 38.61 22.20 38.53 3 0 9.10-999 ?-999 ?-999 ? C1 EDO H 128 mASP.H 46 36.33 24.34 37.19 35.77 23.92 37.91 36.82 26.73 37.39 37.58 26.45 38.32 36.07 25.65 36.63 34.54 25.91 36.53 2 0 9.69-999 ?-999 ?-999 ? O1 EDO H 128 mVAL.H 47 36.61 27.99 36.99 35.91 28.08 36.28 37.04 29.29 39.06 37.87 29.78 39.81 37.35 29.11 37.56 37.10 30.42 36.75 3 0 13.05-999 ?-999 ?-999 ? O1 EDO H 128 mASP.H 48 35.86 28.83 39.49 35.26 28.52 38.75 36.00 27.56 41.66 35.69 27.37 42.83 35.48 28.80 40.91 33.95 28.88 41.05 2 0 12.28-999 ?-999 ?-999 ? O1 EDO H 128 mASN.H 49 36.79 26.74 40.97 36.98 27.07 40.04 36.25 24.42 41.71 36.44 23.50 42.51 37.32 25.48 41.48 38.18 25.72 42.72 2 0 11.27-999 ?-999 ?-999 ? C1 EDO H 128 mLYS.H 50 35.14 24.52 40.99 35.11 25.32 40.38 34.17 22.51 40.00 34.65 22.77 38.88 34.08 23.54 41.10 32.72 24.24 41.12 2 0 7.69-999 ?-999 ?-999 ? C1 EDO H 128 mLEU^H 51 33.65 21.33 40.30 33.29 21.26 41.23 32.75 20.64 38.18 31.63 21.11 38.39 33.65 20.25 39.34 33.19 18.95 39.99 3 0 -4.93-999 ?-999 ?-999 ? C1 EDO H 128s mTHR^H 52 33.24 20.45 36.96 34.17 20.11 36.93 32.61 19.65 34.75 33.72 19.18 34.49 32.42 20.74 35.78 32.74 22.14 35.21 2 0 4.12-999 ?-999 ?-999 ? O1 EDO H 128 mGLY^H 53 31.50 19.22 34.16 30.66 19.65 34.50 30.45 17.20 33.30 29.33 17.52 33.75 31.54 18.22 33.12-999.99-999.99-999.99 1 0 -4.59-999 ?-999 ?-999 ? O2 EDO H 128s mGLY^H 54 30.73 15.99 32.86 31.65 15.90 32.50 29.86 14.09 31.65 30.88 13.46 31.38 29.77 14.90 32.91-999.99-999.99-999.99 1 0 4.05-999 ?-999 ?-999 ? O2 EDO H 128 mPRO^H 55 28.79 14.09 30.85 28.05 14.73 31.08 29.70 13.68 28.65 29.93 14.90 28.50 28.78 13.17 29.74 27.32 13.17 29.27 3 0 7.47-999 ?-999 ?-999 ? O2 EDO H 128 mILE~H 56 30.27 12.72 27.94 29.92 11.81 28.15 30.67 13.85 25.79 31.30 14.67 25.13 31.31 13.03 26.94 32.00 11.69 26.49 3 0 10.44-999 ?-999 ?-999 ? O2 EDO H 128 mGLN~H 57 29.36 13.71 25.60 28.90 13.02 26.16 28.93 16.03 24.91 28.98 16.81 23.97 28.68 14.54 24.64 27.17 14.26 24.61 2 0 11.84-999 ?-999 ?-999 ? O2 EDO H 128 mGLY~H 58 29.07 16.42 26.17 28.91 15.70 26.85 30.74 18.24 25.84 30.83 19.38 25.37 29.43 17.79 26.52-999.99-999.99-999.99 1 0 9.83-999 ?-999 ?-999 ? O2 EDO H 128 mLEU~H 59 31.71 17.33 25.76 31.50 16.46 26.21 32.72 17.80 23.58 33.19 18.77 22.97 32.98 17.59 25.07 33.98 16.44 25.26 3 0 12.08-999 ?-999 ?-999 ? O2 EDO H 128 mPHE~H 60 31.95 16.88 22.99 31.60 16.17 23.60 30.98 18.23 21.20 31.31 18.85 20.18 31.66 16.92 21.56 30.82 15.74 21.11 3 0 15.04-999 ?-999 ?-999 ? O2 EDO H 128 mASP~H 61 30.08 18.69 22.06 29.92 18.10 22.85 30.35 21.18 21.81 30.27 22.02 20.90 29.40 19.98 21.83 28.29 20.20 22.85 2 0 14.81-999 ?-999 ?-999 ? O2 EDO H 128 mVAL~H 62 31.23 21.25 22.81 31.09 20.55 23.51 33.19 22.20 21.63 33.50 23.25 21.03 32.29 22.25 22.89 33.14 22.05 24.17 3 0 14.84-999 ?-999 ?-999 ? O1 EDO H 128 mILE~H 63 33.57 20.99 21.22 33.22 20.24 21.77 33.75 21.37 18.79 34.40 22.02 17.96 34.44 20.82 20.06 34.85 19.36 19.86 3 0 17.72-999 ?-999 ?-999 ? O2 EDO H 128 mASP~H 64 32.44 21.11 18.66 32.05 20.67 19.47 31.14 22.89 17.42 31.05 23.50 16.34 31.67 21.45 17.46 30.49 20.49 17.29 2 0 19.63-999 ?-999 ?-999 ? O2 EDO H 128 mASN~H 65 30.80 23.40 18.59 31.01 22.81 19.37 31.14 25.82 19.16 30.93 26.98 18.80 30.17 24.71 18.74 29.05 24.63 19.77 2 0 19.09-999 ?-999 ?-999 ? O1 EDO H 128 mVAL~H 66 32.16 25.49 19.93 32.27 24.51 20.06 34.41 26.59 19.85 34.93 27.68 19.64 33.03 26.52 20.52 33.22 26.28 22.02 3 0 18.49-999 ?-999 ?-999 ? O1 EDO H 128 mPHE.H 67 34.98 25.43 19.53 34.40 24.63 19.67 36.33 25.77 17.54 35.30 25.70 16.87 36.34 25.37 19.00 36.95 23.95 19.15 3 0 20.45-999 ?-999 ?-999 ? O1 EDO H 128 mHIS.H 68 37.49 26.20 17.09 38.18 26.32 17.80 38.84 25.52 15.26 39.65 25.10 16.06 37.76 26.49 15.70 38.25 27.92 15.55 3 0 22.36-999 ?-999 ?-999 ? O2 EDO K 128 mPRO.H 69 38.84 25.16 13.97 38.07 25.47 13.41 41.29 25.03 13.85 41.43 26.25 13.79 39.94 24.37 13.49 39.73 24.34 11.98 3 0 23.39-999 ?-999 ?-999 ? O1 EDO K 129 mSER.H 70 42.26 24.21 14.25 42.04 23.24 14.14 44.68 24.00 14.13 45.32 23.12 14.72 43.51 24.70 14.80 43.54 24.47 16.32 2 0 21.72-999 ?-999 ?-999 ? O2 EDO E 128 mPRO.H 71 44.99 24.38 12.88 44.47 25.16 12.52 47.42 23.70 12.88 48.24 22.82 12.68 46.04 23.64 12.17 46.07 24.32 10.80 3 0 19.31-999 ?-999 ?-999 ? O1 EDO K 129 mGLU.H 72 47.64 24.73 13.71 46.88 25.37 13.77 48.94 24.13 15.81 49.96 24.18 16.52 48.90 24.87 14.45 49.17 26.36 14.69 2 0 18.83-999 ?-999 ?-999 ? O2 EDO E 128 mALA.H 73 47.85 23.44 16.16 47.09 23.50 15.51 48.86 21.57 17.40 49.04 20.92 16.36 47.81 22.68 17.43 46.43 22.10 17.69 2 0 16.81-999 ?-999 ?-999 ? O2 EDO E 128 mLYS^H 74 49.55 21.37 18.52 49.30 21.98 19.27 50.32 19.53 19.91 50.17 20.11 21.00 50.58 20.34 18.63 52.01 20.95 18.66 2 0 14.40-999 ?-999 ?-999 ? O2 EDO E 128 mALA^H 75 50.17 18.21 19.76 50.24 17.90 18.81 51.14 16.40 21.16 51.88 16.02 20.24 49.93 17.31 20.89 48.70 16.47 20.66 2 0 13.81-999 ?-999 ?-999 ? O2 EDO E 128 mALA^H 76 51.34 16.06 22.43 50.74 16.54 23.07 51.60 14.02 23.68 51.02 14.35 24.71 52.33 15.09 22.86 53.40 15.77 23.71 2 0 12.26-999 ?-999 ?-999 ? O2 EDO E 128 mILE^H 77 51.65 12.76 23.25 52.01 12.64 22.32 52.37 11.35 25.06 53.29 10.57 24.73 51.19 11.66 24.10 50.70 10.44 23.31 3 0 14.31-999 ?-999 ?-999 ? C2 EDO E 128 mALA^H 78 52.36 11.98 26.23 51.49 12.45 26.41 53.77 10.63 27.77 54.93 10.30 28.04 53.47 12.00 27.17 53.19 12.98 28.33 2 0 11.63-999 ?-999 ?-999 ? C2 EDO E 128 mARG^H 79 52.72 9.86 28.02 51.85 10.20 27.64 51.60 7.78 28.50 50.47 8.30 28.44 52.81 8.64 28.77 52.89 8.91 30.29 2 0 11.74-999 ?-999 ?-999 ? O4 PEG G 130 mILE^H 80 51.86 6.49 28.25 52.82 6.32 28.05 51.33 4.26 29.16 52.38 3.67 28.91 50.84 5.43 28.28 50.51 4.88 26.86 3 0 9.68-999 ?-999 ?-999 ? O4 PEG G 130 mASP^H 81 50.62 4.00 30.25 49.86 4.64 30.35 49.88 1.85 30.85 48.69 2.16 30.79 50.88 2.93 31.21 50.44 3.38 32.62 2 0 6.20-999 ?-999 ?-999 ? O4 PEG G 130 mILE^H 82 50.30 0.62 30.66 51.27 0.49 30.85 49.60 -1.63 31.10 50.74 -2.13 31.25 49.40 -0.44 30.20 49.69 -0.91 28.74 3 0 5.26-999 ?-999 ?-999 ? C1 EDO H 129 mVAL^H 83 48.51 -2.08 31.73 47.69 -1.52 31.60 47.29 -4.07 32.19 46.18 -3.74 32.62 48.53 -3.27 32.53 48.57 -3.01 34.06 3 0 -3.68-999 ?-999 ?-999 ? O1 EDO H 129s mGLY.H 84 47.51 -5.13 31.42 48.47 -5.23 31.17 45.40 -5.34 30.15 45.71 -4.82 29.09 46.44 -6.04 31.00-999.99-999.99-999.99 1 0 3.86-999 ?-999 ?-999 ? O1 EDO H 129s mTHR.H 85 44.16 -5.31 30.66 44.09 -5.75 31.55 42.81 -3.24 30.33 41.83 -2.64 29.86 43.02 -4.71 30.00 41.74 -5.49 30.38 2 0 6.93-999 ?-999 ?-999 ? C1 EDO H 129 mALA^H 86 43.71 -2.69 31.15 44.44 -3.32 31.42 44.83 -0.47 31.20 45.99 -0.94 31.16 43.63 -1.30 31.61 43.43 -1.27 33.16 2 0 7.93-999 ?-999 ?-999 ? C1 EDO H 129 mALA^H 87 44.60 0.83 31.00 43.65 1.11 31.13 45.33 3.13 31.06 44.15 3.50 31.18 45.67 1.73 30.61 45.95 1.70 29.06 2 0 8.54-999 ?-999 ?-999 ? C1 EDO H 129 mSER^H 88 46.36 3.89 31.34 47.24 3.42 31.39 47.09 6.03 30.56 48.12 5.50 30.11 46.18 5.31 31.56 46.49 5.67 33.01 2 0 10.65-999 ?-999 ?-999 ? O4 PEG G 130 mALA^H 89 46.69 7.23 30.17 45.83 7.53 30.57 47.43 9.46 29.62 46.46 9.91 30.22 47.49 8.01 29.23 46.97 7.83 27.77 2 0 12.57-999 ?-999 ?-999 ? O4 PEG G 130 mARG^H 90 48.49 10.18 29.28 49.21 9.61 28.89 48.84 12.20 28.07 49.74 11.74 27.36 48.60 11.61 29.45 49.77 11.98 30.37 2 0 14.22-999 ?-999 ?-999 ? C1 EDO E 128 mILE^H 91 48.08 13.24 27.72 47.36 13.44 28.38 48.33 15.51 26.83 47.45 16.01 27.55 48.30 14.02 26.46 47.18 13.79 25.37 3 0 13.69-999 ?-999 ?-999 ? O2 EDO E 128 mASP^H 92 49.37 16.18 26.36 50.04 15.59 25.92 49.35 18.24 25.09 49.93 17.74 24.12 49.50 17.63 26.48 50.86 17.97 27.03 2 0 10.80-999 ?-999 ?-999 ? O2 EDO E 128 mTHR^H 93 48.58 19.32 25.02 48.27 19.66 25.91 48.44 21.47 23.89 47.94 22.06 24.84 48.23 19.96 23.75 46.76 19.64 23.34 2 0 12.39-999 ?-999 ?-999 ? O2 EDO E 128 mASP^H 94 49.17 22.05 22.93 49.50 21.38 22.26 48.64 24.05 21.69 48.44 23.35 20.70 49.47 23.48 22.85 50.94 23.68 22.46 2 0 11.74-999 ?-999 ?-999 ? O2 EDO E 128 mASP^H 95 48.16 25.29 21.83 48.19 25.63 22.76 46.40 25.41 20.02 46.30 25.36 18.79 47.64 26.07 20.69 48.74 26.33 19.64 2 0 14.94-999 ?-999 ?-999 ? O2 EDO E 128 mILE^H 96 45.49 24.92 20.84 45.71 24.99 21.81 43.11 25.31 20.68 42.74 25.47 21.84 44.26 24.34 20.35 44.06 22.88 20.83 3 0 17.43-999 ?-999 ?-999 ? O2 EDO E 128 mSER.H 97 42.57 25.95 19.65 42.96 25.68 18.76 41.85 27.99 20.89 40.97 28.39 21.65 41.52 26.97 19.79 40.16 26.31 20.06 2 0 20.39-999 ?-999 ?-999 ? O2 EDO E 128 mGLY.H 98 43.11 28.41 20.96 43.73 27.99 20.30 43.85 28.85 23.32 44.10 29.62 24.26 43.53 29.41 21.94-999.99-999.99-999.99 1 0 18.40-999 ?-999 ?-999 ? O2 EDO E 128 mPHE^H 99 43.86 27.52 23.46 43.72 27.02 22.60 45.30 25.96 24.78 45.78 25.50 23.73 44.07 26.86 24.75 42.88 25.96 25.06 3 0 15.91-999 ?-999 ?-999 ? O2 EDO E 128 mARG^H 100 45.78 25.70 26.00 45.40 26.30 26.70 46.19 23.78 27.42 45.70 24.29 28.44 46.76 24.67 26.32 48.06 25.31 26.81 2 0 12.41-999 ?-999 ?-999 ? O2 EDO E 128 mPHE^H 101 46.23 22.47 27.18 46.69 22.24 26.33 46.67 20.38 28.46 47.62 20.11 27.74 45.67 21.46 28.08 44.49 20.73 27.39 3 0 12.83-999 ?-999 ?-999 ? O2 EDO E 128 mTHR^H 102 46.41 19.75 29.61 45.81 20.26 30.23 45.72 17.64 30.25 44.91 18.09 31.08 46.95 18.44 29.93 47.93 18.42 31.16 2 0 11.98-999 ?-999 ?-999 ? O2 EDO E 128 mASP^H 103 45.58 16.52 29.55 46.35 16.38 28.92 45.05 14.28 30.25 46.14 13.81 29.83 44.49 15.56 29.65 43.96 15.19 28.27 2 0 15.39-999 ?-999 ?-999 ? O2 EDO E 128 mPHE^H 104 44.28 13.69 31.17 43.54 14.27 31.52 43.34 11.42 31.22 42.18 11.75 31.45 44.50 12.32 31.63 44.68 12.28 33.15 3 0 16.86-999 ?-999 ?-999 ? C1 EDO E 128 mPHE^H 105 43.67 10.30 30.62 44.65 10.18 30.51 42.84 7.98 30.89 43.95 7.48 31.09 42.74 9.31 30.15 42.99 9.00 28.68 3 0 16.10-999 ?-999 ?-999 ? O4 PEG G 130 mASN^H 106 41.69 7.41 31.21 40.91 8.04 31.16 40.92 5.24 30.45 39.80 5.57 30.01 41.56 6.02 31.59 40.67 5.85 32.82 2 0 14.46-999 ?-999 ?-999 ? C1 EDO H 129 mLEU^H 107 41.60 4.18 30.01 42.44 4.02 30.51 41.02 1.89 29.32 41.77 1.41 30.17 41.14 3.34 28.89 42.08 3.40 27.69 3 0 12.47-999 ?-999 ?-999 ? C1 EDO H 129 mLEU^H 108 40.06 1.19 28.73 39.46 1.74 28.14 39.86 -0.95 27.60 39.41 -0.38 26.61 39.91 -0.26 28.94 38.65 -0.55 29.75 3 0 11.27-999 ?-999 ?-999 ? C1 EDO H 129 mLYS^H 109 40.33 -2.19 27.57 40.69 -2.52 28.44 39.04 -3.81 26.30 38.99 -4.88 26.92 40.31 -2.97 26.32 41.55 -3.84 26.24 2 0 10.28-999 ?-999 ?-999 ? C1 EDO H 129 mVAL^H 110 38.03 -3.29 25.60 38.29 -2.47 25.10 36.48 -4.62 24.28 36.56 -4.03 23.19 36.67 -3.88 25.59 35.60 -2.78 25.77 3 0 13.75-999 ?-999 ?-999 ? C1 EDO H 129 mGLU.H 111 36.24 -5.93 24.40 36.22 -6.25 25.34 37.09 -6.56 22.20 36.81 -6.34 21.02 36.02 -6.79 23.24 34.61 -6.61 22.69 2 0 15.08-999 ?-999 ?-999 ? C1 EDO H 129 mGLY.H 112 38.32 -6.57 22.69 38.36 -6.62 23.69 39.91 -5.14 21.36 40.90 -5.06 20.63 39.50 -6.50 21.86-999.99-999.99-999.99 1 0 12.68-999 ?-999 ?-999 ? C1 EDO H 129 mLYS^H 113 39.20 -4.08 21.78 38.47 -4.29 22.42 39.51 -1.73 22.49 38.63 -1.69 23.35 39.46 -2.72 21.33 38.37 -2.29 20.34 2 0 13.31-999 ?-999 ?-999 ? C1 EDO H 129 mTRP^H 114 40.50 -0.86 22.44 41.06 -0.91 21.62 39.77 1.24 23.39 39.49 1.72 22.28 40.75 0.09 23.51 42.20 0.61 23.42 3 0 12.10-999 ?-999 ?-999 ? C1 EDO H 129 mTHR^H 115 39.22 1.64 24.53 39.56 1.16 25.33 38.42 3.57 25.81 38.76 3.06 26.89 38.20 2.69 24.58 36.76 2.06 24.55 2 0 14.99-999 ?-999 ?-999 ? C1 EDO H 129 mVAL^H 116 38.29 4.87 25.63 38.18 5.15 24.68 37.00 5.79 27.60 35.87 5.93 27.08 38.30 5.81 26.75 38.58 7.26 26.26 3 0 16.39-999 ?-999 ?-999 ? C1 EDO H 129 mVAL^H 117 37.13 5.55 28.90 38.07 5.35 29.20 35.96 6.85 30.67 34.95 7.18 31.31 35.95 5.61 29.80 35.79 4.35 30.65 3 0 14.90-999 ?-999 ?-999 ? O2 EDO H 128 mSER^H 118 37.10 7.54 30.71 37.86 7.15 30.19 38.32 9.66 30.97 39.45 9.23 30.80 37.21 8.77 31.47 37.47 8.48 32.98 2 0 12.76-999 ?-999 ?-999 ? O2 EDO H 128 mLYS^H 119 38.00 10.93 30.76 37.02 11.13 30.77 38.83 13.05 31.54 37.72 13.46 31.86 39.00 11.93 30.53 38.90 12.45 29.09 2 0 12.89-999 ?-999 ?-999 ? O2 EDO H 128 mILE^H 120 39.96 13.53 32.04 40.77 12.98 31.81 41.05 15.64 32.27 41.92 15.18 31.56 40.01 14.73 32.85 40.28 14.46 34.38 3 0 12.16-999 ?-999 ?-999 ? O2 EDO H 128 mTYR^H 121 41.00 16.93 32.61 40.32 17.17 33.31 42.19 18.98 33.00 41.43 19.20 33.97 41.89 17.89 32.00 41.29 18.45 30.70 3 0 13.95-999 ?-999 ?-999 ? C1 EDO H 128 mHIS^H 122 43.35 19.59 32.80 43.96 19.11 32.17 43.91 21.83 32.32 44.64 21.52 31.36 43.68 20.84 33.44 44.97 20.73 34.22 3 0 14.87-999 ?-999 ?-999 ? O2 EDO E 128 mTHR^H 123 43.31 23.02 32.45 42.71 23.11 33.24 44.65 25.00 31.97 44.60 25.55 33.08 43.54 24.07 31.48 42.22 24.88 31.16 2 0 14.75-999 ?-999 ?-999 ? O2 EDO E 128 mHIS.H 124 45.68 25.15 31.13 45.59 24.64 30.28 46.49 27.45 31.15 45.64 27.72 30.31 46.82 25.99 31.47 48.08 25.57 30.70 3 0 11.92-999 ?-999 ?-999 ? O2 EDO E 128 mPRO.H 125 47.17 28.38 31.83 47.81 28.02 32.50 47.45 30.29 30.20 48.31 29.63 29.59 46.95 29.82 31.58 47.76 30.50 32.70 3 0 13.43-999 ?-999 ?-999 ? O2 EDO E 128 mASN.I 3 63.40 26.20 -17.83 63.19 25.98 -16.87 62.61 26.15 -20.27 62.71 26.48 -21.46 63.71 26.53 -19.26 65.09 25.96 -19.68 2 0 7.99-999 ?-999 ?-999 ? O1 EDO I 129 mTHR.I 4 61.58 25.47 -19.79 61.69 25.15 -18.85 59.22 25.88 -19.90 59.25 26.14 -18.69 60.40 25.20 -20.58 60.17 23.70 -20.74 2 0 5.44-999 ?-999 ?-999 ? O1 EDO I 130s mTHR~I 5 58.20 26.23 -20.67 58.33 26.06 -21.65 55.95 25.74 -19.96 56.06 24.66 -20.55 57.00 26.81 -20.09 56.44 28.00 -20.92 2 0 -4.41-999 ?-999 ?-999 ? O1 EDO I 130s mTYR~I 6 54.94 26.07 -19.17 55.06 26.93 -18.69 53.16 24.90 -20.38 52.95 23.73 -20.68 53.76 25.24 -19.02 52.69 25.97 -18.16 3 0 -3.79-999 ?-999 ?-999 ? O1 EDO I 130s mVAL~I 7 52.94 25.93 -21.19 53.26 26.79 -20.81 53.10 24.85 -23.41 52.54 23.94 -24.08 52.28 25.80 -22.53 52.07 27.18 -23.21 3 0 7.28-999 ?-999 ?-999 ? O1 EDO I 130 mGLN~I 8 54.42 25.02 -23.40 54.75 25.76 -22.81 55.18 22.71 -23.81 55.07 21.82 -24.66 55.28 24.16 -24.23 56.73 24.60 -24.16 2 0 4.83-999 ?-999 ?-999 ? C1 EDO I 129 mGLU~I 9 55.21 22.45 -22.49 55.28 23.25 -21.90 53.73 20.46 -22.25 53.58 19.29 -22.61 55.12 21.06 -22.01 55.47 20.97 -20.51 2 0 -4.57-999 ?-999 ?-999 ? C2 EDO I 129s mTYR~I 10 52.71 21.27 -22.00 52.97 22.14 -21.57 51.22 20.41 -23.75 50.68 19.33 -24.02 51.32 20.91 -22.32 50.35 22.07 -22.07 3 0 7.71-999 ?-999 ?-999 ? C2 EDO I 129 mHIS~I 11 51.74 21.18 -24.68 52.24 21.98 -24.34 52.36 19.56 -26.39 51.90 18.72 -27.14 51.55 20.82 -26.08 51.81 22.01 -26.98 3 0 7.15-999 ?-999 ?-999 ? C2 EDO I 129 mALA~I 12 53.50 19.37 -25.73 53.77 20.11 -25.11 53.49 16.94 -25.42 53.46 15.89 -26.07 54.26 18.14 -25.94 55.61 18.24 -25.30 2 0 -4.84-999 ?-999 ?-999 ? C2 EDO I 129s mILE~I 13 52.91 17.05 -24.22 53.08 17.91 -23.75 50.88 15.66 -24.53 50.53 14.50 -24.74 52.10 15.97 -23.67 51.69 16.25 -22.20 3 0 7.53-999 ?-999 ?-999 ? O2 EDO I 129 mVAL~I 14 50.20 16.70 -25.01 50.54 17.59 -24.72 49.43 15.72 -27.18 48.68 14.85 -27.62 49.05 16.50 -25.90 48.35 17.85 -26.23 3 0 10.22-999 ?-999 ?-999 ? C2 EDO I 129 mGLU~I 15 50.62 15.99 -27.71 51.13 16.70 -27.24 51.21 13.77 -28.58 50.88 12.95 -29.42 51.10 15.27 -28.89 52.44 15.85 -29.37 2 0 9.02-999 ?-999 ?-999 ? C2 EDO I 128 mVAL~I 16 51.67 13.43 -27.36 51.97 14.21 -26.82 50.33 11.45 -26.69 50.03 10.41 -27.22 51.73 12.03 -26.89 52.53 11.89 -25.58 3 0 8.23-999 ?-999 ?-999 ? C1 EDO I 128 mLEU~I 17 49.48 12.14 -25.92 49.86 13.00 -25.57 47.21 11.56 -26.87 46.33 10.69 -26.93 48.13 11.67 -25.63 47.48 12.54 -24.58 3 0 9.91-999 ?-999 ?-999 ? O2 EDO I 128 mSER~I 18 47.47 12.41 -27.87 48.19 13.08 -27.64 46.89 11.02 -29.82 45.92 10.53 -30.36 46.79 12.39 -29.16 47.40 13.42 -30.12 2 0 8.45-999 ?-999 ?-999 ? O2 EDO I 128 mLYS~I 19 48.08 10.44 -29.76 48.78 11.00 -29.32 47.52 8.04 -29.62 47.07 7.11 -30.27 48.34 9.11 -30.30 49.82 8.76 -30.16 2 0 -5.08-999 ?-999 ?-999 ? O2 EDO I 128s mTYR~I 20 47.36 8.13 -28.31 47.88 8.87 -27.89 45.04 7.35 -28.07 44.37 6.36 -28.35 46.50 7.22 -27.58 46.56 7.53 -26.07 3 0 7.89-999 ?-999 ?-999 ? O2 EDO I 128 mASN~I 21 44.57 8.59 -28.15 45.22 9.28 -27.84 42.99 8.42 -30.06 41.96 7.82 -30.35 43.22 8.88 -28.63 42.91 10.41 -28.52 2 0 9.85-999 ?-999 ?-999 ? O2 EDO I 128 mGLU~I 22 43.96 8.68 -30.93 44.74 9.14 -30.52 43.94 6.78 -32.54 43.18 6.21 -33.30 43.88 8.31 -32.36 45.02 9.00 -33.14 2 0 7.80-999 ?-999 ?-999 ? O2 EDO I 128 mGLY~I 23 44.84 6.13 -31.81 45.43 6.72 -31.25 43.64 4.00 -31.38 43.21 3.02 -31.97 44.93 4.67 -31.82-999.99-999.99-999.99 1 0 7.19-999 ?-999 ?-999 ? O2 EDO I 128 mGLY~I 24 43.00 4.56 -30.37 43.45 5.38 -30.00 40.60 4.17 -30.82 39.82 3.24 -31.02 41.76 4.00 -29.85-999.99-999.99-999.99 1 0 10.86-999 ?-999 ?-999 ? O2 EDO I 128 mLYS~I 25 40.52 5.36 -31.43 41.23 6.01 -31.16 39.60 4.89 -33.70 38.60 4.52 -34.29 39.48 5.68 -32.40 39.48 7.18 -32.70 2 0 12.12-999 ?-999 ?-999 ? O2 EDO I 128 mLYS~I 26 40.84 4.64 -34.14 41.56 5.05 -33.59 41.21 2.36 -35.01 41.39 1.55 -35.93 41.10 3.86 -35.32 42.37 4.37 -36.01 2 0 10.94-999 ?-999 ?-999 ? O2 EDO I 128 mALA.I 27 41.08 1.99 -33.74 40.82 2.74 -33.13 42.58 0.03 -33.81 42.58 -1.01 -34.44 41.28 0.62 -33.28 40.09 -0.26 -33.68 2 0 12.03-999 ?-999 ?-999 ? O2 EDO I 128 mASP~I 28 43.69 0.73 -33.58 43.54 1.54 -33.01 46.06 0.61 -33.06 46.44 1.75 -32.87 45.00 0.33 -34.13 45.30 1.14 -35.42 2 0 9.30-999 ?-999 ?-999 ? O2 EDO I 128 mSER~I 29 46.54 -0.44 -32.38 46.17 -1.32 -32.67 48.88 0.32 -31.81 49.62 0.91 -31.04 47.55 -0.28 -31.31 47.80 -1.63 -30.59 2 0 8.61-999 ?-999 ?-999 ? O2 EDO I 128 mTHR~I 30 49.18 0.13 -33.09 48.48 -0.37 -33.60 50.54 2.13 -33.49 51.62 2.66 -33.26 50.41 0.62 -33.68 50.46 0.21 -35.19 2 0 6.48-999 ?-999 ?-999 ? O2 EDO I 128 mILE~I 31 49.40 2.81 -33.54 48.58 2.25 -33.64 49.63 4.77 -32.03 50.32 5.76 -31.84 49.37 4.27 -33.46 48.05 4.83 -34.07 3 0 -3.45-999 ?-999 ?-999 ? O2 EDO I 128s mMETI 32 49.09 4.05 -31.04 48.63 3.23 -31.36 50.40 3.91 -28.92 50.85 4.51 -27.90 49.17 4.43 -29.63 47.92 3.98 -28.89 2 0 5.35-999 ?-999 ?-999 ? O2 EDO I 128 mARG~I 33 50.98 2.82 -29.43 50.54 2.46 -30.26 53.29 3.19 -28.42 53.82 3.12 -27.29 52.15 2.21 -28.81 52.67 1.03 -29.68 2 0 6.90-999 ?-999 ?-999 ? O2 EDO I 128 mPRO.I 34 53.65 4.12 -29.31 53.16 4.09 -30.19 54.47 6.00 -27.78 55.43 6.60 -27.29 54.70 5.09 -28.98 54.76 5.98 -30.22 3 0 -5.23-999 ?-999 ?-999 ? C1 EDO I 128s mALA.I 35 53.21 6.16 -27.36 52.53 5.70 -27.92 53.29 6.30 -24.87 53.36 6.98 -23.87 52.89 6.96 -26.18 51.41 7.23 -26.11 2 0 7.40-999 ?-999 ?-999 ? C1 EDO I 128 mPHE^I 36 53.49 4.97 -24.87 53.47 4.56 -25.77 55.16 3.71 -23.46 55.74 3.16 -24.38 53.72 4.22 -23.63 52.79 3.02 -23.57 3 0 10.42-999 ?-999 ?-999 ? C1 EDO I 128 mSER^I 37 55.67 3.85 -22.24 55.17 4.50 -21.67 56.63 1.61 -21.93 55.54 1.07 -21.78 56.83 3.12 -21.78 57.12 3.47 -20.31 2 0 10.16-999 ?-999 ?-999 ? C2 EDO J 129 mSER^I 38 57.72 0.91 -22.23 58.53 1.45 -22.41 57.25 -1.13 -20.90 56.74 -2.23 -20.83 57.67 -0.54 -22.27 59.04 -1.05 -22.69 2 0 9.74-999 ?-999 ?-999 ? O2 EDO J 129 mGLN^I 39 57.46 -0.35 -19.82 57.81 0.55 -20.05 55.83 -0.27 -17.93 55.47 -0.46 -16.76 57.18 -0.78 -18.44 58.31 -0.29 -17.54 2 0 -7.25-999 ?-999 ?-999 ? O2 EDO J 129s mALA^I 40 55.08 0.37 -18.81 55.49 0.46 -19.72 52.78 -0.22 -18.11 52.87 -1.34 -18.63 53.77 0.90 -18.47 53.21 1.80 -19.62 2 0 10.20-999 ?-999 ?-999 ? O2 EDO J 129 mTHR^I 41 51.90 0.08 -17.17 52.05 0.97 -16.75 49.45 -0.14 -17.01 49.32 1.10 -17.10 50.81 -0.79 -16.78 50.93 -1.20 -15.28 2 0 12.44-999 ?-999 ?-999 ? O2 EDO J 129 mILE^I 42 48.43 -0.99 -17.13 48.72 -1.95 -17.10 46.26 -1.39 -16.22 46.40 -2.62 -16.13 47.04 -0.60 -17.27 46.44 -0.90 -18.72 3 0 16.22-999 ?-999 ?-999 ? O2 EDO J 129 mPHE^I 43 45.45 -0.68 -15.44 45.51 0.31 -15.58 43.20 -0.62 -14.44 43.06 0.60 -14.63 44.58 -1.29 -14.48 45.22 -1.27 -13.10 3 0 18.41-999 ?-999 ?-999 ? O2 EDO J 129 mGLY^I 44 42.19 -1.46 -14.24 42.47 -2.42 -14.29 40.23 -2.07 -12.96 40.92 -2.91 -12.41 40.83 -1.08 -13.96-999.99-999.99-999.99 1 0 22.13-999 ?-999 ?-999 ? O2 EDO J 129 mVAL^I 45 38.94 -1.92 -12.69 38.51 -1.14 -13.14 37.17 -3.53 -12.68 36.55 -2.90 -13.55 38.21 -2.82 -11.82 37.56 -2.05 -10.65 3 0 24.99-999 ?-999 ?-999 ? O2 EDO J 129 mASP.I 46 37.01 -4.85 -12.46 37.59 -5.22 -11.74 34.66 -5.59 -12.57 34.48 -4.91 -11.55 36.05 -5.64 -13.23 36.56 -7.09 -13.47 2 0 27.47-999 ?-999 ?-999 ? O2 EDO J 129 mVAL.I 47 33.69 -6.28 -13.17 34.00 -6.81 -13.96 32.17 -6.86 -11.24 31.24 -6.49 -10.49 32.30 -6.27 -12.67 31.33 -6.99 -13.66 3 0 31.30-999 ?-999 ?-999 ? O2 EDO J 129 mASP.I 48 33.12 -7.72 -10.88 33.75 -7.96 -11.62 34.10 -7.40 -8.60 34.53 -7.86 -7.54 33.23 -8.27 -9.52 33.80 -9.70 -9.57 2 0 31.16-999 ?-999 ?-999 ? O2 EDO J 129 mASN.I 49 34.35 -6.15 -9.01 33.97 -5.94 -9.91 36.54 -5.58 -7.92 37.15 -5.09 -6.97 35.09 -5.18 -8.22 34.33 -4.86 -6.94 2 0 28.91-999 ?-999 ?-999 ? O2 EDO J 129 mLYS.I 50 37.09 -6.43 -8.78 36.50 -6.67 -9.55 39.37 -6.29 -9.58 39.00 -5.93 -10.68 38.43 -6.97 -8.61 38.42 -8.49 -8.83 2 0 26.05-999 ?-999 ?-999 ? O2 EDO J 129 mLEU^I 51 40.60 -6.08 -9.13 40.74 -6.35 -8.18 41.87 -6.31 -11.22 41.92 -7.55 -11.17 41.65 -5.50 -9.95 42.96 -5.44 -9.16 3 0 22.36-999 ?-999 ?-999 ? O2 EDO J 129 mTHR^I 52 41.99 -5.61 -12.34 41.89 -4.62 -12.21 43.18 -5.42 -14.53 43.10 -4.19 -14.63 42.24 -6.23 -13.64 40.91 -6.60 -14.40 2 0 21.60-999 ?-999 ?-999 ? O2 EDO J 129 mGLY^I 53 44.10 -6.14 -15.15 44.06 -7.12 -14.96 46.48 -6.08 -15.79 46.64 -7.25 -15.44 45.08 -5.54 -16.05-999.99-999.99-999.99 1 0 18.78-999 ?-999 ?-999 ? O2 EDO J 129 mGLY^I 54 47.47 -5.23 -15.97 47.17 -4.30 -16.15 49.67 -4.87 -16.99 49.50 -3.66 -17.17 48.88 -5.62 -15.93-999.99-999.99-999.99 1 0 15.23-999 ?-999 ?-999 ? O2 EDO J 129 mPRO^I 55 50.54 -5.59 -17.72 50.58 -6.56 -17.47 50.53 -4.29 -19.85 49.46 -4.77 -20.23 51.35 -4.98 -18.77 52.07 -6.17 -19.39 3 0 13.44-999 ?-999 ?-999 ? O2 EDO J 129 mILE~I 56 51.05 -3.17 -20.35 51.95 -2.93 -19.98 50.04 -3.16 -22.65 49.08 -2.86 -23.38 50.35 -2.37 -21.35 51.12 -1.03 -21.64 3 0 14.72-999 ?-999 ?-999 ? O2 EDO J 129 mGLN~I 57 50.81 -4.20 -22.92 51.59 -4.35 -22.31 49.03 -5.45 -24.00 48.37 -5.53 -25.03 50.50 -5.02 -24.06 51.42 -6.22 -24.16 2 0 15.45-999 ?-999 ?-999 ? O2 EDO I 128 mGLY~I 58 48.51 -5.73 -22.80 49.17 -5.67 -22.05 46.09 -5.11 -23.21 45.06 -5.51 -23.75 47.09 -6.09 -22.62-999.99-999.99-999.99 1 0 17.72-999 ?-999 ?-999 ? O2 EDO I 128 mLEU~I 59 46.39 -3.83 -23.11 47.21 -3.64 -22.57 45.64 -2.95 -25.26 44.60 -2.93 -25.93 45.58 -2.79 -23.74 46.09 -1.41 -23.36 3 0 15.16-999 ?-999 ?-999 ? O2 EDO I 128 mPHE~I 60 46.86 -3.12 -25.78 47.59 -3.19 -25.11 46.32 -4.40 -27.83 45.81 -4.32 -28.96 47.08 -3.19 -27.22 48.58 -3.29 -27.53 3 0 12.86-999 ?-999 ?-999 ? O2 EDO I 128 mASP~I 61 46.24 -5.49 -27.07 46.78 -5.43 -26.23 43.93 -6.38 -27.48 43.24 -6.88 -28.37 45.44 -6.67 -27.43 45.68 -7.79 -26.42 2 0 16.21-999 ?-999 ?-999 ? O2 EDO I 128 mVAL~I 62 43.42 -5.62 -26.52 44.08 -5.36 -25.82 41.67 -4.28 -27.70 40.60 -4.38 -28.30 42.01 -5.22 -26.51 41.62 -4.57 -25.15 3 0 17.05-999 ?-999 ?-999 ? O2 EDO I 128 mILE~I 63 42.60 -3.39 -28.05 43.42 -3.43 -27.49 42.32 -3.20 -30.50 41.45 -2.94 -31.35 42.39 -2.44 -29.16 43.53 -1.39 -29.21 3 0 13.86-999 ?-999 ?-999 ? O2 EDO I 128 mASP~I 64 43.24 -4.13 -30.65 43.81 -4.29 -29.85 42.35 -5.97 -32.08 41.85 -6.18 -33.20 43.40 -4.84 -31.90 44.83 -5.41 -31.98 2 0 14.45-999 ?-999 ?-999 ? O2 EDO I 128 mASN~I 65 42.02 -6.66 -30.99 42.40 -6.30 -30.14 39.72 -7.66 -30.61 38.89 -8.55 -30.85 41.17 -7.85 -31.07 41.79 -9.02 -30.29 2 0 18.27-999 ?-999 ?-999 ? O2 EDO I 128 mVAL~I 66 39.43 -6.54 -29.96 40.20 -5.92 -29.85 37.44 -5.03 -30.11 36.28 -5.05 -30.54 38.07 -6.27 -29.46 38.05 -6.13 -27.91 3 0 19.33-999 ?-999 ?-999 ? O2 EDO I 128 mPHE.I 67 38.21 -3.96 -30.20 39.15 -4.09 -29.91 37.58 -2.69 -32.21 38.29 -3.44 -32.90 37.68 -2.70 -30.68 38.57 -1.54 -30.22 3 0 17.12-999 ?-999 ?-999 ? O2 EDO I 128 mHIS.I 68 36.67 -1.84 -32.69 36.11 -1.43 -31.97 36.64 0.01 -34.30 36.44 0.77 -33.35 36.49 -1.51 -34.11 35.10 -1.97 -34.61 3 0 17.23-999 ?-999 ?-999 ? O2 EDO I 128 mPRO.I 69 37.01 0.46 -35.52 37.19 -0.24 -36.21 35.80 2.63 -35.40 34.73 2.19 -35.80 37.10 1.90 -35.75 37.43 2.00 -37.25 3 0 15.37-999 ?-999 ?-999 ? O2 EDO I 128 mSER.I 70 35.89 3.71 -34.64 36.83 4.02 -34.47 34.66 5.80 -34.61 35.19 6.73 -33.97 34.71 4.37 -34.10 34.74 4.34 -32.57 2 0 16.96-999 ?-999 ?-999 ? O2 EDO I 128 mPRO.I 71 34.02 6.00 -35.77 33.60 5.20 -36.20 33.35 8.39 -35.39 33.76 9.53 -35.42 33.99 7.35 -36.32 33.21 7.19 -37.63 3 0 17.66-999 ?-999 ?-999 ? O2 EDO I 128 mGLU.I 72 32.38 7.98 -34.58 32.17 7.01 -34.64 32.39 9.10 -32.33 31.91 9.87 -31.48 31.69 8.92 -33.68 30.24 8.48 -33.47 2 0 19.86-999 ?-999 ?-999 ? O2 EDO I 128 mALA.I 73 33.52 8.44 -32.12 33.80 7.86 -32.88 34.73 10.02 -30.66 35.20 10.67 -31.60 34.26 8.56 -30.85 35.46 7.59 -30.80 2 0 17.50-999 ?-999 ?-999 ? O2 EDO I 128 mLYS^I 74 34.55 10.54 -29.44 34.11 9.93 -28.79 35.70 11.88 -27.77 35.19 11.35 -26.78 34.98 11.89 -29.12 33.76 12.83 -29.09 2 0 17.79-999 ?-999 ?-999 ? O2 EDO I 128 mALA^I 75 36.92 12.43 -27.75 37.18 12.84 -28.62 37.94 13.89 -26.08 37.90 14.83 -26.88 37.77 12.44 -26.55 39.14 11.82 -26.85 2 0 16.37-999 ?-999 ?-999 ? O2 EDO I 128 mALA^I 76 38.05 14.06 -24.77 37.89 13.23 -24.24 39.53 15.18 -23.23 39.42 14.40 -22.28 38.38 15.36 -24.19 37.15 15.94 -23.45 2 0 18.20-999 ?-999 ?-999 ? O2 EDO I 128 mILE^I 77 40.65 15.88 -23.45 40.68 16.39 -24.31 41.36 16.89 -21.42 41.56 18.12 -21.57 41.75 15.88 -22.48 43.13 16.15 -23.12 3 0 17.29-999 ?-999 ?-999 ? O2 EDO I 128 mALA^I 78 40.72 16.37 -20.38 40.71 15.37 -20.37 41.07 18.01 -18.49 40.74 19.11 -18.05 40.08 17.18 -19.34 39.26 16.27 -18.43 2 0 17.44-999 ?-999 ?-999 ? C1 EDO I 130 mARG^I 79 42.23 17.44 -18.23 42.37 16.56 -18.69 44.58 17.50 -17.67 44.74 16.30 -17.89 43.20 18.04 -17.36 42.84 17.77 -15.90 2 0 13.95-999 ?-999 ?-999 ? C1 EDO I 130 mILE^I 80 45.58 18.39 -17.66 45.25 19.33 -17.72 47.66 18.81 -16.49 47.67 20.06 -16.58 47.01 17.98 -17.57 47.81 18.13 -18.91 3 0 10.57-999 ?-999 ?-999 ? C1 EDO I 130 mASP^I 81 48.08 18.15 -15.41 47.80 17.19 -15.40 50.33 18.45 -14.63 50.67 17.28 -14.79 48.88 18.77 -14.34 48.67 18.07 -13.00 2 0 8.55-999 ?-999 ?-999 ? C1 EDO I 130 mILE^I 82 51.21 19.45 -14.65 50.81 20.34 -14.41 53.50 19.90 -13.91 53.39 21.10 -13.63 52.62 19.27 -15.00 52.99 19.95 -16.37 3 0 5.22-999 ?-999 ?-999 ? C1 EDO I 130 mVAL^I 83 54.38 19.08 -13.34 54.28 18.13 -13.61 56.74 18.96 -12.73 57.00 17.79 -12.48 55.39 19.54 -12.40 55.02 19.22 -10.93 3 0 -3.64-999 ?-999 ?-999 ? O2 EDO I 130s mGLY.I 84 57.60 19.78 -13.32 57.26 20.71 -13.48 58.88 18.17 -14.69 58.33 18.30 -15.79 58.94 19.32 -13.70-999.99-999.99-999.99 1 0 -3.68-999 ?-999 ?-999 ? O2 EDO I 130s mTHR.I 85 59.44 17.04 -14.27 59.80 17.09 -13.34 58.31 14.91 -14.97 58.32 13.82 -15.56 59.52 15.85 -15.09 60.80 15.02 -14.70 2 0 7.19-999 ?-999 ?-999 ? C2 EDO I 130 mALA^I 86 57.31 15.30 -14.16 57.44 16.21 -13.78 54.86 15.13 -14.32 54.70 16.35 -14.21 56.14 14.45 -13.88 56.09 14.07 -12.35 2 0 8.12-999 ?-999 ?-999 ? O2 EDO I 130 mALA^I 87 53.91 14.33 -14.78 54.14 13.36 -14.86 51.52 13.89 -14.93 51.74 12.66 -14.97 52.63 14.89 -15.13 52.64 15.47 -16.59 2 0 8.89-999 ?-999 ?-999 ? C1 EDO I 130 mSER^I 88 50.33 14.40 -14.69 50.33 15.39 -14.57 48.03 14.15 -15.50 47.76 15.36 -15.47 49.13 13.56 -14.62 48.67 13.44 -13.18 2 0 11.85-999 ?-999 ?-999 ? C1 EDO I 130 mALA^I 89 47.37 13.27 -16.25 47.63 12.32 -16.07 45.08 12.85 -17.05 45.10 11.70 -16.60 46.37 13.66 -17.25 46.94 13.49 -18.65 2 0 13.61-999 ?-999 ?-999 ? C1 EDO I 130 mARG^I 90 43.95 13.49 -17.35 44.10 14.46 -17.54 42.09 13.00 -18.81 42.08 14.09 -19.38 42.65 12.86 -17.40 41.69 13.51 -16.40 2 0 16.97-999 ?-999 ?-999 ? C1 EDO I 130 mILE^I 91 41.62 11.90 -19.37 41.75 11.08 -18.81 39.62 11.17 -20.54 39.56 10.05 -20.01 40.97 11.87 -20.66 41.78 11.10 -21.73 3 0 17.44-999 ?-999 ?-999 ? O2 EDO I 128 mASP^I 92 38.57 11.84 -21.01 38.78 12.78 -21.27 36.92 10.96 -22.57 37.14 11.79 -23.43 37.23 11.24 -21.12 36.18 12.18 -20.54 2 0 19.46-999 ?-999 ?-999 ? O2 EDO I 128 mTHR^I 93 36.32 9.81 -22.84 36.13 9.25 -22.04 34.57 8.82 -24.29 34.21 7.95 -23.49 36.00 9.42 -24.22 36.99 8.34 -24.74 2 0 18.30-999 ?-999 ?-999 ? O2 EDO I 128 mASP^I 94 33.79 9.29 -25.25 34.24 10.01 -25.78 32.40 7.97 -26.78 33.12 8.27 -27.71 32.42 8.83 -25.52 31.51 10.03 -25.80 2 0 20.80-999 ?-999 ?-999 ? O2 EDO I 128 mASP^I 95 31.54 6.95 -26.82 31.15 6.71 -25.93 32.45 5.68 -28.78 32.60 5.83 -30.01 31.22 6.24 -28.07 30.44 7.18 -29.04 2 0 21.02-999 ?-999 ?-999 ? O2 EDO I 128 mILE^I 96 33.31 5.03 -28.01 33.08 5.07 -27.04 34.21 2.82 -28.43 34.13 2.28 -27.33 34.48 4.33 -28.54 35.79 4.80 -27.84 3 0 17.95-999 ?-999 ?-999 ? O2 EDO I 128 mSER.I 97 34.00 2.16 -29.58 34.18 2.72 -30.39 32.45 0.45 -28.64 32.50 -0.57 -27.96 33.54 0.76 -29.66 34.72 -0.21 -29.53 2 0 19.40-999 ?-999 ?-999 ? O2 EDO I 128 mGLY.I 98 31.48 1.35 -28.53 31.60 2.16 -29.11 30.56 1.53 -26.16 29.67 1.30 -25.34 30.34 1.18 -27.63-999.99-999.99-999.99 1 0 22.74-999 ?-999 ?-999 ? O2 EDO I 128 mPHE^I 99 31.74 2.07 -25.82 32.35 2.23 -26.60 32.19 3.88 -24.17 32.48 4.65 -25.10 32.09 2.38 -24.43 33.45 1.78 -24.06 3 0 21.97-999 ?-999 ?-999 ? O2 EDO I 128 mARG^I 100 31.91 4.28 -22.92 31.42 3.58 -22.40 33.30 5.33 -21.25 33.05 4.53 -20.35 32.27 5.58 -22.36 31.03 6.30 -21.79 2 0 22.34-999 ?-999 ?-999 ? O2 EDO I 128 mPHE^I 101 34.45 6.01 -21.31 34.50 6.61 -22.11 35.97 7.19 -19.69 35.90 8.21 -20.36 35.53 5.87 -20.30 36.81 5.32 -20.94 3 0 20.85-999 ?-999 ?-999 ? O2 EDO I 128 mTHR^I 102 36.45 7.15 -18.45 36.12 6.38 -17.90 38.70 7.45 -17.65 38.71 6.39 -17.00 37.37 8.16 -17.96 36.85 8.89 -16.72 2 0 21.16-999 ?-999 ?-999 ? O2 EDO I 128 mASP^I 103 39.80 8.05 -18.13 39.60 8.91 -18.60 42.00 8.51 -17.25 41.88 9.73 -17.47 41.15 7.52 -18.01 41.86 7.37 -19.36 2 0 18.79-999 ?-999 ?-999 ? O2 EDO I 128 mPHE^I 104 42.85 7.98 -16.36 42.74 7.00 -16.20 45.24 8.25 -16.01 45.46 7.03 -15.99 43.86 8.79 -15.67 43.65 8.76 -14.16 3 0 18.81-999 ?-999 ?-999 ? C1 EDO I 130 mPHE^I 105 46.16 9.15 -16.35 45.85 10.10 -16.28 48.52 9.43 -15.92 48.44 10.60 -15.64 47.47 8.81 -16.80 47.69 9.36 -18.20 3 0 16.68-999 ?-999 ?-999 ? C1 EDO I 130 mASN^I 106 49.55 8.66 -15.59 49.39 7.68 -15.73 51.83 9.19 -16.17 52.14 8.14 -16.74 50.78 9.20 -15.07 51.30 8.36 -13.87 2 0 14.81-999 ?-999 ?-999 ? O2 EDO I 130 mLEU^I 107 52.46 10.35 -16.38 52.15 11.10 -15.80 54.77 11.01 -16.79 54.74 11.78 -15.87 53.51 10.48 -17.39 53.09 11.45 -18.52 3 0 12.08-999 ?-999 ?-999 ? O2 EDO I 129 mLEU^I 108 55.89 10.61 -17.36 55.74 9.91 -18.05 57.99 11.61 -18.24 57.81 11.05 -19.33 57.22 11.14 -17.00 58.04 10.05 -16.31 3 0 10.67-999 ?-999 ?-999 ? O2 EDO I 129 mLYS^I 109 58.81 12.65 -18.06 58.82 13.02 -17.13 60.99 12.51 -19.12 61.90 12.89 -18.38 59.62 13.19 -19.14 59.77 14.71 -19.03 2 0 -7.62-999 ?-999 ?-999 ? O2 EDO I 129s mVAL^I 110 61.09 11.48 -19.94 60.30 11.39 -20.55 63.07 10.91 -21.18 62.58 10.86 -22.32 62.24 10.58 -19.97 61.77 9.10 -19.98 3 0 9.96-999 ?-999 ?-999 ? O2 EDO I 129 mGLU.I 111 64.33 11.29 -20.92 64.54 11.29 -19.95 64.67 12.66 -22.94 64.75 12.49 -24.16 65.29 11.66 -21.96 65.82 10.42 -22.67 2 0 9.99-999 ?-999 ?-999 ? O2 EDO I 129 mGLY.I 112 64.01 13.66 -22.37 63.95 13.61 -21.37 62.06 14.49 -23.71 61.49 15.39 -24.33 63.42 14.75 -23.13-999.99-999.99-999.99 1 0 6.32-999 ?-999 ?-999 ? O2 EDO I 129 mLYS^I 113 61.51 13.28 -23.54 62.04 12.64 -22.98 59.24 12.40 -23.16 59.56 11.49 -22.40 60.22 12.98 -24.16 60.37 12.01 -25.33 2 0 6.30-999 ?-999 ?-999 ? O2 EDO I 129 mTRP^I 114 58.01 12.93 -23.21 57.87 13.63 -23.91 56.53 11.07 -22.68 56.42 10.74 -23.88 56.96 12.48 -22.29 55.80 13.46 -22.30 3 0 7.11-999 ?-999 ?-999 ? O2 EDO I 129 mTHR^I 115 56.35 10.22 -21.68 56.55 10.62 -20.78 54.91 8.46 -20.76 55.07 8.89 -19.63 55.90 8.84 -21.87 57.11 7.85 -21.90 2 0 10.91-999 ?-999 ?-999 ? O2 EDO I 129 mVAL^I 116 53.91 7.66 -21.10 53.86 7.48 -22.08 53.57 5.90 -19.39 54.12 5.00 -20.03 52.98 7.09 -20.13 51.70 6.68 -20.83 3 0 13.40-999 ?-999 ?-999 ? C1 EDO I 128 mVAL^I 117 53.50 5.90 -18.05 53.14 6.74 -17.65 52.78 4.01 -16.57 52.88 2.85 -16.17 53.94 4.74 -17.26 55.08 5.07 -16.24 3 0 10.67-999 ?-999 ?-999 ? O2 EDO J 129 mSER^I 118 51.64 4.71 -16.45 51.67 5.65 -16.79 49.25 4.70 -16.47 49.15 5.93 -16.56 50.47 4.10 -15.88 50.43 4.28 -14.36 2 0 13.25-999 ?-999 ?-999 ? O2 EDO J 129 mLYS^I 119 48.32 3.84 -16.85 48.64 2.89 -16.90 46.01 3.42 -16.29 46.17 2.20 -16.12 46.97 4.23 -17.16 46.66 4.05 -18.65 2 0 16.81-999 ?-999 ?-999 ? O2 EDO J 129 mILE^I 120 45.03 4.12 -15.73 45.17 5.11 -15.77 42.61 4.09 -15.77 42.62 5.17 -16.39 43.87 3.53 -15.12 43.84 3.68 -13.57 3 0 19.42-999 ?-999 ?-999 ? O2 EDO J 129 mTYR^I 121 41.51 3.37 -15.64 41.61 2.55 -15.07 39.09 3.34 -15.43 39.19 2.36 -14.66 40.26 3.78 -16.27 40.13 3.16 -17.68 3 0 20.97-999 ?-999 ?-999 ? O2 EDO I 128 mHIS^I 122 37.99 4.05 -15.59 38.14 4.91 -16.07 35.76 3.56 -16.35 35.71 4.50 -17.13 36.69 3.62 -15.12 36.12 4.62 -14.12 3 0 23.98-999 ?-999 ?-999 ? O2 EDO I 128 mTHR^I 123 35.02 2.47 -16.45 35.21 1.79 -15.75 32.67 2.73 -16.99 32.16 2.16 -16.03 34.03 2.30 -17.51 33.96 0.84 -17.96 2 0 24.26-999 ?-999 ?-999 ? O2 EDO I 128 mHIS^I 124 32.10 3.75 -17.64 32.67 4.13 -18.38 29.70 3.28 -17.86 29.87 2.72 -18.95 30.78 4.25 -17.31 30.56 5.65 -17.90 3 0 26.54-999 ?-999 ?-999 ? O2 EDO I 128 mPRO.I 125 28.58 3.13 -17.12 28.57 3.68 -16.29 26.78 2.62 -18.83 26.93 3.76 -19.29 27.49 2.22 -17.52 26.50 2.32 -16.35 3 0 29.32-999 ?-999 ?-999 ? O2 EDO I 128 mASN.J 3 25.42 5.85 -5.59 25.41 6.29 -6.49 26.29 5.96 -3.25 25.86 6.13 -2.10 25.44 5.19 -4.26 25.93 3.73 -4.37 2 0 30.77-999 ?-999 ?-999 ? O2 EDO K 131 mTHR.J 4 27.48 6.42 -3.65 27.72 6.17 -4.59 28.62 8.64 -3.31 28.66 8.87 -4.53 28.34 7.23 -2.76 29.68 6.51 -2.41 2 0 29.14-999 ?-999 ?-999 ? O2 EDO K 131 mTHR~J 5 28.82 9.59 -2.40 28.79 9.27 -1.45 30.56 11.22 -3.02 31.42 10.43 -2.56 29.06 10.97 -2.80 28.49 11.94 -1.74 2 0 25.64-999 ?-999 ?-999 ? O2 EDO K 131 mTYR~J 6 30.88 12.33 -3.70 30.09 12.83 -4.05 32.99 12.85 -2.54 34.08 12.31 -2.34 32.28 12.74 -3.91 32.42 14.07 -4.71 3 0 24.93-999 ?-999 ?-999 ? O2 EDO K 131 mVAL~J 7 32.31 13.50 -1.58 31.40 13.82 -1.86 33.19 12.39 0.47 34.27 12.22 1.06 32.87 13.71 -0.23 31.93 14.61 0.62 3 0 24.50-999 ?-999 ?-999 ? O2 EDO K 131 mGLN~J 8 32.29 11.42 0.38 31.46 11.65 -0.13 33.77 9.42 0.42 34.60 8.87 1.15 32.55 10.13 1.00 31.32 9.23 0.89 2 0 27.85-999 ?-999 ?-999 ? O2 EDO K 131 mGLU~J 9 33.92 9.44 -0.89 33.20 9.91 -1.39 36.36 9.59 -1.24 37.41 9.00 -1.03 35.08 8.80 -1.51 34.87 8.64 -3.01 2 0 26.85-999 ?-999 ?-999 ? C1 EDO K 129 mTYR~J 10 36.24 10.92 -1.22 35.34 11.27 -1.48 37.94 11.37 0.51 39.14 11.13 0.62 37.35 11.77 -0.85 36.95 13.26 -0.83 3 0 23.32-999 ?-999 ?-999 ? C1 EDO K 129 mHIS~J 11 37.07 11.32 1.51 36.14 11.58 1.24 38.19 9.61 2.85 39.28 9.49 3.42 37.41 10.92 2.88 36.12 10.74 3.73 3 0 24.94-999 ?-999 ?-999 ? C1 EDO K 129 mALA~J 12 37.63 8.64 2.15 36.79 8.92 1.69 39.60 7.27 1.45 40.52 6.61 1.96 38.18 7.28 2.05 37.23 6.40 1.23 2 0 26.86-999 ?-999 ?-999 ? C1 EDO K 129 mILE~J 13 39.80 8.06 0.40 38.99 8.58 0.12 42.10 8.88 0.59 43.26 8.46 0.68 41.07 8.14 -0.28 40.95 8.83 -1.67 3 0 23.99-999 ?-999 ?-999 ? C1 EDO K 129 mVAL~J 14 41.68 9.93 1.28 40.73 10.19 1.11 43.02 9.72 3.36 44.16 9.76 3.74 42.56 10.64 2.21 41.92 11.97 2.73 3 0 21.97-999 ?-999 ?-999 ? C1 EDO K 129 mGLU~J 15 42.17 8.85 3.83 41.25 8.90 3.44 43.75 7.01 4.36 44.74 6.82 5.08 42.59 7.89 4.86 41.41 7.03 5.28 2 0 25.19-999 ?-999 ?-999 ? C1 EDO K 129 mVAL~J 16 43.64 6.54 3.12 42.75 6.74 2.71 45.96 6.66 2.21 47.05 6.22 2.57 44.70 5.81 2.43 44.22 5.25 1.07 3 0 23.90-999 ?-999 ?-999 ? O2 EDO J 128 mLEU~J 17 45.82 7.85 1.63 44.88 8.10 1.40 47.67 9.21 2.63 48.89 9.44 2.63 46.97 8.70 1.37 46.62 9.84 0.42 3 0 21.33-999 ?-999 ?-999 ? O2 EDO J 128 mSER~J 18 46.92 9.35 3.72 45.94 9.19 3.56 48.50 8.70 5.55 49.44 9.07 6.23 47.49 9.72 5.01 46.37 9.94 6.02 2 0 20.63-999 ?-999 ?-999 ? O2 EDO J 128 mLYS~J 19 48.29 7.42 5.22 47.45 7.27 4.71 50.55 6.56 4.88 51.64 6.33 5.42 49.24 6.35 5.60 48.68 4.97 5.22 2 0 19.39-999 ?-999 ?-999 ? O2 EDO J 128 mTYR~J 20 50.43 6.94 3.60 49.49 7.03 3.26 52.35 8.38 3.36 53.57 8.28 3.56 51.58 7.20 2.78 51.19 7.42 1.29 3 0 16.88-999 ?-999 ?-999 ? O2 EDO J 128 mASN~J 21 51.67 9.47 3.70 50.68 9.40 3.53 53.02 10.34 5.63 54.17 10.73 5.87 52.34 10.66 4.28 51.36 11.85 4.44 2 0 15.73-999 ?-999 ?-999 ? O2 EDO J 128 mGLU~J 22 52.30 9.64 6.49 51.38 9.41 6.17 54.05 8.30 7.66 55.05 8.49 8.36 52.85 9.24 7.81 51.76 8.63 8.71 2 0 15.78-999 ?-999 ?-999 ? O2 EDO J 128 mGLY~J 23 53.97 7.30 6.78 53.09 7.24 6.30 56.33 7.13 6.08 57.43 6.78 6.45 55.09 6.38 6.56-999.99-999.99-999.99 1 0 13.92-999 ?-999 ?-999 ? O2 EDO J 128 mGLY~J 24 56.15 8.15 5.24 55.19 8.34 5.02 57.91 9.80 5.79 59.14 9.83 5.98 57.28 8.93 4.71-999.99-999.99-999.99 1 0 10.95-999 ?-999 ?-999 ? O2 EDO J 128 mLYS~J 25 57.07 10.45 6.56 56.11 10.29 6.33 58.24 10.57 8.78 59.21 11.07 9.35 57.53 11.33 7.64 56.33 12.16 8.16 2 0 11.21-999 ?-999 ?-999 ? O2 EDO J 128 mLYS~J 26 57.76 9.38 9.11 56.95 9.10 8.58 59.44 7.60 9.60 60.06 6.87 10.38 58.34 8.54 10.14 57.25 7.71 10.79 2 0 11.76-999 ?-999 ?-999 ? O2 EDO J 128 mALA.J 27 59.65 7.61 8.28 59.09 8.29 7.81 60.35 5.29 7.96 61.27 4.58 8.36 60.60 6.74 7.57 62.07 7.14 7.82 2 0 9.21-999 ?-999 ?-999 ? O2 EDO J 128 mASP~J 28 59.08 4.89 7.89 58.46 5.60 7.57 57.69 3.02 7.17 56.53 3.42 7.13 58.65 3.53 8.24 57.99 3.54 9.61 2 0 12.59-999 ?-999 ?-999 ? O2 EDO J 128 mSER~J 29 58.18 2.11 6.31 59.11 1.80 6.51 56.23 0.77 5.62 55.25 0.64 4.89 57.40 1.64 5.17 58.29 0.89 4.18 2 0 14.01-999 ?-999 ?-999 ? O2 EDO J 128 mTHR~J 30 56.29 0.21 6.84 57.12 0.40 7.37 53.90 0.19 7.45 52.80 -0.35 7.32 55.19 -0.63 7.30 55.49 -1.40 8.61 2 0 17.46-999 ?-999 ?-999 ? O2 EDO J 128 mILE~J 31 54.03 1.49 7.70 54.97 1.82 7.76 52.22 2.62 6.49 51.00 2.57 6.36 52.88 2.35 7.85 53.25 3.70 8.56 3 0 17.75-999 ?-999 ?-999 ? O2 EDO J 128 mMETJ 32 53.02 2.87 5.46 53.99 2.84 5.69 52.13 1.91 3.28 51.28 1.99 2.39 52.48 3.15 4.11 53.45 4.02 3.31 2 0 17.29-999 ?-999 ?-999 ? O2 EDO J 128 mARG~J 33 52.76 0.77 3.59 53.41 0.83 4.34 51.01 -0.73 2.57 50.65 -1.05 1.42 52.51 -0.44 2.85 53.22 -1.66 3.51 2 0 -19.13-999 ?-999 ?-999 ? O2 EDO J 128s mPRO.J 34 50.13 -0.62 3.59 50.50 -0.36 4.48 48.03 -0.07 2.20 46.97 -0.47 1.67 48.70 -0.89 3.32 48.03 -0.62 4.67 3 0 22.51-999 ?-999 ?-999 ? O2 EDO J 129 mALA.J 35 48.62 1.07 1.85 49.47 1.25 2.34 48.20 1.45 -0.60 47.52 1.92 -1.53 48.04 1.98 0.83 48.66 3.35 0.95 2 0 21.18-999 ?-999 ?-999 ? O2 EDO J 129 mPHE^J 36 49.11 0.48 -0.77 49.47 0.10 0.08 49.10 -1.39 -2.44 49.18 -2.29 -1.62 49.52 0.02 -2.10 51.01 0.15 -2.21 3 0 18.00-999 ?-999 ?-999 ? O2 EDO J 129 mSER^J 37 48.64 -1.57 -3.68 48.46 -0.72 -4.17 49.76 -3.63 -4.37 50.82 -3.00 -4.50 48.41 -2.88 -4.27 47.78 -2.73 -5.65 2 0 17.76-999 ?-999 ?-999 ? O2 EDO J 129 mSER^J 38 49.69 -4.96 -4.31 48.78 -5.30 -4.10 51.42 -5.59 -5.95 52.60 -5.83 -6.23 50.88 -5.81 -4.53 50.56 -7.29 -4.29 2 0 16.43-999 ?-999 ?-999 ? O2 EDO J 129 mGLN^J 39 50.56 -5.08 -6.82 49.67 -4.87 -6.42 51.38 -3.43 -8.48 51.62 -3.05 -9.65 50.91 -4.85 -8.23 49.69 -5.14 -9.10 2 0 14.21-999 ?-999 ?-999 ? O2 EDO J 129 mALA^J 40 51.47 -2.62 -7.43 51.32 -3.04 -6.54 53.26 -1.01 -8.09 54.16 -1.85 -7.82 51.79 -1.23 -7.63 51.42 -0.38 -6.35 2 0 12.93-999 ?-999 ?-999 ? O2 EDO J 129 mTHR^J 41 53.47 0.11 -8.79 52.64 0.65 -8.94 55.09 1.95 -8.84 54.19 2.75 -8.52 54.77 0.53 -9.28 54.88 0.48 -10.83 2 0 9.49-999 ?-999 ?-999 ? O2 EDO J 129 mILE^J 42 56.39 2.23 -8.81 56.96 1.43 -8.97 57.87 3.90 -9.72 58.65 3.05 -10.11 56.92 3.59 -8.57 57.66 3.72 -7.20 3 0 8.94-999 ?-999 ?-999 ? O2 EDO J 129 mPHE^J 43 57.76 5.10 -10.30 56.99 5.64 -9.96 58.95 7.07 -11.11 58.07 7.84 -10.73 58.67 5.59 -11.30 58.13 5.36 -12.73 3 0 7.40-999 ?-999 ?-999 ? C2 EDO J 129 mGLY^J 44 60.19 7.43 -11.40 60.79 6.65 -11.51 61.72 8.88 -12.61 61.95 7.89 -13.35 60.64 8.82 -11.52-999.99-999.99-999.99 1 0 8.54-999 ?-999 ?-999 ? O1 EDO J 129 mVAL^J 45 62.35 10.05 -12.73 61.99 10.76 -12.13 64.68 10.52 -12.82 64.62 11.30 -11.86 63.43 10.27 -13.66 63.08 11.48 -14.60 3 0 8.79-999 ?-999 ?-999 ? O1 EDO J 129 mASP.J 46 65.79 9.86 -13.16 65.68 9.26 -13.95 67.85 11.25 -12.92 67.37 12.05 -13.77 67.05 10.04 -12.41 67.90 8.73 -12.39 2 0 8.49-999 ?-999 ?-999 ? O1 EDO J 129 mVAL.J 47 69.06 11.41 -12.38 69.34 10.66 -11.79 70.28 12.68 -14.15 70.47 13.78 -14.68 69.87 12.59 -12.67 71.12 12.64 -11.71 3 0 11.79-999 ?-999 ?-999 ? O1 EDO J 129 mASP.J 48 70.39 11.53 -14.82 70.26 10.72 -14.25 69.44 11.41 -17.16 69.52 10.97 -18.31 70.69 11.47 -16.27 71.56 10.25 -16.58 2 0 11.72-999 ?-999 ?-999 ? O1 EDO J 129 mASN.J 49 68.30 11.82 -16.60 68.43 12.12 -15.66 66.42 10.51 -17.68 65.51 10.43 -18.51 67.00 11.86 -17.28 67.04 12.79 -18.49 2 0 11.26-999 ?-999 ?-999 ? O1 EDO J 129 mLYS.J 50 66.90 9.44 -17.05 67.58 9.64 -16.34 65.37 7.65 -16.43 65.34 8.00 -15.25 66.45 8.12 -17.38 67.64 7.15 -17.38 2 0 7.80-999 ?-999 ?-999 ? C1 EDO J 129 mLEU^J 51 64.47 6.84 -16.96 64.57 6.71 -17.95 64.08 5.35 -15.06 64.97 4.50 -15.33 63.45 6.20 -16.15 62.56 5.30 -17.01 3 0 -5.31-999 ?-999 ?-999 ? C2 EDO J 129s mTHR^J 52 63.63 5.59 -13.84 62.96 6.33 -13.80 62.86 4.35 -11.86 61.93 5.11 -11.62 64.06 4.82 -12.69 65.09 5.60 -11.83 2 0 -3.31-999 ?-999 ?-999 ? O1 EDO J 129s mGLY^J 53 62.88 3.08 -11.45 63.68 2.55 -11.76 61.46 1.10 -11.02 62.26 0.37 -11.56 61.83 2.52 -10.63-999.99-999.99-999.99 1 0 -4.07-999 ?-999 ?-999 ? O1 EDO J 129s mGLY^J 54 60.23 0.72 -10.69 59.67 1.47 -10.35 58.72 -0.95 -9.75 57.92 -0.05 -9.42 59.76 -0.66 -10.83-999.99-999.99-999.99 1 0 4.59-999 ?-999 ?-999 ? O2 EDO J 129 mPRO^J 55 58.71 -2.16 -9.19 59.41 -2.78 -9.55 57.81 -1.59 -6.95 58.89 -1.01 -6.65 57.76 -2.54 -8.12 58.23 -3.95 -7.71 3 0 8.28-999 ?-999 ?-999 ? O2 EDO J 129 mILE~J 56 56.66 -1.39 -6.32 55.90 -1.94 -6.67 57.52 -0.78 -4.05 57.92 0.09 -3.28 56.56 -0.43 -5.22 55.09 -0.29 -4.75 3 0 10.93-999 ?-999 ?-999 ? O2 EDO J 129 mGLN~J 57 57.98 -2.03 -3.97 57.62 -2.68 -4.64 60.19 -1.47 -2.98 60.80 -1.19 -1.96 58.94 -2.37 -2.93 59.35 -3.85 -3.00 2 0 12.08-999 ?-999 ?-999 ? O2 EDO J 129 mGLY~J 58 60.55 -0.98 -4.17 60.00 -1.30 -4.93 61.48 1.25 -3.52 62.44 1.79 -2.92 61.67 -0.04 -4.31-999.99-999.99-999.99 1 0 9.27-999 ?-999 ?-999 ? O1 EDO J 129 mLEU~J 59 60.24 1.71 -3.43 59.58 1.23 -4.00 60.11 2.48 -1.08 60.74 3.21 -0.32 59.92 2.85 -2.55 58.48 3.30 -2.73 3 0 11.49-999 ?-999 ?-999 ? O1 EDO J 129 mPHE~J 60 59.54 1.35 -0.67 59.05 0.84 -1.38 61.12 0.77 1.12 61.51 1.18 2.20 59.65 0.91 0.71 58.88 -0.40 0.92 3 0 13.25-999 ?-999 ?-999 ? O2 EDO J 128 mASP~J 61 61.95 0.25 0.23 61.52 -0.06 -0.62 64.07 1.49 0.74 64.87 1.63 1.67 63.38 0.13 0.51 64.05 -0.63 -0.61 2 0 11.99-999 ?-999 ?-999 ? O2 EDO J 128 mVAL~J 62 63.79 2.47 -0.12 63.20 2.17 -0.87 63.87 4.44 1.39 64.68 5.00 2.13 64.32 3.85 0.05 63.91 4.76 -1.13 3 0 8.64-999 ?-999 ?-999 ? O2 EDO J 128 mILE~J 63 62.61 4.25 1.73 62.10 3.69 1.07 62.75 4.18 4.14 63.16 4.87 5.07 62.03 4.82 2.95 60.50 4.55 3.01 3 0 8.43-999 ?-999 ?-999 ? O2 EDO J 128 mASP~J 64 62.90 2.86 4.13 62.61 2.41 3.29 64.96 2.24 5.42 65.45 2.20 6.54 63.45 2.16 5.28 63.05 0.70 5.27 2 0 9.76-999 ?-999 ?-999 ? O2 EDO J 128 mASN~J 65 65.68 2.29 4.30 65.14 2.41 3.46 67.87 3.51 4.13 69.01 3.65 4.59 67.13 2.18 4.33 67.62 1.17 3.28 2 0 8.52-999 ?-999 ?-999 ? O2 EDO J 128 mVAL~J 66 67.25 4.46 3.45 66.30 4.24 3.22 67.35 6.90 3.86 68.11 7.72 4.38 67.90 5.71 3.07 67.73 5.97 1.57 3 0 -5.00-999 ?-999 ?-999 ? O2 EDO J 128s mPHE.J 67 66.03 7.00 3.93 65.53 6.25 3.50 65.60 8.06 6.11 65.85 6.98 6.71 65.39 8.11 4.59 63.88 8.12 4.29 3 0 3.75-999 ?-999 ?-999 ? O2 EDO J 128 mHIS.J 68 65.50 9.25 6.72 65.43 10.01 6.07 64.15 9.99 8.61 63.51 10.67 7.84 65.49 9.43 8.16 66.56 10.44 8.54 3 0 -5.16-999 ?-999 ?-999 ? O2 EDO J 128s mPRO.J 69 63.74 9.70 9.86 64.28 9.03 10.37 62.63 11.87 10.29 63.63 12.47 10.67 62.56 10.34 10.39 62.54 9.90 11.85 3 0 8.55-999 ?-999 ?-999 ? O2 EDO J 128 mSER.J 70 61.56 12.47 9.80 60.77 11.86 9.70 60.34 14.53 10.12 59.30 14.78 9.48 61.53 13.87 9.44 61.41 14.03 7.91 2 0 9.17-999 ?-999 ?-999 ? O2 EDO J 128 mPRO.J 71 60.47 14.79 11.43 61.34 14.53 11.85 58.82 16.75 11.56 57.64 17.01 11.72 59.36 15.43 12.15 59.94 15.67 13.57 3 0 12.94-999 ?-999 ?-999 ? O2 EDO J 128 mGLU.J 72 59.67 17.54 10.89 60.61 17.18 10.85 58.65 18.68 8.84 58.24 19.70 8.25 59.25 18.81 10.28 60.43 19.79 10.23 2 0 13.61-999 ?-999 ?-999 ? O2 EDO J 128 mALA.J 73 58.63 17.47 8.28 59.05 16.75 8.84 56.58 17.71 6.96 55.85 17.55 7.93 58.02 17.23 6.96 58.07 15.73 6.55 2 0 12.41-999 ?-999 ?-999 ? O2 EDO J 128 mLYS^J 74 56.18 18.33 5.86 56.89 18.42 5.17 54.30 18.47 4.33 54.95 18.76 3.30 54.82 18.84 5.70 54.76 20.36 5.89 2 0 14.19-999 ?-999 ?-999 ? O1 EDO K 129 mALA^J 75 53.13 17.84 4.31 52.71 17.74 5.21 51.25 18.12 2.75 50.59 18.67 3.65 52.54 17.35 3.06 52.24 15.85 3.14 2 0 13.64-999 ?-999 ?-999 ? O1 EDO K 129 mALA^J 76 50.90 18.17 1.48 51.56 17.77 0.85 49.03 17.87 0.02 49.68 17.58 -0.97 49.63 18.78 1.05 49.88 20.16 0.44 2 0 12.10-999 ?-999 ?-999 ? C1 EDO K 129 mILE^J 77 47.81 17.41 0.26 47.44 17.61 1.16 46.38 17.71 -1.62 45.26 18.17 -1.34 47.08 16.67 -0.75 46.11 15.64 -0.16 3 0 13.91-999 ?-999 ?-999 ? C1 EDO K 129 mALA^J 78 47.10 18.12 -2.65 47.92 17.56 -2.78 45.46 19.01 -4.31 44.65 19.93 -4.52 46.77 19.25 -3.52 47.94 19.46 -4.50 2 0 11.18-999 ?-999 ?-999 ? C1 EDO K 129 mARG^J 79 45.25 17.76 -4.72 45.90 17.09 -4.36 43.82 15.94 -5.51 44.73 15.09 -5.42 44.16 17.42 -5.62 44.52 17.73 -7.07 2 0 14.01-999 ?-999 ?-999 ? C1 EDO K 129 mILE^J 80 42.51 15.64 -5.45 41.93 16.43 -5.24 40.83 14.37 -6.65 39.86 15.05 -6.37 41.99 14.28 -5.67 41.49 13.59 -4.39 3 0 17.80-999 ?-999 ?-999 ? C1 EDO K 129 mASP^J 81 40.99 13.75 -7.82 41.90 13.34 -7.90 39.32 12.30 -8.77 40.05 11.32 -8.81 39.96 13.67 -8.88 40.63 13.59 -10.25 2 0 19.84-999 ?-999 ?-999 ? C1 EDO K 129 mILE^J 82 38.00 12.19 -8.66 37.51 13.07 -8.72 36.26 10.67 -9.52 35.34 11.49 -9.65 37.35 10.90 -8.49 36.71 10.75 -7.06 3 0 23.49-999 ?-999 ?-999 ? O2 EDO I 130 mVAL^J 83 36.37 9.57 -10.26 37.20 9.04 -10.10 35.13 7.69 -11.06 35.97 6.88 -11.44 35.35 9.18 -11.20 35.71 9.58 -12.66 3 0 25.40-999 ?-999 ?-999 ? C1 EDO I 130 mGLY.J 84 33.97 7.36 -10.48 33.40 8.15 -10.27 34.55 5.20 -9.37 34.85 5.53 -8.22 33.54 5.99 -10.19-999.99-999.99-999.99 1 0 28.86-999 ?-999 ?-999 ? C1 EDO I 130 mTHR.J 85 35.08 4.15 -9.99 34.70 4.01 -10.91 37.57 3.76 -9.55 38.48 3.05 -9.10 36.12 3.29 -9.42 36.05 1.86 -10.05 2 0 27.43-999 ?-999 ?-999 ? O2 EDO J 129 mALA^J 86 37.80 4.91 -10.17 36.96 5.41 -10.40 39.39 6.80 -9.88 38.48 7.58 -9.76 39.15 5.40 -10.49 39.32 5.47 -12.02 2 0 24.66-999 ?-999 ?-999 ? O2 EDO J 129 mALA^J 87 40.62 7.09 -9.49 41.28 6.37 -9.67 42.38 8.68 -9.16 43.22 7.76 -9.37 40.94 8.38 -8.87 40.72 8.35 -7.33 2 0 21.99-999 ?-999 ?-999 ? O2 EDO I 130 mSER^J 88 42.67 9.98 -9.16 41.89 10.58 -9.01 44.27 11.49 -8.31 43.41 12.33 -8.04 44.00 10.47 -9.36 44.07 11.10 -10.75 2 0 18.30-999 ?-999 ?-999 ? O2 EDO I 130 mALA^J 89 45.46 11.47 -7.71 46.10 10.77 -8.04 47.14 13.00 -6.82 48.00 12.37 -7.42 45.76 12.40 -6.65 45.63 11.72 -5.28 2 0 16.72-999 ?-999 ?-999 ? O2 EDO I 130 mARG^J 90 47.29 14.24 -6.36 46.43 14.63 -6.04 48.90 15.24 -4.84 48.08 15.82 -4.11 48.57 14.95 -6.30 48.52 16.27 -7.09 2 0 13.55-999 ?-999 ?-999 ? O2 EDO I 130 mILE^J 91 50.11 14.88 -4.44 50.61 14.36 -5.13 51.99 15.91 -3.23 52.91 15.43 -3.92 50.65 15.21 -3.11 50.80 14.00 -2.16 3 0 13.34-999 ?-999 ?-999 ? C1 EDO K 129 mASP^J 92 52.08 17.07 -2.60 51.20 17.39 -2.24 53.86 17.69 -1.03 53.09 17.80 -0.09 53.33 17.81 -2.46 53.12 19.26 -2.83 2 0 10.73-999 ?-999 ?-999 ? C1 EDO K 129 mTHR^J 93 55.18 17.47 -0.87 55.69 17.44 -1.73 57.10 18.10 0.51 57.94 17.97 -0.38 55.80 17.29 0.44 56.10 15.82 0.77 2 0 12.42-999 ?-999 ?-999 ? O1 EDO K 129 mASP^J 94 57.21 18.94 1.54 56.36 18.99 2.07 59.14 19.02 3.03 58.51 18.44 3.94 58.40 19.72 1.90 58.03 21.10 2.46 2 0 11.79-999 ?-999 ?-999 ? O1 EDO K 129 mASP^J 95 60.47 19.15 2.99 60.80 19.54 2.13 61.21 17.35 4.57 61.08 17.11 5.78 61.36 18.77 4.07 61.22 19.75 5.23 2 0 10.31-999 ?-999 ?-999 ? C2 EDO J 128 mILE^J 96 61.25 16.43 3.62 61.32 16.81 2.69 62.60 14.44 3.57 63.04 14.37 2.39 61.20 15.01 3.89 60.01 14.33 3.17 3 0 8.13-999 ?-999 ?-999 ? O2 EDO J 128 mSER.J 97 63.33 14.13 4.64 62.87 14.26 5.52 65.55 14.49 3.60 66.38 13.98 2.85 64.69 13.64 4.51 64.68 12.20 4.02 2 0 -4.56-999 ?-999 ?-999 ? O2 EDO J 128s mGLY.J 98 65.37 15.80 3.69 64.64 16.07 4.32 65.68 17.05 1.54 66.28 17.86 0.85 66.18 16.74 2.94-999.99-999.99-999.99 1 0 5.71-999 ?-999 ?-999 ? C2 EDO J 128 mPHE^J 99 64.58 16.40 1.15 64.22 15.79 1.85 62.60 17.27 -0.20 61.89 17.30 0.78 63.97 16.58 -0.18 63.68 15.22 -0.82 3 0 7.57-999 ?-999 ?-999 ? O1 EDO J 128 mARG^J 100 62.24 17.77 -1.38 62.96 17.74 -2.07 60.42 17.62 -2.92 61.08 17.66 -3.97 60.93 18.31 -1.66 61.01 19.82 -1.86 2 0 11.26-999 ?-999 ?-999 ? O1 EDO J 128 mPHE^J 101 59.25 17.00 -2.82 58.81 17.15 -1.93 57.28 16.69 -4.34 56.52 17.26 -3.54 58.67 16.17 -3.89 58.47 14.73 -3.39 3 0 11.72-999 ?-999 ?-999 ? O2 EDO I 130 mTHR^J 102 56.95 16.44 -5.60 57.74 16.31 -6.21 55.32 14.91 -6.51 56.10 14.40 -7.31 55.56 16.35 -6.04 55.23 17.36 -7.14 2 0 9.89-999 ?-999 ?-999 ? O2 EDO I 130 mASP^J 103 54.28 14.28 -5.97 53.78 14.84 -5.31 52.53 12.94 -7.01 51.66 13.75 -6.66 53.88 12.92 -6.29 53.69 12.09 -5.01 2 0 12.50-999 ?-999 ?-999 ? O2 EDO I 130 mPHE^J 104 52.35 12.05 -8.00 53.19 11.59 -8.30 50.70 10.30 -8.47 51.54 9.43 -8.71 51.06 11.78 -8.61 51.03 12.15 -10.08 3 0 13.30-999 ?-999 ?-999 ? O2 EDO I 130 mPHE^J 105 49.47 10.04 -8.04 48.91 10.86 -7.93 47.73 8.37 -8.60 46.81 9.20 -8.73 48.96 8.72 -7.76 48.52 8.59 -6.28 3 0 17.06-999 ?-999 ?-999 ? O2 EDO I 130 mASN^J 106 47.73 7.14 -9.12 48.62 6.68 -9.07 46.06 5.49 -8.71 46.82 4.62 -8.27 46.57 6.50 -9.72 46.93 5.78 -11.02 2 0 18.16-999 ?-999 ?-999 ? O2 EDO J 129 mLEU^J 107 44.76 5.59 -8.37 44.27 6.31 -8.85 42.91 4.08 -8.01 42.25 4.68 -8.85 44.13 4.72 -7.39 43.67 5.48 -6.14 3 0 20.52-999 ?-999 ?-999 ? O2 EDO J 129 mLEU^J 108 42.60 2.87 -7.55 43.27 2.49 -6.92 40.69 1.69 -6.70 41.34 1.42 -5.65 41.39 2.17 -7.94 41.72 1.00 -8.86 3 0 22.52-999 ?-999 ?-999 ? O2 EDO J 129 mLYS^J 109 39.37 1.60 -6.80 39.00 1.90 -7.68 38.32 -0.38 -5.94 37.46 -0.78 -6.71 38.54 1.11 -5.72 37.20 1.83 -5.68 2 0 25.82-999 ?-999 ?-999 ? O2 EDO J 129 mVAL^J 110 39.15 -1.18 -5.28 39.75 -0.71 -4.64 38.48 -3.24 -4.24 38.90 -3.02 -3.10 39.17 -2.61 -5.45 40.64 -3.12 -5.56 3 0 25.41-999 ?-999 ?-999 ? O2 EDO J 129 mGLU.J 111 37.42 -3.99 -4.51 37.20 -4.03 -5.48 36.26 -3.73 -2.32 36.51 -4.01 -1.13 36.64 -4.68 -3.47 37.40 -5.92 -2.99 2 0 28.74-999 ?-999 ?-999 ? O2 EDO J 129 mGLY.J 112 35.68 -2.60 -2.70 35.62 -2.49 -3.69 36.23 -0.72 -1.09 35.86 0.16 -0.32 35.19 -1.61 -1.75-999.99-999.99-999.99 1 0 30.41-999 ?-999 ?-999 ? O2 EDO J 129 mLYS^J 113 37.51 -0.90 -1.44 37.62 -1.56 -2.19 39.63 0.37 -1.83 40.10 -0.31 -2.75 38.64 -0.22 -0.81 39.40 -1.18 0.13 2 0 27.69-999 ?-999 ?-999 ? O2 EDO J 129 mTRP^J 114 39.93 1.66 -1.64 39.45 2.07 -0.87 42.30 1.97 -2.27 42.76 1.80 -1.13 40.86 2.39 -2.49 40.73 3.89 -2.25 3 0 25.05-999 ?-999 ?-999 ? O2 EDO J 129 mTHR^J 115 42.99 1.75 -3.38 42.47 1.96 -4.21 45.18 1.94 -4.48 44.69 2.18 -5.59 44.36 1.24 -3.40 44.41 -0.31 -3.65 2 0 21.47-999 ?-999 ?-999 ? O2 EDO J 129 mVAL^J 116 46.44 2.22 -4.15 46.71 1.96 -3.23 47.92 1.81 -6.03 48.45 0.75 -5.58 47.34 2.86 -5.09 48.50 3.61 -4.38 3 0 18.24-999 ?-999 ?-999 ? O2 EDO J 129 mVAL^J 117 47.79 2.04 -7.33 47.24 2.84 -7.56 49.66 1.75 -8.99 50.42 1.06 -9.58 48.44 1.13 -8.31 47.47 0.52 -9.37 3 0 15.65-999 ?-999 ?-999 ? O2 EDO J 129 mSER^J 118 49.83 3.08 -8.92 49.10 3.56 -8.43 51.28 5.02 -8.77 50.38 5.82 -8.62 51.00 3.74 -9.51 50.79 4.06 -11.02 2 0 13.33-999 ?-999 ?-999 ? O2 EDO J 129 mLYS^J 119 52.52 5.20 -8.32 53.07 4.36 -8.29 54.13 6.92 -8.87 55.01 6.10 -9.23 53.03 6.50 -7.91 53.58 6.43 -6.47 2 0 13.39-999 ?-999 ?-999 ? O2 EDO J 129 mILE^J 120 54.09 8.19 -9.27 53.21 8.63 -9.12 55.60 10.10 -9.09 54.79 10.62 -8.34 55.25 8.85 -9.88 55.07 9.22 -11.37 3 0 12.30-999 ?-999 ?-999 ? C2 EDO J 129 mTYR^J 121 56.79 10.63 -9.31 57.33 10.16 -10.02 58.22 12.60 -9.39 58.85 12.09 -10.35 57.26 11.78 -8.57 57.91 11.36 -7.23 3 0 11.86-999 ?-999 ?-999 ? O2 EDO I 130 mHIS^J 122 58.29 13.88 -9.04 57.52 14.17 -8.47 60.06 15.25 -8.13 59.41 15.63 -7.16 59.35 14.79 -9.42 58.80 16.01 -10.13 3 0 9.08-999 ?-999 ?-999 ? O2 EDO I 130 mTHR^J 123 61.38 15.22 -8.16 61.75 14.83 -9.01 62.61 17.15 -7.38 63.21 17.41 -8.41 62.22 15.71 -7.05 63.47 14.84 -6.91 2 0 10.75-999 ?-999 ?-999 ? O2 EDO I 130 mHIS.J 124 62.21 18.09 -6.52 61.68 17.76 -5.74 63.98 19.71 -6.34 64.51 19.01 -5.49 62.52 19.48 -6.72 61.61 20.39 -5.88 3 0 9.28-999 ?-999 ?-999 ? O2 EDO I 130 mPRO.J 125 64.62 20.69 -6.97 64.07 21.15 -7.66 66.10 21.60 -5.21 65.10 22.14 -4.69 66.00 21.03 -6.63 66.37 22.07 -7.69 3 0 11.42-999 ?-999 ?-999 ? O2 EDO I 130 mSER.J 126 67.27 21.47 -4.59 67.97 21.02 -5.15 67.69 23.44 -3.10 66.72 24.22 -3.17 67.50 21.93 -3.20 68.74 21.24 -2.63 2 0 11.42-999 ?-999 ?-999 ? O1 EDO J 128 mASN.K 3 60.79 33.60 -0.90 61.21 34.26 -0.28 59.35 31.60 -1.02 59.68 31.31 0.14 60.16 32.62 -1.83 61.22 31.92 -2.70 2 0 7.93-999 ?-999 ?-999 ? O1 EDO K 129 mTHR.K 4 58.26 31.10 -1.61 58.11 31.40 -2.55 57.15 28.91 -1.70 57.27 28.91 -2.93 57.38 30.17 -0.89 56.03 30.81 -0.57 2 0 -5.35-999 ?-999 ?-999 ? O1 EDO K 129s mTHR~K 5 56.80 27.84 -1.01 56.72 28.00 -0.03 55.08 26.33 -1.87 54.25 27.05 -1.30 56.58 26.54 -1.65 57.13 25.36 -0.82 2 0 -4.41-999 ?-999 ?-999 ? O1 EDO K 129s mTYR~K 6 54.76 25.33 -2.68 55.56 24.89 -3.09 52.68 24.55 -1.64 51.52 24.90 -1.43 53.39 24.92 -2.94 53.38 23.72 -3.89 3 0 4.01-999 ?-999 ?-999 ? O1 EDO K 129 mVAL~K 7 53.38 23.80 -0.80 54.31 23.61 -1.13 52.51 24.49 1.38 51.42 24.54 2.00 52.84 23.31 0.49 53.80 22.32 1.19 3 0 7.41-999 ?-999 ?-999 ? O1 EDO K 129 mGLN~K 8 53.43 25.44 1.43 54.24 25.24 0.88 52.01 27.42 1.79 51.17 27.81 2.63 53.25 26.65 2.22 54.49 27.54 2.12 2 0 7.22-999 ?-999 ?-999 ? O1 EDO K 129 mGLU~K 9 51.84 27.61 0.47 52.55 27.22 -0.12 49.40 27.60 0.19 48.36 28.17 0.50 50.69 28.36 -0.01 50.83 28.75 -1.49 2 0 5.79-999 ?-999 ?-999 ? O1 EDO K 129 mTYR~K 10 49.46 26.30 -0.05 50.36 26.00 -0.37 47.77 25.52 1.54 46.58 25.66 1.74 48.32 25.39 0.14 48.77 23.94 -0.05 3 0 8.12-999 ?-999 ?-999 ? O1 EDO K 129 mHIS~K 11 48.65 25.48 2.53 49.61 25.40 2.27 47.58 26.91 4.27 46.56 26.97 4.97 48.16 25.54 3.90 49.21 25.02 4.87 3 0 10.84-999 ?-999 ?-999 ? O1 EDO K 129 mALA~K 12 48.17 27.97 3.73 49.00 27.76 3.23 46.19 29.43 3.27 45.30 30.00 3.86 47.61 29.34 3.87 48.51 30.30 3.22 2 0 10.77-999 ?-999 ?-999 ? O1 EDO K 129 mILE~K 13 46.00 28.87 2.07 46.82 28.45 1.68 43.70 28.03 2.14 42.54 28.45 2.28 44.72 28.89 1.40 44.82 28.44 -0.07 3 0 11.18-999 ?-999 ?-999 ? O1 EDO K 129 mVAL~K 14 44.11 26.87 2.64 45.06 26.65 2.42 42.72 26.74 4.69 41.55 26.59 5.05 43.23 26.03 3.44 43.86 24.67 3.81 3 0 13.77-999 ?-999 ?-999 ? O1 EDO K 129 mGLU~K 15 43.58 27.53 5.32 44.49 27.53 4.92 42.03 29.26 6.11 41.08 29.44 6.86 43.19 28.34 6.49 44.41 29.17 6.96 2 0 15.48-999 ?-999 ?-999 ? O2 EDO K 130 mVAL~K 16 42.12 29.85 4.93 42.96 29.64 4.42 39.77 29.97 4.14 38.70 30.33 4.60 41.07 30.73 4.43 41.58 31.50 3.19 3 0 14.55-999 ?-999 ?-999 ? O1 EDO K 130 mLEU~K 17 39.88 28.89 3.39 40.82 28.68 3.14 38.04 27.38 4.18 36.81 27.17 4.17 38.73 28.08 2.98 39.21 27.04 1.96 3 0 16.31-999 ?-999 ?-999 ? O2 EDO K 128 mSER~K 18 38.83 27.05 5.20 39.80 27.21 5.03 37.32 27.47 7.12 36.28 27.06 7.63 38.29 26.50 6.45 39.43 26.14 7.41 2 0 18.14-999 ?-999 ?-999 ? O2 EDO K 128 mLYS~K 19 37.63 28.76 7.12 38.54 28.97 6.74 35.32 29.71 6.89 34.24 29.81 7.50 36.68 29.75 7.64 37.28 31.13 7.48 2 0 15.13-999 ?-999 ?-999 ? O2 EDO K 128 mTYR~K 20 35.38 29.58 5.56 36.31 29.62 5.18 33.43 28.10 5.15 32.22 28.11 5.36 34.18 29.39 4.75 34.53 29.33 3.23 3 0 13.68-999 ?-999 ?-999 ? O2 EDO K 128 mASN~K 21 34.14 26.99 5.27 35.12 27.09 5.10 32.88 25.78 7.04 31.78 25.28 7.27 33.48 25.72 5.62 34.45 24.52 5.52 2 0 17.23-999 ?-999 ?-999 ? O2 EDO K 128 mGLU~K 22 33.62 26.40 7.96 34.47 26.78 7.60 32.04 27.46 9.52 31.05 27.13 10.14 33.22 26.49 9.37 34.40 26.94 10.23 2 0 17.78-999 ?-999 ?-999 ? O2 EDO K 128 mGLY~K 23 32.15 28.63 8.89 33.06 28.80 8.50 29.74 28.94 8.25 28.65 29.16 8.80 31.01 29.57 8.78-999.99-999.99-999.99 1 0 14.62-999 ?-999 ?-999 ? O2 EDO K 128 mGLY~K 24 29.86 28.16 7.17 30.79 28.10 6.83 28.11 26.46 7.52 26.90 26.48 7.76 28.72 27.47 6.57-999.99-999.99-999.99 1 0 14.41-999 ?-999 ?-999 ? O2 EDO K 131 mLYS~K 25 28.96 25.62 8.11 29.91 25.76 7.86 27.87 25.12 10.32 26.91 24.54 10.84 28.52 24.58 9.04 29.74 23.72 9.39 2 0 17.86-999 ?-999 ?-999 ? O2 EDO K 131 mLYS~K 26 28.39 26.23 10.84 29.19 26.58 10.35 26.68 27.82 11.66 26.07 28.36 12.56 27.82 26.86 12.01 28.92 27.57 12.82 2 0 18.70-999 ?-999 ?-999 ? O2 EDO K 131 mALA.K 27 26.38 27.97 10.37 26.85 27.31 9.78 25.77 30.33 10.48 24.88 30.96 11.07 25.47 28.98 9.85 23.99 28.57 10.05 2 0 15.35-999 ?-999 ?-999 ? O2 EDO K 131 mASP~K 28 27.03 30.78 10.35 27.63 30.19 9.82 28.34 32.82 10.02 29.53 32.53 9.92 27.45 32.04 10.97 28.22 31.78 12.27 2 0 13.80-999 ?-999 ?-999 ? O1 EDO K 128 mSER~K 29 27.80 33.87 9.40 26.88 34.13 9.70 29.76 35.31 8.87 30.70 35.56 8.11 28.55 34.55 8.34 27.67 35.51 7.53 2 0 10.17-999 ?-999 ?-999 ? O1 EDO K 128 mTHR~K 30 29.75 35.66 10.16 28.92 35.39 10.64 32.17 35.54 10.72 33.25 36.11 10.61 30.88 36.37 10.78 30.60 36.80 12.26 2 0 10.32-999 ?-999 ?-999 ? O1 EDO K 128 mILE~K 31 32.03 34.22 10.76 31.08 33.91 10.83 33.78 33.29 9.29 35.00 33.39 9.13 33.18 33.30 10.71 32.79 31.88 11.20 3 0 13.01-999 ?-999 ?-999 ? O1 EDO K 128 mMETK 32 32.93 33.24 8.27 31.97 33.27 8.54 33.75 34.48 6.23 34.51 34.53 5.27 33.41 33.15 6.88 32.40 32.39 6.02 2 0 10.91-999 ?-999 ?-999 ? O2 EDO K 128 mARG~K 33 33.19 35.56 6.77 32.63 35.38 7.58 34.85 37.24 5.86 35.12 37.71 4.74 33.38 36.89 6.20 32.73 37.96 7.10 2 0 -7.62-999 ?-999 ?-999 ? O2 EDO K 128s mPRO.K 34 35.81 36.99 6.77 35.47 36.58 7.62 37.89 36.63 5.30 38.96 37.08 4.86 37.23 37.32 6.51 37.93 36.85 7.79 3 0 9.29-999 ?-999 ?-999 ? C2 EDO K 128 mALA.K 35 37.27 35.57 4.79 36.41 35.37 5.26 37.61 35.49 2.33 38.32 35.21 1.38 37.79 34.77 3.67 37.11 33.38 3.62 2 0 10.49-999 ?-999 ?-999 ? O2 EDO K 128 mPHE^K 36 36.69 36.47 2.29 36.34 36.73 3.19 36.65 38.54 0.96 36.44 39.30 1.90 36.24 37.09 1.04 34.71 37.05 0.94 3 0 7.52-999 ?-999 ?-999 ? O2 EDO K 128 mSER^K 37 37.17 38.92 -0.21 37.44 38.16 -0.80 35.97 41.03 -0.55 34.89 40.45 -0.81 37.31 40.32 -0.58 37.87 40.40 -2.02 2 0 6.92-999 ?-999 ?-999 ? C2 EDO K 128 mSER^K 38 36.01 42.31 -0.21 36.91 42.65 0.04 34.17 43.18 -1.65 32.95 43.37 -1.80 34.80 43.13 -0.22 35.13 44.54 0.30 2 0 3.93-999 ?-999 ?-999 ? C2 EDO K 128 mGLN^K 39 34.99 42.97 -2.68 35.94 42.80 -2.42 34.15 41.60 -4.60 33.84 41.44 -5.81 34.54 42.99 -4.07 35.62 43.66 -4.93 2 0 6.73-999 ?-999 ?-999 ? O2 EDO K 128 mALA^K 40 34.19 40.57 -3.74 34.53 40.81 -2.83 32.31 39.13 -4.60 31.46 39.94 -4.22 33.77 39.23 -4.14 34.08 38.19 -3.03 2 0 7.01-999 ?-999 ?-999 ? O2 EDO K 128 mTHR^K 41 32.08 38.14 -5.47 32.90 37.64 -5.74 30.44 36.36 -5.76 31.36 35.52 -5.60 30.75 37.83 -5.99 30.61 38.19 -7.51 2 0 7.00-999 ?-999 ?-999 ? C1 EDO K 131 mILE^K 42 29.15 36.06 -5.77 28.55 36.86 -5.82 27.62 34.53 -6.82 26.74 35.38 -6.99 28.65 34.69 -5.72 28.00 34.33 -4.34 3 0 5.92-999 ?-999 ?-999 ? C1 EDO K 131 mPHE^K 43 27.75 33.45 -7.57 28.54 32.88 -7.35 26.56 31.66 -8.75 27.46 30.82 -8.56 26.82 33.14 -8.63 27.32 33.68 -9.99 3 0 6.87-999 ?-999 ?-999 ? O2 EDO K 131 mGLY^K 44 25.33 31.38 -9.11 24.73 32.18 -9.15 23.73 30.13 -10.41 23.43 31.19 -10.92 24.87 30.03 -9.41-999.99-999.99-999.99 1 0 8.42-999 ?-999 ?-999 ? O2 EDO K 131 mVAL^K 45 23.07 29.02 -10.69 23.37 28.21 -10.18 20.76 28.54 -10.95 20.83 27.54 -10.24 22.00 29.02 -11.67 22.37 28.10 -12.85 3 0 10.59-999 ?-999 ?-999 ? O2 EDO K 131 mASP.K 46 19.64 29.26 -11.09 19.73 30.04 -11.71 17.61 27.82 -11.11 18.07 27.28 -12.12 18.40 28.92 -10.37 17.54 30.18 -10.10 2 0 10.69-999 ?-999 ?-999 ? O2 EDO K 131 mVAL.K 47 16.43 27.48 -10.58 16.16 28.03 -9.80 15.19 26.65 -12.59 15.04 25.72 -13.37 15.63 26.37 -11.14 14.41 26.04 -10.22 3 0 14.14-999 ?-999 ?-999 ? O2 EDO K 131 mASP.K 48 15.03 27.93 -12.95 15.14 28.58 -12.19 15.98 28.49 -15.24 15.90 29.14 -16.29 14.74 28.33 -14.33 13.97 29.66 -14.32 2 0 15.44-999 ?-999 ?-999 ? O2 EDO K 131 mASN.K 49 17.12 27.92 -14.82 17.03 27.44 -13.95 18.90 29.43 -15.72 19.76 29.71 -16.56 18.37 28.00 -15.57 18.23 27.35 -16.95 2 0 15.00-999 ?-999 ?-999 ? O2 EDO K 131 mLYS.K 50 18.41 30.32 -14.86 17.78 29.94 -14.19 19.90 32.04 -13.94 19.96 31.50 -12.83 18.77 31.74 -14.93 17.57 32.63 -14.64 2 0 12.72-999 ?-999 ?-999 ? O2 EDO K 131 mLEU^K 51 20.80 32.91 -14.35 20.69 33.22 -15.30 21.30 33.97 -12.19 20.37 34.78 -12.24 21.86 33.36 -13.46 22.76 34.38 -14.16 3 0 10.19-999 ?-999 ?-999 ? O2 EDO K 131 mTHR^K 52 21.88 33.59 -11.05 22.62 32.93 -11.15 22.60 34.36 -8.81 23.49 33.53 -8.69 21.43 34.13 -9.77 20.36 33.22 -9.10 2 0 6.55-999 ?-999 ?-999 ? O2 EDO K 131 mGLY^K 53 22.59 35.53 -8.18 21.82 36.12 -8.42 23.95 37.38 -7.39 23.11 38.18 -7.81 23.59 35.92 -7.22-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? O2 EDO K 131s mGLY^K 54 25.19 37.72 -7.07 25.79 36.95 -6.83 26.72 39.32 -6.03 27.55 38.45 -5.84 25.64 39.11 -7.07-999.99-999.99-999.99 1 0 -3.70-999 ?-999 ?-999 ? C1 EDO K 131s mPRO^K 55 26.73 40.49 -5.38 26.03 41.14 -5.68 27.71 39.70 -3.26 26.69 39.13 -2.92 27.68 40.79 -4.32 27.18 42.11 -3.74 3 0 -4.12-999 ?-999 ?-999 ? O1 EDO K 131s mILE~K 56 28.87 39.42 -2.72 29.61 40.01 -3.05 28.23 38.56 -0.41 27.92 37.61 0.31 29.04 38.33 -1.72 30.54 38.11 -1.42 3 0 -5.29-999 ?-999 ?-999 ? O2 EDO K 128s mGLN~K 57 27.82 39.81 -0.14 28.20 40.52 -0.74 25.65 39.16 0.89 25.12 38.73 1.91 26.90 40.08 0.97 26.48 41.57 1.00 2 0 -4.43-999 ?-999 ?-999 ? O2 EDO K 128s mGLY~K 58 25.16 38.91 -0.31 25.64 39.35 -1.07 24.23 36.61 0.05 23.28 35.97 0.54 24.00 38.04 -0.47-999.99-999.99-999.99 1 0 -3.44-999 ?-999 ?-999 ? C1 EDO K 131s mLEU~K 59 25.47 36.13 -0.05 26.10 36.72 -0.55 25.65 34.90 2.06 25.02 33.99 2.67 25.83 34.84 0.54 27.27 34.46 0.22 3 0 5.18-999 ?-999 ?-999 ? O2 EDO K 131 mPHE~K 60 26.17 35.97 2.66 26.58 36.64 2.04 24.73 36.25 4.60 24.45 35.78 5.69 26.14 36.13 4.11 26.98 37.33 4.58 3 0 7.98-999 ?-999 ?-999 ? O1 EDO K 128 mASP~K 61 23.84 36.87 3.81 24.24 37.27 2.98 21.71 35.58 4.16 20.95 35.31 5.10 22.41 36.95 4.13 21.68 37.91 3.17 2 0 7.87-999 ?-999 ?-999 ? O2 EDO K 131 mVAL~K 62 21.98 34.73 3.18 22.56 35.13 2.47 21.99 32.48 4.30 21.25 31.68 4.89 21.46 33.34 3.14 21.83 32.65 1.79 3 0 7.39-999 ?-999 ?-999 ? O2 EDO K 131 mILE~K 63 23.27 32.63 4.61 23.75 33.30 4.05 23.23 32.22 7.02 22.88 31.34 7.82 23.90 31.86 5.71 25.43 32.13 5.82 3 0 10.21-999 ?-999 ?-999 ? O2 EDO K 131 mASP~K 64 23.05 33.52 7.24 23.33 34.11 6.49 20.95 33.85 8.60 20.42 33.61 9.70 22.49 33.99 8.50 22.91 35.46 8.74 2 0 12.29-999 ?-999 ?-999 ? O2 EDO K 131 mASN~K 65 20.23 33.97 7.48 20.78 34.07 6.65 18.07 32.73 6.95 16.87 32.57 7.14 18.76 33.98 7.49 18.23 35.20 6.73 2 0 12.04-999 ?-999 ?-999 ? O2 EDO K 131 mVAL~K 66 18.80 31.84 6.28 19.76 32.10 6.20 18.86 29.39 6.41 18.18 28.49 6.87 18.23 30.61 5.74 18.42 30.56 4.19 3 0 11.74-999 ?-999 ?-999 ? O2 EDO K 131 mPHE.K 67 20.19 29.38 6.47 20.64 30.21 6.16 20.71 28.03 8.48 20.53 28.99 9.23 20.89 28.21 6.96 22.38 28.26 6.57 3 0 13.24-999 ?-999 ?-999 ? O2 EDO K 131 mHIS.K 68 20.75 26.76 8.89 20.77 26.09 8.15 22.07 25.62 10.56 22.61 24.99 9.64 20.77 26.39 10.30 19.54 25.54 10.67 3 0 17.00-999 ?-999 ?-999 ? O2 EDO K 131 mPRO.K 69 22.59 25.68 11.80 22.14 26.29 12.45 23.57 23.42 11.70 22.48 22.84 11.92 23.75 24.88 12.13 23.83 25.00 13.65 3 0 19.23-999 ?-999 ?-999 ? O2 EDO K 131 mSER.K 70 24.60 22.84 11.08 25.43 23.40 11.07 25.64 20.60 10.94 26.64 20.44 10.23 24.52 21.51 10.48 24.57 21.63 8.96 2 0 20.19-999 ?-999 ?-999 ? O2 EDO K 131 mPRO.K 71 25.49 20.00 12.14 24.64 20.20 12.64 26.88 17.90 11.70 27.98 17.36 11.79 26.55 19.10 12.62 26.04 18.63 13.99 3 0 23.62-999 ?-999 ?-999 ? O2 EDO K 131 mGLU.K 72 25.96 17.49 10.84 25.09 17.98 10.90 27.08 16.88 8.65 27.52 16.05 7.86 26.24 16.41 9.89 24.92 15.74 9.43 2 0 23.92-999 ?-999 ?-999 ? O2 EDO K 131 mALA.K 73 27.29 18.20 8.51 26.92 18.75 9.25 29.43 18.24 7.22 30.21 18.25 8.17 28.01 18.76 7.35 28.01 20.30 7.39 2 0 20.94-999 ?-999 ?-999 ? O2 EDO K 131 mLYS^K 74 29.78 17.79 6.00 29.05 17.87 5.32 31.53 17.92 4.42 30.81 17.86 3.42 31.09 17.24 5.72 31.06 15.72 5.56 2 0 22.36-999 ?-999 ?-999 ? O2 EDO K 131 mALA^K 75 32.65 18.64 4.51 33.01 18.67 5.44 34.62 18.68 2.98 35.37 18.20 3.84 33.28 19.32 3.36 33.46 20.80 3.65 2 0 20.71-999 ?-999 ?-999 ? O2 EDO K 131 mALA^K 76 34.91 18.66 1.68 34.19 19.05 1.11 36.73 19.21 0.22 36.08 19.67 -0.73 36.15 18.12 1.14 35.89 16.84 0.38 2 0 21.03-999 ?-999 ?-999 ? C1 EDO K 129 mILE^K 77 37.93 19.68 0.54 38.27 19.39 1.44 39.30 19.66 -1.45 40.42 19.14 -1.25 38.65 20.55 -0.40 39.65 21.50 0.31 3 0 17.36-999 ?-999 ?-999 ? C1 EDO K 129 mALA^K 78 38.57 19.45 -2.53 37.75 20.01 -2.57 40.19 18.83 -4.34 40.94 17.91 -4.71 38.90 18.51 -3.58 37.72 18.39 -4.56 2 0 17.43-999 ?-999 ?-999 ? C1 EDO K 129 mARG^K 79 40.44 20.13 -4.52 39.81 20.73 -4.03 41.84 22.06 -5.01 40.91 22.88 -4.82 41.52 20.63 -5.34 41.17 20.51 -6.84 2 0 13.95-999 ?-999 ?-999 ? C1 EDO K 129 mILE^K 80 43.13 22.35 -4.89 43.70 21.53 -4.80 44.77 23.81 -5.94 45.81 23.13 -5.82 43.66 23.73 -4.90 44.20 24.20 -3.53 3 0 10.63-999 ?-999 ?-999 ? C1 EDO K 129 mASP^K 81 44.55 24.63 -6.98 43.65 25.07 -6.96 46.19 26.20 -7.69 45.43 27.16 -7.46 45.55 24.87 -8.02 44.85 25.10 -9.34 2 0 8.68-999 ?-999 ?-999 ? C1 EDO K 129 mILE^K 82 47.50 26.27 -7.60 47.97 25.42 -7.83 49.24 27.92 -8.20 50.13 27.12 -8.49 48.17 27.53 -7.19 48.83 27.38 -5.80 3 0 5.11-999 ?-999 ?-999 ? C2 EDO K 129 mVAL^K 83 49.15 29.14 -8.75 48.34 29.64 -8.46 50.40 31.13 -9.25 49.59 32.01 -9.47 50.13 29.68 -9.66 49.69 29.61 -11.15 3 0 3.79-999 ?-999 ?-999 ? O2 EDO K 129 mGLY.K 84 51.55 31.33 -8.64 52.13 30.52 -8.59 50.92 33.23 -7.11 50.67 32.68 -6.03 51.92 32.63 -8.09-999.99-999.99-999.99 1 0 -3.82-999 ?-999 ?-999 ? O2 EDO K 129s mTHR.K 85 50.34 34.36 -7.53 50.61 34.63 -8.45 47.94 34.76 -6.98 47.04 35.42 -6.46 49.41 35.15 -6.74 49.58 36.67 -7.07 2 0 5.80-999 ?-999 ?-999 ? C1 EDO K 130 mALA^K 86 47.74 33.73 -7.81 48.60 33.33 -8.12 46.18 31.79 -7.84 47.10 30.94 -7.92 46.38 33.24 -8.22 46.13 33.46 -9.72 2 0 7.88-999 ?-999 ?-999 ? C2 EDO K 129 mALA^K 87 44.96 31.48 -7.47 44.30 32.23 -7.48 43.16 29.86 -7.40 42.31 30.75 -7.41 44.63 30.15 -7.10 44.96 29.89 -5.58 2 0 8.40-999 ?-999 ?-999 ? C2 EDO K 129 mSER^K 88 42.90 28.59 -7.70 43.71 28.02 -7.77 41.32 26.87 -7.01 42.18 25.99 -6.88 41.54 28.09 -7.89 41.35 27.76 -9.38 2 0 11.55-999 ?-999 ?-999 ? C2 EDO K 129 mALA^K 89 40.15 26.80 -6.39 39.51 27.53 -6.62 38.44 25.14 -5.74 37.54 25.85 -6.20 39.84 25.72 -5.45 39.98 26.18 -4.00 2 0 13.64-999 ?-999 ?-999 ? C2 EDO K 129 mARG^K 90 38.29 23.86 -5.48 39.15 23.41 -5.24 36.68 22.66 -4.12 37.49 21.94 -3.55 36.99 23.18 -5.53 37.03 21.98 -6.46 2 0 17.06-999 ?-999 ?-999 ? C1 EDO K 129 mILE^K 91 35.50 22.98 -3.59 34.98 23.63 -4.14 33.71 21.69 -2.51 32.79 22.26 -3.09 35.04 22.40 -2.31 34.89 23.46 -1.22 3 0 18.13-999 ?-999 ?-999 ? O2 EDO K 131 mASP^K 92 33.62 20.43 -2.07 34.48 20.05 -1.73 31.85 19.57 -0.71 32.65 19.28 0.19 32.35 19.69 -2.11 32.53 18.32 -2.72 2 0 18.75-999 ?-999 ?-999 ? O2 EDO K 131 mTHR^K 93 30.54 19.78 -0.51 30.02 19.97 -1.34 28.64 18.93 0.79 27.80 19.13 -0.10 29.94 19.75 0.83 29.65 21.14 1.37 2 0 18.11-999 ?-999 ?-999 ? O2 EDO K 131 mASP^K 94 28.53 17.97 1.71 29.37 17.85 2.26 26.60 17.67 3.17 27.26 18.03 4.16 27.32 17.17 1.91 27.65 15.69 2.18 2 0 19.97-999 ?-999 ?-999 ? O2 EDO K 131 mASP^K 95 25.27 17.63 3.16 24.89 17.48 2.25 24.67 19.11 5.08 24.86 19.17 6.30 24.43 17.77 4.39 24.68 16.62 5.38 2 0 19.84-999 ?-999 ?-999 ? O2 EDO K 131 mILE^K 96 24.66 20.17 4.28 24.58 19.96 3.31 23.33 22.14 4.63 22.91 22.45 3.51 24.74 21.52 4.81 25.96 22.31 4.17 3 0 16.74-999 ?-999 ?-999 ? O2 EDO K 131 mSER.K 97 22.59 22.23 5.73 23.06 21.93 6.56 20.35 22.06 4.65 19.63 22.73 3.90 21.20 22.73 5.72 21.16 24.26 5.55 2 0 16.22-999 ?-999 ?-999 ? O2 EDO K 131 mGLY.K 98 20.44 20.74 4.58 21.09 20.34 5.24 20.20 19.90 2.20 19.57 19.30 1.34 19.68 19.94 3.62-999.99-999.99-999.99 1 0 17.80-999 ?-999 ?-999 ? O2 EDO K 131 mPHE^K 99 21.34 20.54 1.93 21.79 20.93 2.73 23.20 19.91 0.37 23.96 19.68 1.33 21.87 20.63 0.56 22.14 22.10 0.14 3 0 15.83-999 ?-999 ?-999 ? O2 EDO K 131 mARG^K 100 23.46 19.49 -0.87 22.65 19.48 -1.46 25.22 20.11 -2.35 24.43 20.50 -3.20 24.78 19.07 -1.33 24.75 17.68 -1.97 2 0 17.04-999 ?-999 ?-999 ? O2 EDO K 131 mPHE^K 101 26.46 20.57 -2.24 26.95 20.19 -1.46 28.39 21.09 -3.71 29.13 20.37 -3.01 27.03 21.53 -3.19 27.29 22.86 -2.50 3 0 14.89-999 ?-999 ?-999 ? O2 EDO K 131 mTHR^K 102 28.70 21.53 -4.94 27.92 21.71 -5.53 30.30 23.20 -5.62 29.50 23.83 -6.32 30.08 21.72 -5.37 30.42 20.94 -6.63 2 0 15.93-999 ?-999 ?-999 ? O2 EDO K 131 mASP^K 103 31.38 23.74 -5.02 31.90 23.07 -4.50 33.11 25.24 -5.83 34.00 24.40 -5.62 31.77 25.15 -5.11 32.02 25.74 -3.73 2 0 13.94-999 ?-999 ?-999 ? O2 EDO K 131 mPHE^K 104 33.23 26.25 -6.68 32.36 26.69 -6.90 34.81 28.11 -6.84 33.97 29.01 -6.91 34.49 26.69 -7.26 34.45 26.59 -8.80 3 0 15.17-999 ?-999 ?-999 ? O2 EDO K 131 mPHE^K 105 36.06 28.30 -6.42 36.63 27.48 -6.53 37.77 30.07 -6.68 38.68 29.29 -7.03 36.55 29.54 -5.87 37.04 29.36 -4.44 3 0 15.15-999 ?-999 ?-999 ? O2 EDO K 131 mASN^K 106 37.79 31.38 -6.93 36.94 31.84 -6.72 39.56 32.89 -6.34 38.82 33.69 -5.75 38.99 32.05 -7.47 38.64 32.94 -8.67 2 0 14.29-999 ?-999 ?-999 ? C2 EDO K 129 mLEU^K 107 40.85 32.73 -6.07 41.32 32.09 -6.68 42.72 34.16 -5.48 43.39 33.74 -6.41 41.51 33.41 -4.99 41.98 32.42 -3.89 3 0 11.17-999 ?-999 ?-999 ? O1 EDO K 130 mLEU^K 108 43.01 35.28 -4.82 42.33 35.52 -4.14 45.01 36.32 -3.82 44.42 36.42 -2.76 44.22 36.06 -5.10 43.88 37.37 -5.80 3 0 7.65-999 ?-999 ?-999 ? O1 EDO K 130 mLYS^K 109 46.33 36.38 -3.92 46.70 36.25 -4.85 47.37 38.13 -2.71 48.17 38.67 -3.49 47.17 36.61 -2.75 48.49 35.87 -2.84 2 0 -4.46-999 ?-999 ?-999 ? O1 EDO K 130s mVAL^K 110 46.62 38.79 -1.85 46.11 38.19 -1.23 47.26 40.72 -0.56 46.89 40.32 0.54 46.53 40.25 -1.80 45.08 40.77 -1.78 3 0 3.90-999 ?-999 ?-999 ? O1 EDO K 130 mGLU.K 111 48.30 41.54 -0.76 48.41 41.79 -1.72 49.54 40.92 1.31 49.42 41.08 2.54 49.18 42.02 0.31 48.59 43.28 0.99 2 0 -3.70-999 ?-999 ?-999 ? O1 EDO K 130s mGLY.K 112 50.02 39.81 0.75 50.03 39.84 -0.25 49.46 37.68 2.03 49.83 36.72 2.70 50.49 38.67 1.50-999.99-999.99-999.99 1 0 -3.36-999 ?-999 ?-999 ? O2 EDO K 130s mLYS^K 113 48.17 37.92 1.78 48.01 38.73 1.20 46.13 36.71 1.19 45.63 37.58 0.47 47.11 37.08 2.31 46.35 37.78 3.42 2 0 6.22-999 ?-999 ?-999 ? O1 EDO K 130 mTRP^K 114 45.81 35.42 1.13 46.29 34.87 1.80 43.44 35.31 0.49 43.01 35.30 1.65 44.85 34.87 0.17 44.94 33.33 0.12 3 0 7.73-999 ?-999 ?-999 ? O1 EDO K 130 mTHR^K 115 42.69 35.66 -0.54 43.17 35.55 -1.42 40.46 35.64 -1.57 40.95 35.57 -2.68 41.31 36.17 -0.40 41.27 37.73 -0.34 2 0 9.89-999 ?-999 ?-999 ? O1 EDO K 130 mVAL^K 116 39.21 35.27 -1.31 38.96 35.32 -0.34 37.70 36.08 -3.07 37.16 36.96 -2.41 38.30 34.84 -2.37 37.17 33.97 -1.79 3 0 11.22-999 ?-999 ?-999 ? O2 EDO K 128 mVAL^K 117 37.76 36.11 -4.40 38.31 35.37 -4.79 35.87 36.60 -5.93 34.99 37.36 -6.32 37.09 37.14 -5.20 38.07 37.84 -6.20 3 0 10.49-999 ?-999 ?-999 ? O2 EDO K 128 mSER^K 118 35.78 35.27 -6.09 36.55 34.74 -5.75 34.30 33.34 -6.24 35.20 32.52 -6.19 34.59 34.70 -6.75 34.77 34.59 -8.28 2 0 11.38-999 ?-999 ?-999 ? C1 EDO K 131 mLYS^K 119 33.05 33.11 -5.89 32.49 33.93 -5.81 31.41 31.49 -6.64 30.53 32.33 -6.87 32.53 31.77 -5.64 32.00 31.61 -4.21 2 0 10.60-999 ?-999 ?-999 ? O2 EDO K 131 mILE^K 120 31.41 30.30 -7.22 32.28 29.80 -7.13 29.91 28.43 -7.38 30.75 27.80 -6.73 30.23 29.79 -7.92 30.40 29.74 -9.49 3 0 10.39-999 ?-999 ?-999 ? O2 EDO K 131 mTYR^K 121 28.72 27.93 -7.67 28.16 28.49 -8.29 27.30 25.99 -7.99 26.63 26.63 -8.82 28.29 26.67 -7.09 27.69 26.88 -5.68 3 0 11.16-999 ?-999 ?-999 ? O2 EDO K 131 mHIS^K 122 27.26 24.67 -7.84 28.05 24.32 -7.33 25.51 23.09 -7.19 26.18 22.47 -6.34 26.20 23.81 -8.34 26.74 22.75 -9.29 3 0 13.33-999 ?-999 ?-999 ? O2 EDO K 131 mTHR^K 123 24.18 23.15 -7.18 23.80 23.66 -7.95 22.94 21.16 -6.66 22.25 21.08 -7.67 23.36 22.52 -6.12 22.12 23.39 -5.79 2 0 13.57-999 ?-999 ?-999 ? O2 EDO K 131 mHIS^K 124 23.37 20.10 -5.99 23.93 20.33 -5.19 21.63 18.39 -5.99 21.16 18.86 -4.95 23.05 18.74 -6.41 24.02 17.74 -5.79 3 0 17.34-999 ?-999 ?-999 ? O2 EDO K 131 mPRO.K 125 20.96 17.55 -6.79 21.50 17.21 -7.56 19.39 16.26 -5.34 20.29 15.48 -5.04 19.56 17.15 -6.57 19.23 16.36 -7.83 3 0 19.23-999 ?-999 ?-999 ? O2 EDO K 131 mASN.L 3 21.62 13.73 -18.87 21.86 13.41 -17.96 22.51 14.52 -21.12 22.51 14.19 -22.31 21.27 14.22 -20.25 20.34 15.44 -20.18 2 0 27.33-999 ?-999 ?-999 ? O2 EDO K 131 mTHR.L 4 23.55 15.10 -20.51 23.42 15.24 -19.53 26.04 14.95 -20.56 26.15 14.92 -19.33 24.77 15.50 -21.23 24.84 17.04 -21.37 2 0 26.96-999 ?-999 ?-999 ? O2 EDO K 131 mTHR~L 5 27.01 14.55 -21.38 26.84 14.73 -22.35 29.28 14.94 -20.59 29.17 16.10 -21.04 28.22 13.89 -20.87 28.79 12.87 -21.88 2 0 27.43-999 ?-999 ?-999 ? O2 EDO I 128 mTYR~L 6 30.33 14.55 -19.85 30.25 13.64 -19.46 32.04 15.85 -21.00 32.29 17.02 -21.19 31.48 15.42 -19.66 32.60 14.76 -18.83 3 0 25.83-999 ?-999 ?-999 ? O2 EDO I 128 mVAL~L 7 32.25 14.91 -21.93 31.96 13.98 -21.68 32.04 16.37 -23.96 32.58 17.36 -24.50 32.88 15.30 -23.23 33.17 14.12 -24.13 3 0 22.89-999 ?-999 ?-999 ? O2 EDO I 128 mGLN~L 8 30.71 16.19 -23.94 30.40 15.35 -23.50 29.94 18.55 -23.87 30.07 19.58 -24.57 29.82 17.19 -24.54 28.38 16.72 -24.48 2 0 25.61-999 ?-999 ?-999 ? O2 EDO I 128 mGLU~L 9 29.95 18.58 -22.53 29.88 17.70 -22.07 31.46 20.48 -22.04 31.58 21.68 -22.21 30.07 19.87 -21.86 29.74 19.77 -20.37 2 0 25.25-999 ?-999 ?-999 ? O2 EDO K 131 mTYR~L 10 32.50 19.65 -22.00 32.25 18.71 -21.74 33.96 20.77 -23.66 34.55 21.83 -23.78 33.87 20.06 -22.29 34.85 18.86 -22.27 3 0 23.37-999 ?-999 ?-999 ? C1 EDO I 130 mHIS~L 11 33.38 20.14 -24.69 32.99 19.26 -24.43 32.71 22.09 -26.04 33.25 23.05 -26.60 33.33 20.71 -26.06 32.53 19.81 -27.02 3 0 23.97-999 ?-999 ?-999 ? O2 EDO I 128 mALA~L 12 31.57 22.18 -25.37 31.28 21.32 -24.95 31.62 24.55 -24.56 31.63 25.72 -25.02 30.82 23.43 -25.24 29.53 23.17 -24.50 2 0 26.13-999 ?-999 ?-999 ? O2 EDO K 131 mILE~L 13 32.27 24.21 -23.44 32.15 23.26 -23.15 34.33 25.62 -23.55 34.66 26.82 -23.56 33.10 25.16 -22.73 33.52 24.64 -21.33 3 0 24.11-999 ?-999 ?-999 ? O2 EDO K 131 mVAL~L 14 34.98 24.69 -24.26 34.62 23.77 -24.16 35.70 26.02 -26.22 36.45 26.92 -26.54 36.11 25.05 -25.11 36.84 23.78 -25.65 3 0 22.03-999 ?-999 ?-999 ? O1 EDO I 130 mGLU~L 15 34.50 25.86 -26.77 34.02 25.04 -26.47 33.85 28.22 -27.19 34.23 29.18 -27.87 33.96 26.81 -27.75 32.62 26.32 -28.30 2 0 25.21-999 ?-999 ?-999 ? O1 EDO I 130 mVAL~L 16 33.42 28.34 -25.93 33.14 27.48 -25.51 34.77 30.16 -24.98 35.07 31.30 -25.32 33.37 29.64 -25.25 32.56 29.55 -23.96 3 0 24.73-999 ?-999 ?-999 ? C1 EDO K 131 mLEU~L 17 35.61 29.32 -24.38 35.23 28.42 -24.18 37.85 30.05 -25.26 38.75 30.89 -25.17 36.98 29.72 -24.03 37.66 28.70 -23.14 3 0 21.67-999 ?-999 ?-999 ? O1 EDO I 130 mSER~L 18 37.59 29.39 -26.38 36.88 28.70 -26.28 38.07 31.14 -28.11 38.96 31.74 -28.69 38.28 29.69 -27.64 37.83 28.74 -28.74 2 0 21.98-999 ?-999 ?-999 ? O1 EDO I 130 mLYS~L 19 36.88 31.68 -27.86 36.23 31.04 -27.45 37.46 34.01 -27.35 37.95 35.02 -27.85 36.59 33.08 -28.16 35.12 33.38 -27.90 2 0 24.73-999 ?-999 ?-999 ? O1 EDO I 130 mTYR~L 20 37.63 33.68 -26.08 37.09 32.90 -25.76 39.98 34.35 -25.78 40.65 35.39 -25.89 38.55 34.40 -25.24 38.48 33.87 -23.79 3 0 22.53-999 ?-999 ?-999 ? O1 EDO I 130 mASN~L 21 40.46 33.15 -26.10 39.83 32.39 -25.98 42.00 33.77 -27.93 42.99 34.52 -28.11 41.83 33.01 -26.60 42.17 31.52 -26.82 2 0 19.90-999 ?-999 ?-999 ? O1 EDO I 130 mGLU~L 22 41.02 33.63 -28.83 40.27 33.04 -28.53 41.05 35.85 -29.99 41.79 36.60 -30.64 41.10 34.32 -30.15 40.00 33.83 -31.08 2 0 22.91-999 ?-999 ?-999 ? O1 EDO I 130 mGLY~L 23 40.18 36.34 -29.11 39.62 35.66 -28.65 41.38 38.33 -28.27 41.80 39.42 -28.61 40.09 37.78 -28.86-999.99-999.99-999.99 1 0 24.71-999 ?-999 ?-999 ? O1 EDO I 130 mGLY~L 24 42.01 37.57 -27.38 41.52 36.72 -27.15 44.38 38.09 -27.86 45.08 39.12 -27.94 43.30 37.97 -26.80-999.99-999.99-999.99 1 0 21.83-999 ?-999 ?-999 ? O1 EDO I 130 mLYS~L 25 44.49 37.06 -28.69 43.79 36.36 -28.55 45.34 38.00 -30.80 46.31 38.52 -31.32 45.52 36.94 -29.71 45.47 35.53 -30.32 2 0 21.34-999 ?-999 ?-999 ? C1 EDO I 129 mLYS~L 26 44.10 38.32 -31.15 43.39 37.82 -30.66 43.71 40.74 -31.55 43.56 41.69 -32.29 43.82 39.33 -32.15 42.56 38.97 -32.93 2 0 24.81-999 ?-999 ?-999 ? C1 EDO I 129 mALA~L 27 43.81 40.84 -30.22 44.08 39.99 -29.76 42.24 42.75 -29.94 42.19 43.95 -30.26 43.55 42.09 -29.49 44.71 43.06 -29.62 2 0 25.78-999 ?-999 ?-999 ? O1 EDO I 130 mASP~L 28 41.17 41.96 -29.95 41.35 41.03 -29.64 38.82 41.96 -29.36 38.43 40.79 -29.33 39.87 42.43 -30.39 39.56 41.90 -31.79 2 0 28.46-999 ?-999 ?-999 ? O1 EDO I 130 mSER~L 29 38.38 42.88 -28.52 38.69 43.81 -28.71 36.15 42.07 -27.93 35.43 41.40 -27.21 37.50 42.53 -27.42 37.29 43.71 -26.46 2 0 27.45-999 ?-999 ?-999 ? C1 EDO K 131 mTHR~L 30 35.78 42.47 -29.16 36.46 42.99 -29.67 34.35 40.63 -29.86 33.27 40.08 -29.70 34.47 42.13 -29.66 34.11 42.89 -30.99 2 0 28.08-999 ?-999 ?-999 ? C1 EDO K 131 mILE~L 31 35.47 39.95 -30.15 36.28 40.53 -30.21 35.25 37.72 -29.02 34.53 36.71 -28.99 35.49 38.48 -30.34 36.82 38.01 -30.98 3 0 28.80-999 ?-999 ?-999 ? C1 EDO K 131 mMETL 32 35.88 38.20 -27.93 36.42 39.02 -28.14 34.56 37.96 -25.75 34.14 37.21 -24.85 35.80 37.59 -26.58 37.05 37.88 -25.75 2 0 25.52-999 ?-999 ?-999 ? C1 EDO K 131 mARG~L 33 34.01 39.13 -26.03 34.41 39.59 -26.82 31.75 38.62 -25.08 31.24 38.46 -23.99 32.89 39.65 -25.25 32.41 40.98 -25.86 2 0 23.14-999 ?-999 ?-999 ? C1 EDO K 131 mPRO.L 34 31.36 37.89 -26.17 31.82 38.09 -27.03 30.60 35.74 -24.97 29.65 35.05 -24.56 30.32 36.86 -25.98 30.15 36.27 -27.39 3 0 22.97-999 ?-999 ?-999 ? C1 EDO K 131 mALA.L 35 31.87 35.53 -24.59 32.53 36.11 -25.07 31.87 34.96 -22.12 31.86 34.10 -21.23 32.23 34.54 -23.55 33.72 34.19 -23.60 2 0 21.54-999 ?-999 ?-999 ? C1 EDO K 131 mPHE^L 36 31.66 36.26 -21.88 31.63 36.84 -22.70 30.08 37.26 -20.26 29.40 37.90 -21.07 31.49 36.78 -20.54 32.42 37.96 -20.31 3 0 18.25-999 ?-999 ?-999 ? C1 EDO K 131 mSER^L 37 29.63 36.95 -19.05 30.22 36.34 -18.53 28.56 38.96 -18.37 29.69 39.44 -18.09 28.38 37.46 -18.55 28.06 36.77 -17.21 2 0 15.27-999 ?-999 ?-999 ? C1 EDO K 131 mSER^L 38 27.47 39.71 -18.55 26.70 39.21 -18.93 27.85 41.35 -16.76 28.35 42.41 -16.39 27.44 41.14 -18.21 26.03 41.73 -18.43 2 0 15.02-999 ?-999 ?-999 ? O1 EDO K 131 mGLN^L 39 27.69 40.32 -15.94 27.34 39.49 -16.38 29.45 39.98 -14.18 29.81 39.91 -12.98 28.00 40.40 -14.52 27.02 39.51 -13.74 2 0 11.57-999 ?-999 ?-999 ? C1 EDO K 131 mALA^L 40 30.26 39.66 -15.19 29.88 39.82 -16.10 32.53 40.15 -14.30 32.36 41.37 -14.49 31.60 39.11 -14.93 32.24 38.51 -16.21 2 0 13.39-999 ?-999 ?-999 ? C1 EDO K 131 mTHR^L 41 33.49 39.66 -13.52 33.39 38.68 -13.34 35.89 39.94 -13.46 36.03 38.76 -13.83 34.56 40.47 -12.98 34.58 40.44 -11.44 2 0 14.09-999 ?-999 ?-999 ? C1 EDO K 131 mILE^L 42 36.89 40.81 -13.40 36.61 41.75 -13.18 39.11 40.96 -12.54 38.95 42.12 -12.17 38.26 40.42 -13.65 38.83 40.94 -15.03 3 0 16.59-999 ?-999 ?-999 ? O1 EDO K 130 mPHE^L 43 39.99 40.13 -11.98 39.95 39.19 -12.34 42.28 39.90 -11.03 42.42 38.73 -11.40 40.90 40.55 -10.94 40.35 40.25 -9.54 3 0 12.83-999 ?-999 ?-999 ? O1 EDO K 130 mGLY^L 44 43.28 40.68 -10.63 43.02 41.64 -10.52 45.27 41.07 -9.29 44.62 41.91 -8.63 44.62 40.21 -10.37-999.99-999.99-999.99 1 0 9.91-999 ?-999 ?-999 ? O1 EDO K 130 mVAL^L 45 46.58 40.89 -9.11 46.99 40.21 -9.72 48.32 42.51 -8.82 48.97 42.05 -9.75 47.32 41.64 -8.09 48.00 40.66 -7.12 3 0 6.82-999 ?-999 ?-999 ? O1 EDO K 130 mASP.L 46 48.45 43.78 -8.41 47.88 44.05 -7.64 50.83 44.50 -8.55 51.07 43.69 -7.66 49.39 44.66 -9.09 48.90 46.11 -9.08 2 0 8.46-999 ?-999 ?-999 ? O1 EDO K 130 mVAL.L 47 51.76 45.32 -9.05 51.41 45.96 -9.73 53.37 45.59 -7.12 54.36 45.19 -6.52 53.17 45.26 -8.62 54.07 46.18 -9.51 3 0 8.82-999 ?-999 ?-999 ? C1 EDO K 130 mASP.L 48 52.40 46.29 -6.53 51.68 46.59 -7.14 51.68 45.57 -4.25 51.45 45.79 -3.05 52.43 46.59 -5.09 51.81 47.96 -4.83 2 0 7.72-999 ?-999 ?-999 ? O1 EDO K 130 mASN.L 49 51.27 44.47 -4.88 51.51 44.46 -5.85 49.09 43.72 -3.92 48.45 43.03 -3.14 50.56 43.40 -4.24 51.34 42.90 -3.02 2 0 -4.18-999 ?-999 ?-999 ? O1 EDO K 130s mLYS.L 50 48.55 44.76 -4.56 49.15 45.20 -5.23 46.24 44.61 -5.32 46.60 44.35 -6.51 47.19 45.19 -4.29 47.08 46.74 -4.29 2 0 6.65-999 ?-999 ?-999 ? O1 EDO K 130 mLEU^L 51 45.01 44.38 -4.88 44.90 44.55 -3.90 43.66 44.95 -6.85 43.39 46.13 -6.57 43.93 43.93 -5.76 42.64 43.70 -4.97 3 0 8.44-999 ?-999 ?-999 ? O1 EDO K 130 mTHR^L 52 43.69 44.50 -8.09 43.92 43.54 -8.19 42.37 44.74 -10.13 42.45 43.54 -10.42 43.40 45.39 -9.20 44.66 45.79 -9.98 2 0 11.34-999 ?-999 ?-999 ? O1 EDO K 130 mGLY^L 53 41.38 45.53 -10.54 41.39 46.45 -10.17 38.97 45.48 -11.12 38.78 46.56 -10.57 40.37 45.02 -11.47-999.99-999.99-999.99 1 0 14.57-999 ?-999 ?-999 ? O1 EDO K 130 mGLY^L 54 37.99 44.65 -11.47 38.29 43.79 -11.87 35.74 44.52 -12.40 35.90 43.36 -12.83 36.59 45.02 -11.25-999.99-999.99-999.99 1 0 14.25-999 ?-999 ?-999 ? O2 EDO K 128 mPRO^L 55 34.86 45.40 -12.91 34.86 46.30 -12.48 34.74 44.52 -15.24 35.83 45.02 -15.55 33.97 45.03 -14.03 33.28 46.34 -14.36 3 0 15.50-999 ?-999 ?-999 ? O1 EDO K 131 mILE~L 56 34.15 43.56 -15.94 33.23 43.32 -15.63 35.15 43.91 -18.22 36.11 43.72 -18.98 34.84 42.92 -17.07 34.07 41.66 -17.55 3 0 17.64-999 ?-999 ?-999 ? O1 EDO K 131 mGLN~L 57 34.40 45.01 -18.31 33.63 45.05 -17.67 36.19 46.51 -19.21 36.78 46.83 -20.24 34.72 46.05 -19.28 33.79 47.26 -19.15 2 0 20.11-999 ?-999 ?-999 ? O1 EDO K 131 mGLY~L 58 36.79 46.50 -18.02 36.17 46.28 -17.26 39.16 45.85 -18.60 40.21 46.28 -19.10 38.22 46.78 -17.84-999.99-999.99-999.99 1 0 20.95-999 ?-999 ?-999 ? O1 EDO K 130 mLEU~L 59 38.81 44.57 -18.67 38.04 44.33 -18.08 39.43 44.06 -21.03 40.44 44.16 -21.73 39.53 43.62 -19.56 38.98 42.21 -19.41 3 0 20.74-999 ?-999 ?-999 ? O1 EDO K 130 mPHE~L 60 38.20 44.35 -21.46 37.49 44.24 -20.76 38.72 46.03 -23.21 39.32 46.05 -24.28 37.93 44.78 -22.84 36.43 44.93 -23.14 3 0 24.34-999 ?-999 ?-999 ? O1 EDO K 131 mASP~L 61 38.75 47.02 -22.32 38.15 46.83 -21.54 41.08 47.97 -22.63 41.74 48.58 -23.47 39.57 48.26 -22.46 39.45 49.14 -21.21 2 0 24.41-999 ?-999 ?-999 ? O1 EDO K 130 mVAL~L 62 41.62 47.10 -21.78 40.98 46.73 -21.11 43.31 46.04 -23.21 44.29 46.33 -23.88 43.04 46.75 -21.86 43.51 45.87 -20.67 3 0 22.04-999 ?-999 ?-999 ? O1 EDO K 130 mILE~L 63 42.40 45.15 -23.62 41.61 45.06 -23.02 42.53 45.36 -26.05 43.42 45.36 -26.92 42.57 44.39 -24.86 41.50 43.29 -25.01 3 0 24.31-999 ?-999 ?-999 ? O1 EDO K 130 mASP~L 64 41.51 46.22 -26.08 40.89 46.15 -25.30 42.37 48.33 -27.20 42.71 48.82 -28.29 41.37 47.16 -27.17 39.93 47.69 -27.22 2 0 27.48-999 ?-999 ?-999 ? O1 EDO K 130 mASN~L 65 42.84 48.78 -26.04 42.55 48.26 -25.23 45.18 49.71 -25.69 46.02 50.54 -26.00 43.70 49.95 -26.02 43.14 51.00 -25.05 2 0 26.68-999 ?-999 ?-999 ? O1 EDO K 130 mVAL~L 66 45.50 48.59 -25.07 44.74 47.95 -24.97 47.52 47.19 -25.34 48.68 47.33 -25.75 46.85 48.34 -24.58 46.84 48.08 -23.05 3 0 24.15-999 ?-999 ?-999 ? O1 EDO K 130 mPHE.L 67 46.79 46.08 -25.52 45.88 46.11 -25.11 47.51 45.21 -27.75 46.87 46.08 -28.32 47.32 44.91 -26.26 46.40 43.69 -26.11 3 0 24.58-999 ?-999 ?-999 ? C1 EDO K 130 mHIS.L 68 48.40 44.44 -28.35 48.92 43.86 -27.72 48.36 43.01 -30.28 48.56 42.03 -29.52 48.62 44.43 -29.79 50.07 44.80 -30.13 3 0 25.65-999 ?-999 ?-999 ? O1 EDO I 130 mPRO.L 69 47.92 42.88 -31.54 47.70 43.72 -32.04 49.08 40.69 -31.88 50.20 41.19 -32.09 47.79 41.53 -32.09 47.50 41.76 -33.57 3 0 24.32-999 ?-999 ?-999 ? C1 EDO I 129 mSER.L 70 48.89 39.44 -31.47 47.93 39.16 -31.44 49.89 37.27 -31.85 49.39 36.27 -31.29 50.00 38.57 -31.09 49.95 38.33 -29.59 2 0 20.53-999 ?-999 ?-999 ? C1 EDO I 129 mPRO.L 71 50.36 37.27 -33.11 50.71 38.15 -33.43 51.07 34.86 -33.33 50.61 33.74 -33.50 50.34 36.06 -33.94 51.02 36.51 -35.24 3 0 19.52-999 ?-999 ?-999 ? C1 EDO I 129 mGLU.L 72 52.15 35.10 -32.59 52.40 36.07 -32.53 52.34 33.60 -30.54 52.95 32.77 -29.88 52.90 34.01 -31.93 54.38 34.38 -31.79 2 0 15.89-999 ?-999 ?-999 ? C1 EDO I 129 mALA.L 73 51.22 34.18 -30.12 50.84 34.87 -30.74 50.18 32.31 -28.88 49.60 31.86 -29.87 50.62 33.79 -28.83 49.43 34.67 -28.48 2 0 15.66-999 ?-999 ?-999 ? C1 EDO I 129 mLYS^L 74 50.43 31.57 -27.80 50.91 32.07 -27.08 49.35 29.90 -26.37 49.89 30.20 -25.32 50.05 30.17 -27.70 51.29 29.29 -27.78 2 0 13.06-999 ?-999 ?-999 ? C1 EDO I 129 mALA^L 75 48.14 29.36 -26.44 47.87 29.12 -27.37 47.19 27.64 -25.03 47.19 26.87 -25.99 47.29 29.14 -25.26 45.93 29.69 -25.47 2 0 13.55-999 ?-999 ?-999 ? O1 EDO I 130 mALA^L 76 47.11 27.23 -23.77 47.29 27.95 -23.09 45.62 25.89 -22.41 45.76 26.49 -21.35 46.78 25.86 -23.40 48.00 25.18 -22.72 2 0 11.87-999 ?-999 ?-999 ? O1 EDO I 130 mILE^L 77 44.51 25.22 -22.73 44.48 24.89 -23.68 43.84 23.79 -20.89 43.56 22.61 -21.17 43.43 24.99 -21.77 42.05 24.83 -22.43 3 0 14.03-999 ?-999 ?-999 ? O1 EDO I 130 mALA^L 78 44.58 24.13 -19.84 44.66 25.11 -19.71 44.22 22.21 -18.26 44.54 21.02 -18.00 45.22 23.17 -18.97 46.02 23.92 -17.95 2 0 11.36-999 ?-999 ?-999 ? C1 EDO I 130 mARG^L 79 43.06 22.74 -17.90 42.93 23.66 -18.25 40.71 22.63 -17.22 40.57 23.86 -17.22 42.08 22.01 -17.08 42.48 21.97 -15.58 2 0 14.15-999 ?-999 ?-999 ? C1 EDO I 130 mILE^L 80 39.68 21.78 -17.34 39.95 20.85 -17.60 37.65 21.11 -16.23 37.61 19.92 -16.57 38.32 22.15 -17.12 37.53 22.26 -18.47 3 0 17.89-999 ?-999 ?-999 ? C1 EDO I 130 mASP^L 81 37.24 21.56 -15.05 37.51 22.51 -14.87 35.03 21.15 -14.29 34.72 22.35 -14.28 36.48 20.75 -14.09 36.71 21.15 -12.64 2 0 19.87-999 ?-999 ?-999 ? C1 EDO I 130 mILE^L 82 34.16 20.16 -14.44 34.57 19.26 -14.32 31.89 19.62 -13.78 31.98 18.39 -13.72 32.74 20.40 -14.76 32.35 19.95 -16.21 3 0 21.40-999 ?-999 ?-999 ? O2 EDO K 131 mVAL^L 83 31.04 20.30 -13.04 31.11 21.29 -13.14 28.72 20.28 -12.37 28.49 21.40 -11.92 30.09 19.62 -12.16 30.54 19.70 -10.67 3 0 19.67-999 ?-999 ?-999 ? O2 EDO K 131 mGLY.L 84 27.81 19.59 -13.07 28.13 18.69 -13.37 26.54 21.43 -14.14 27.07 21.49 -15.25 26.48 20.11 -13.37-999.99-999.99-999.99 1 0 18.84-999 ?-999 ?-999 ? O2 EDO K 131 mTHR.L 85 26.01 22.48 -13.53 25.70 22.27 -12.60 27.08 24.72 -13.89 27.10 25.86 -14.36 25.88 23.81 -14.14 24.64 24.50 -13.54 2 0 16.24-999 ?-999 ?-999 ? O2 EDO K 131 mALA^L 86 28.09 24.20 -13.17 27.95 23.23 -12.95 30.54 24.33 -13.31 30.64 23.10 -13.44 29.28 24.95 -12.73 29.37 24.92 -11.21 2 0 15.54-999 ?-999 ?-999 ? O2 EDO K 131 mALA^L 87 31.50 25.17 -13.69 31.26 26.14 -13.61 33.89 25.65 -13.79 33.65 26.86 -13.62 32.79 24.68 -14.17 32.77 24.42 -15.72 2 0 18.23-999 ?-999 ?-999 ? O2 EDO K 131 mSER^L 88 35.10 25.11 -13.64 35.10 24.11 -13.68 37.35 25.54 -14.50 37.60 24.35 -14.75 36.32 25.91 -13.45 36.94 25.67 -12.07 2 0 18.27-999 ?-999 ?-999 ? C2 EDO K 129 mALA^L 89 38.02 26.54 -15.06 37.77 27.45 -14.73 40.30 27.04 -15.77 40.30 28.09 -15.16 39.03 26.29 -16.06 38.45 26.63 -17.51 2 0 16.81-999 ?-999 ?-999 ? O2 EDO K 129 mARG^L 90 41.39 26.48 -16.25 41.23 25.57 -16.63 43.19 27.22 -17.65 43.18 26.21 -18.39 42.70 27.12 -16.21 43.69 26.28 -15.40 2 0 13.72-999 ?-999 ?-999 ? O2 EDO K 129 mILE^L 91 43.63 28.42 -18.02 43.47 29.13 -17.34 45.65 29.34 -19.06 45.78 30.33 -18.34 44.29 28.68 -19.30 43.47 29.58 -20.25 3 0 13.46-999 ?-999 ?-999 ? O1 EDO I 130 mASP^L 92 46.65 28.76 -19.68 46.40 27.90 -20.11 48.28 29.86 -21.10 48.03 29.19 -22.09 47.98 29.34 -19.71 48.99 28.30 -19.31 2 0 10.64-999 ?-999 ?-999 ? O1 EDO I 130 mTHR^L 93 48.83 31.07 -21.18 49.02 31.48 -20.29 50.54 32.29 -22.47 50.92 33.01 -21.55 49.12 31.71 -22.45 48.13 32.86 -22.75 2 0 12.24-999 ?-999 ?-999 ? O1 EDO I 130 mASP^L 94 51.29 31.98 -23.53 50.83 31.40 -24.20 52.62 33.52 -24.79 51.84 33.41 -25.74 52.67 32.43 -23.70 53.57 31.31 -24.24 2 0 11.69-999 ?-999 ?-999 ? O1 EDO I 130 mASP^L 95 53.46 34.55 -24.66 53.87 34.63 -23.75 52.47 36.17 -26.28 52.26 36.27 -27.50 53.73 35.48 -25.76 54.44 34.77 -26.90 2 0 14.97-999 ?-999 ?-999 ? O1 EDO I 130 mILE^L 96 51.67 36.67 -25.34 51.92 36.41 -24.40 50.88 38.99 -25.29 51.01 39.33 -24.12 50.54 37.52 -25.66 49.19 36.96 -25.07 3 0 17.41-999 ?-999 ?-999 ? O1 EDO I 130 mSER.L 97 51.07 39.83 -26.31 50.94 39.40 -27.20 52.59 41.46 -25.16 52.58 42.38 -24.34 51.42 41.25 -26.13 50.19 42.07 -25.67 2 0 20.47-999 ?-999 ?-999 ? O1 EDO I 130 mGLY.L 98 53.59 40.58 -25.23 53.45 39.87 -25.93 54.62 39.98 -23.00 55.56 40.00 -22.18 54.77 40.66 -24.36-999.99-999.99-999.99 1 0 18.61-999 ?-999 ?-999 ? O1 EDO I 130 mPHE^L 99 53.45 39.37 -22.77 52.81 39.36 -23.54 53.01 37.24 -21.50 52.78 36.66 -22.56 53.15 38.76 -21.46 51.83 39.29 -20.92 3 0 16.12-999 ?-999 ?-999 ? O1 EDO I 130 mARG^L 100 53.11 36.62 -20.32 53.44 37.23 -19.59 51.85 35.19 -18.87 52.19 35.75 -17.82 52.78 35.22 -20.09 54.02 34.39 -19.81 2 0 12.55-999 ?-999 ?-999 ? O1 EDO I 130 mPHE^L 101 50.70 34.56 -19.04 50.61 34.12 -19.93 49.26 33.11 -17.67 49.36 32.19 -18.50 49.65 34.52 -18.04 48.40 35.19 -18.59 3 0 12.00-999 ?-999 ?-999 ? O2 EDO K 129 mTHR^L 102 48.81 32.94 -16.43 49.16 33.60 -15.76 46.59 32.54 -15.62 46.59 33.44 -14.78 47.89 31.89 -16.06 48.46 30.97 -14.96 2 0 10.19-999 ?-999 ?-999 ? O2 EDO K 129 mASP^L 103 45.49 32.05 -16.18 45.67 31.26 -16.77 43.31 31.44 -15.35 43.42 30.25 -15.73 44.15 32.56 -15.99 43.45 32.89 -17.34 2 0 12.76-999 ?-999 ?-999 ? O2 EDO K 129 mPHE^L 104 42.56 31.78 -14.32 42.78 32.68 -13.94 40.13 31.52 -14.02 39.92 32.73 -13.73 41.52 30.92 -13.80 41.76 30.72 -12.31 3 0 13.43-999 ?-999 ?-999 ? O2 EDO K 129 mPHE^L 105 39.21 30.67 -14.51 39.56 29.74 -14.59 36.79 30.22 -14.13 36.89 28.97 -14.06 37.83 31.04 -14.88 37.53 30.79 -16.36 3 0 17.21-999 ?-999 ?-999 ? O2 EDO K 129 mASN^L 106 35.81 30.93 -13.58 35.99 31.91 -13.52 33.53 30.57 -14.16 33.29 31.71 -14.57 34.60 30.33 -13.11 34.13 30.92 -11.78 2 0 15.94-999 ?-999 ?-999 ? C1 EDO K 131 mLEU^L 107 32.85 29.48 -14.53 33.15 28.64 -14.07 30.53 28.81 -15.05 30.58 27.85 -14.27 31.79 29.51 -15.53 32.22 28.79 -16.80 3 0 16.11-999 ?-999 ?-999 ? O2 EDO K 131 mLEU^L 108 29.40 29.26 -15.58 29.54 30.02 -16.22 27.33 28.47 -16.53 27.51 29.23 -17.48 28.07 28.71 -15.25 27.28 29.66 -14.32 3 0 14.56-999 ?-999 ?-999 ? O2 EDO K 131 mLYS^L 109 26.51 27.41 -16.55 26.54 26.85 -15.72 24.32 27.78 -17.48 23.46 27.28 -16.75 25.67 27.08 -17.67 25.48 25.57 -17.81 2 0 16.76-999 ?-999 ?-999 ? O2 EDO K 131 mVAL^L 110 24.19 28.94 -18.12 24.96 29.13 -18.73 22.15 29.71 -19.19 22.59 29.88 -20.32 23.04 29.85 -17.95 23.53 31.32 -17.77 3 0 15.52-999 ?-999 ?-999 ? O2 EDO K 131 mGLU.L 111 20.89 29.35 -18.97 20.67 29.20 -18.00 20.51 28.36 -21.19 20.41 28.71 -22.38 19.92 29.19 -20.04 19.38 30.55 -20.47 2 0 17.96-999 ?-999 ?-999 ? O2 EDO K 131 mGLY.L 112 21.15 27.26 -20.79 21.22 27.19 -19.79 23.06 26.57 -22.34 23.56 25.78 -23.13 21.71 26.26 -21.70-999.99-999.99-999.99 1 0 20.49-999 ?-999 ?-999 ? O2 EDO K 131 mLYS^L 113 23.64 27.73 -22.01 23.14 28.28 -21.35 25.93 28.56 -21.51 25.63 29.33 -20.60 24.91 28.14 -22.59 24.70 29.27 -23.60 2 0 20.55-999 ?-999 ?-999 ? O2 EDO K 131 mTRP^L 114 27.16 28.07 -21.65 27.27 27.50 -22.46 28.72 29.82 -20.81 28.86 30.35 -21.93 28.23 28.37 -20.68 29.39 27.41 -20.87 3 0 19.34-999 ?-999 ?-999 ? O2 EDO K 131 mTHR^L 115 28.98 30.44 -19.67 28.88 29.86 -18.86 30.34 32.02 -18.48 30.20 31.44 -17.41 29.35 31.84 -19.60 28.13 32.78 -19.41 2 0 17.66-999 ?-999 ?-999 ? O2 EDO K 131 mVAL^L 116 31.35 32.84 -18.72 31.40 33.18 -19.66 31.75 34.28 -16.74 31.29 35.35 -17.17 32.29 33.20 -17.68 33.58 33.70 -18.31 3 0 16.74-999 ?-999 ?-999 ? C1 EDO K 131 mVAL^L 117 31.80 34.01 -15.44 32.13 33.09 -15.23 32.55 35.62 -13.66 32.38 36.67 -13.05 31.40 35.03 -14.44 30.34 34.54 -13.46 3 0 13.17-999 ?-999 ?-999 ? C1 EDO K 131 mSER^L 118 33.70 34.95 -13.69 33.65 34.08 -14.18 36.17 35.02 -13.77 36.35 33.83 -14.05 34.92 35.47 -13.05 34.99 35.04 -11.55 2 0 14.40-999 ?-999 ?-999 ? C1 EDO K 131 mLYS^L 119 37.07 35.96 -14.03 36.73 36.89 -13.94 39.44 36.23 -13.44 39.34 37.44 -13.11 38.44 35.61 -14.40 38.76 36.10 -15.81 2 0 17.46-999 ?-999 ?-999 ? O1 EDO K 130 mILE^L 120 40.41 35.42 -13.02 40.27 34.45 -13.20 42.83 35.55 -13.11 42.81 34.63 -13.90 41.59 35.94 -12.35 41.67 35.51 -10.84 3 0 13.85-999 ?-999 ?-999 ? O1 EDO K 130 mTYR^L 121 43.94 36.23 -12.84 43.86 36.94 -12.14 46.34 36.15 -12.67 46.29 36.94 -11.75 45.15 35.92 -13.56 45.29 36.75 -14.85 3 0 12.10-999 ?-999 ?-999 ? O2 EDO K 129 mHIS^L 122 47.41 35.47 -13.00 47.21 34.72 -13.63 49.58 36.05 -13.75 49.56 35.31 -14.72 48.74 35.76 -12.52 49.34 34.58 -11.73 3 0 9.30-999 ?-999 ?-999 ? O2 EDO K 129 mTHR^L 123 50.36 37.13 -13.68 50.24 37.65 -12.84 52.69 36.97 -14.38 53.27 37.33 -13.35 51.29 37.49 -14.73 51.37 39.02 -14.89 2 0 10.93-999 ?-999 ?-999 ? O2 EDO K 129 mHIS.L 124 53.23 36.12 -15.25 52.66 35.89 -16.04 55.66 36.58 -15.43 55.44 37.42 -16.30 54.57 35.58 -15.01 54.73 34.27 -15.79 3 0 9.55-999 ?-999 ?-999 ? O2 EDO K 129 mPRO.L 125 56.85 36.50 -14.81 56.87 35.86 -14.04 58.46 36.91 -16.67 58.16 35.80 -17.13 57.99 37.31 -15.27 59.09 37.00 -14.23 3 0 11.79-999 ?-999 ?-999 ? O2 EDO K 129