HEADER UNKNOWN FUNCTION 13-NOV-07 3BCW COMPND UNCHARACTERIZED PROTEIN; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA BRONCHISEPTICA RB50; SOURCE 3 ORGANISM_TAXID: 257310; SOURCE 4 STRAIN: RB50, NCTC 13252; SOURCE 5 ATCC: BAA-588; SOURCE 6 GENE: NP_887725.1, BB1179; 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 17 8 HET MSE A 98 8 HET MSE B 17 8 HET MSE B 98 8 HET ACT A 123 4 HET EDO A 124 4 HET EDO A 125 4 HET EDO A 126 4 HET EDO A 127 4 HET EDO A 128 4 HET EDO B 123 4 HET EDO B 124 4 HET EDO B 125 4 HET PEG B 126 7 SITE 1 AC1 1 SER A 62 SITE 1 AC2 3 ARG A 11 ASP A 13 HOH A 241 SITE 1 AC3 5 GLY A 23 SER A 34 ARG A 36 HOH A 251 SITE 1 AC4 4 ARG A 79 GLU A 107 VAL A 108 ASP A 109 SITE 1 AC5 3 TYR A 67 HIS A 120 HOH A 286 SITE 1 AC6 3 THR A 39 GLU A 42 HOH A 142 SITE 1 AC7 2 ARG A 8 THR B 86 SITE 1 AC8 5 TRP B 53 GLU B 69 LYS B 114 EDO B 125 SITE 1 AC9 5 GLU B 49 TYR B 67 VAL B 118 HIS B 120 SITE 1 BC1 6 ARG B 79 GLU B 107 VAL B 108 ASP B 109 mHIS.A 4 21.55 63.26 -3.97 22.12 63.57 -3.21 20.47 63.96 -6.12 20.68 65.11 -5.78 20.70 62.80 -5.11 19.34 62.26 -4.57 3 0 5.93-999 ?-999 ?-999 ? O1 EDO A 128 mASP.A 5 20.03 63.62 -7.34 19.93 62.64 -7.46 18.27 64.44 -8.85 17.80 63.30 -8.96 19.73 64.61 -8.40 20.60 64.37 -9.63 2 0 9.73-999 ?-999 ?-999 ? O1 EDO A 128 mLYS.A 6 17.61 65.57 -9.17 18.18 66.39 -9.12 15.81 64.69 -10.72 14.65 64.29 -10.78 16.19 65.60 -9.56 15.72 67.01 -9.88 2 0 12.32-999 ?-999 ?-999 ? O1 EDO A 128 mSER.A 7 16.76 64.40 -11.60 17.65 64.80 -11.37 17.04 62.12 -12.70 17.07 61.41 -13.70 16.55 63.58 -12.78 17.15 64.29 -13.99 2 0 10.36-999 ?-999 ?-999 ? O1 EDO B 123 mARG.A 8 17.43 61.68 -11.52 17.43 62.38 -10.80 16.93 59.65 -10.22 16.88 60.15 -9.09 17.81 60.28 -11.31 19.28 60.17 -10.94 2 0 -7.91-999 ?-999 ?-999 ? O1 EDO B 123s mLEU.A 9 16.23 58.57 -10.58 16.29 58.34 -11.55 16.37 57.33 -8.45 17.52 56.92 -8.69 15.45 57.80 -9.59 14.77 56.55 -10.22 3 0 9.43-999 ?-999 ?-999 ? O1 EDO A 124 mVAL^A 10 15.85 57.39 -7.22 14.93 57.77 -7.21 15.96 55.61 -5.60 14.83 55.57 -5.13 16.57 56.93 -6.02 16.48 57.93 -4.87 3 0 6.64-999 ?-999 ?-999 ? C1 EDO A 124 mARG^A 11 16.72 54.52 -5.72 17.64 54.69 -6.09 16.64 52.94 -3.89 17.74 53.29 -3.50 16.18 53.21 -5.31 16.62 52.10 -6.24 2 0 -4.49-999 ?-999 ?-999 ? O1 EDO A 124s mILE.A 12 15.78 52.32 -3.11 14.91 52.12 -3.56 16.72 50.58 -1.78 16.04 49.61 -2.19 16.09 51.96 -1.72 14.80 51.86 -0.83 3 0 4.95-999 ?-999 ?-999 ? O1 EDO A 124 mASP.A 13 17.98 50.45 -1.42 18.41 51.31 -1.13 18.31 48.40 -0.17 18.64 48.82 0.96 18.67 49.16 -1.44 20.17 49.39 -1.56 2 0 -4.12-999 ?-999 ?-999 ? O1 EDO A 124s mTHR.A 14 17.59 47.29 -0.37 17.34 47.14 -1.33 18.21 45.19 0.79 17.96 44.20 1.49 17.20 46.38 0.71 15.75 45.94 0.56 2 0 7.89-999 ?-999 ?-999 ? O1 EDO A 124 mGLY.A 15 19.32 45.26 0.06 19.36 46.05 -0.54 21.20 44.51 1.41 20.81 45.31 2.31 20.36 44.24 0.16-999.99-999.99-999.99 1 0 7.73-999 ?-999 ?-999 ? O2 EDO A 124 mPRO.A 16 22.34 43.83 1.51 22.52 43.24 0.72 23.57 45.44 2.97 23.89 46.21 2.05 23.25 43.97 2.67 24.47 43.21 2.22 3 0 9.02-999 ?-999 ?-999 ? O2 EDO A 124 mMETA 17 23.42 45.81 4.24 23.15 45.07 4.86 25.10 47.69 4.41 26.05 47.03 4.82 23.65 47.20 4.66 23.20 47.37 6.12 2 0 8.68-999 ?-999 ?-999 ? O2 EDO A 124 mILE.A 18 25.24 48.82 3.73 24.36 49.20 3.45 26.83 50.47 4.50 26.08 51.43 4.61 26.53 49.44 3.40 26.46 50.19 2.01 3 0 7.74-999 ?-999 ?-999 ? O2 EDO A 124 mASN.A 19 27.88 50.23 5.30 28.33 49.36 5.12 27.21 51.55 7.30 26.94 52.74 7.50 28.35 51.14 6.33 28.99 52.34 5.62 2 0 11.07-999 ?-999 ?-999 ? O2 EDO A 124 mPRO.A 20 26.52 50.56 7.90 26.80 49.61 7.72 25.88 51.74 10.01 26.99 51.52 10.51 25.43 50.96 8.77 24.85 49.63 9.21 3 0 10.25-999 ?-999 ?-999 ? O1 EDO A 125 mVAL^A 21 25.02 52.62 10.49 24.19 52.70 9.95 24.65 52.66 12.88 23.44 52.27 12.81 25.28 53.39 11.70 24.74 54.81 11.60 3 0 8.14-999 ?-999 ?-999 ? O1 EDO A 125 mALA^A 22 25.44 52.47 13.94 26.37 52.83 13.84 24.22 52.78 16.00 24.58 53.92 16.12 24.99 51.80 15.13 26.16 51.22 15.92 2 0 4.38-999 ?-999 ?-999 ? O1 EDO A 125 mGLY^A 23 23.14 52.30 16.59 22.92 51.37 16.31 21.61 52.18 18.56 21.67 50.96 18.50 22.34 53.08 17.55-999.99-999.99-999.99 1 0 -4.10-999 ?-999 ?-999 ? O1 EDO A 125s mLYS.A 24 20.99 52.85 19.54 21.12 53.85 19.51 18.99 53.03 20.87 19.03 54.26 20.71 20.20 52.17 20.54 21.03 51.84 21.78 2 0 4.99-999 ?-999 ?-999 ? O1 EDO A 125 mPRO.A 25 17.88 52.38 21.29 17.92 51.39 21.38 16.97 54.18 22.71 17.68 53.88 23.66 16.72 53.18 21.57 15.66 52.16 22.02 3 0 5.96-999 ?-999 ?-999 ? CH3 ACT A 123 mSER.A 26 16.41 55.38 22.57 15.91 55.52 21.71 15.53 56.16 24.76 15.69 56.75 25.85 16.53 56.39 23.63 16.34 57.80 23.06 2 0 7.19-999 ?-999 ?-999 ? CH3 ACT A 123 mARG.A 27 14.52 55.31 24.53 14.54 54.87 23.63 13.34 53.51 25.70 12.27 52.90 25.42 13.48 55.03 25.52 12.15 55.65 25.06 2 0 7.27-999 ?-999 ?-999 ? CH3 ACT A 123 mPRO^A 28 14.42 52.87 26.18 15.22 53.43 26.39 13.39 50.99 27.45 13.16 51.72 28.43 14.37 51.41 26.36 15.81 51.07 26.80 3 0 8.91-999 ?-999 ?-999 ? CH3 ACT A 123 mILE^A 29 12.75 49.85 27.22 12.95 49.42 26.34 12.49 48.02 28.77 12.82 47.96 29.96 11.83 49.27 28.20 10.41 49.03 27.65 3 0 8.40-999 ?-999 ?-999 ? C2 EDO A 126 mALA^A 30 12.63 47.02 27.93 12.29 47.21 27.01 14.11 45.19 27.23 13.96 45.51 26.05 13.25 45.75 28.33 12.17 44.74 28.71 2 0 6.76-999 ?-999 ?-999 ? C2 EDO A 126 mGLY^A 31 15.03 44.32 27.62 15.06 44.14 28.61 17.05 44.67 26.33 17.22 45.72 26.96 15.93 43.70 26.69-999.99-999.99-999.99 1 0 7.19-999 ?-999 ?-999 ? O2 EDO A 126 mASP.A 32 17.84 44.28 25.36 17.58 43.42 24.93 19.05 45.37 23.50 20.10 45.21 22.88 19.00 45.11 24.99 20.30 44.49 25.52 2 0 8.75-999 ?-999 ?-999 ? C2 EDO A 125 mALA.A 33 17.89 45.73 22.95 17.14 45.78 23.61 18.78 47.03 21.07 19.10 48.03 21.78 17.73 46.03 21.52 16.32 46.64 21.20 2 0 7.85-999 ?-999 ?-999 ? O1 EDO A 125 mSER.A 34 19.36 46.74 19.90 19.11 45.85 19.50 19.95 47.76 17.82 19.48 46.78 17.22 20.28 47.66 19.28 21.73 47.31 19.50 2 0 -4.38-999 ?-999 ?-999 ? O1 EDO A 125s mPHE^A 35 20.25 48.93 17.27 20.79 49.53 17.85 21.02 49.45 14.97 22.14 49.78 15.33 19.86 49.31 15.97 19.14 50.68 15.93 3 0 5.19-999 ?-999 ?-999 ? O1 EDO A 125 mARG^A 36 20.68 49.22 13.70 19.77 48.82 13.60 20.70 50.25 11.55 19.57 49.81 11.25 21.55 49.52 12.56 22.18 48.27 11.94 2 0 -6.81-999 ?-999 ?-999 ? O1 EDO A 125s mTHR^A 37 21.22 51.37 11.05 22.12 51.59 11.42 21.39 52.54 8.89 22.58 52.77 9.06 20.51 52.18 10.07 20.00 53.51 10.67 2 0 9.84-999 ?-999 ?-999 ? O1 EDO A 125 mVAL^A 38 20.78 52.59 7.70 19.84 52.26 7.72 20.50 54.11 5.86 19.40 53.76 5.52 21.46 53.10 6.50 21.80 52.04 5.47 3 0 7.89-999 ?-999 ?-999 ? C2 EDO A 128 mTHR^A 39 20.97 55.34 5.67 21.89 55.49 6.01 20.25 56.18 3.49 21.35 56.11 2.94 20.17 56.36 5.00 20.68 57.78 5.39 2 0 -4.88-999 ?-999 ?-999 ? C2 EDO A 128s mALA^A 40 19.10 56.14 2.83 18.30 56.18 3.43 18.77 57.40 0.66 19.14 57.56 -0.51 19.00 56.05 1.37 17.90 55.08 0.98 2 0 4.37-999 ?-999 ?-999 ? C2 EDO A 128 mPHE^A 41 18.17 58.34 1.37 18.05 58.11 2.33 17.56 60.68 1.83 17.09 60.43 2.94 17.72 59.59 0.79 16.37 59.37 0.09 3 0 3.85-999 ?-999 ?-999 ? C1 EDO A 128 mGLU^A 42 17.96 61.88 1.46 18.38 61.89 0.55 17.35 64.19 1.35 17.93 64.37 0.29 17.81 63.09 2.29 19.10 63.48 3.00 2 0 -4.48-999 ?-999 ?-999 ? C1 EDO A 128s mGLY^A 43 16.24 64.84 1.68 15.79 64.50 2.51 14.95 66.97 1.66 14.91 66.90 2.88 15.75 65.96 0.86-999.99-999.99-999.99 1 0 7.66-999 ?-999 ?-999 ? O1 EDO A 128 mGLY.A 44 14.32 67.90 0.94 14.46 67.80 -0.04 14.25 69.79 2.60 13.69 70.11 3.66 13.50 68.96 1.57-999.99-999.99-999.99 1 0 11.35-999 ?-999 ?-999 ? O1 EDO A 128 mGLN.A 45 15.51 70.10 2.27 15.80 69.74 1.39 16.40 70.37 4.58 16.12 71.10 5.53 16.38 70.90 3.14 15.96 72.39 3.09 2 0 11.28-999 ?-999 ?-999 ? O1 EDO A 128 mGLY.A 46 16.72 69.09 4.72 16.88 68.62 3.85 15.54 67.88 6.66 15.62 67.21 7.70 16.81 68.43 6.03-999.99-999.99-999.99 1 0 10.19-999 ?-999 ?-999 ? C1 EDO A 128 mLYS.A 47 14.39 68.12 6.03 14.48 68.58 5.14 12.61 66.36 6.20 11.70 65.85 6.84 13.11 67.75 6.61 12.07 68.78 6.20 2 0 9.29-999 ?-999 ?-999 ? O1 EDO A 127 mVAL^A 48 13.19 65.77 5.16 13.92 66.31 4.74 13.97 63.48 4.65 15.03 63.82 4.11 12.78 64.45 4.67 12.16 64.55 3.28 3 0 8.78-999 ?-999 ?-999 ? O2 EDO A 127 mGLU^A 49 13.79 62.28 5.23 12.90 62.16 5.66 14.18 59.87 5.03 13.08 59.64 5.52 14.83 61.24 5.23 15.66 61.27 6.51 2 0 6.97-999 ?-999 ?-999 ? O2 EDO A 127 mSER^A 50 14.88 58.97 4.32 15.75 59.31 3.97 15.59 56.68 4.11 16.70 57.08 3.75 14.41 57.62 4.09 13.68 57.51 2.77 2 0 7.99-999 ?-999 ?-999 ? C1 EDO A 128 mGLY^A 51 15.33 55.44 4.51 14.37 55.28 4.77 15.89 53.12 5.11 14.70 52.87 5.10 16.39 54.43 4.53-999.99-999.99-999.99 1 0 8.00-999 ?-999 ?-999 ? C2 EDO A 128 mVAL^A 52 16.84 52.32 5.61 17.78 52.66 5.51 17.00 51.00 7.66 18.02 51.63 8.00 16.49 51.04 6.23 17.00 49.83 5.46 3 0 10.89-999 ?-999 ?-999 ? O2 EDO A 127 mTRP^A 53 16.24 50.33 8.51 15.44 49.91 8.08 16.27 48.81 10.38 15.26 48.18 9.95 16.53 50.22 9.94 15.62 51.16 10.66 3 0 8.83-999 ?-999 ?-999 ? O ACT A 123 mGLU^A 54 17.11 48.37 11.29 17.87 48.98 11.50 17.10 47.10 13.38 17.91 47.90 13.89 16.89 47.06 11.89 17.73 45.95 11.27 2 0 9.38-999 ?-999 ?-999 ? O ACT A 123 mSER^A 55 16.36 46.25 14.07 15.72 45.71 13.53 16.55 44.64 15.91 15.83 43.77 15.36 16.48 46.12 15.51 15.27 46.75 16.22 2 0 8.68-999 ?-999 ?-999 ? O ACT A 123 mTHR^A 56 17.39 44.37 16.92 17.97 45.13 17.21 16.30 43.07 18.62 15.50 44.02 18.72 17.43 43.07 17.55 18.82 42.76 18.14 2 0 9.24-999 ?-999 ?-999 ? C2 EDO A 125 mSER^A 57 16.25 42.01 19.41 17.01 41.37 19.30 15.17 42.82 21.50 16.24 43.25 21.99 15.14 41.83 20.35 15.17 40.41 20.90 2 0 6.11-999 ?-999 ?-999 ? O2 EDO A 126 mGLY^A 58 13.97 43.19 21.91 13.22 42.80 21.37 12.51 44.89 22.83 11.77 44.70 21.86 13.77 44.09 23.02-999.99-999.99-999.99 1 0 4.54-999 ?-999 ?-999 ? O2 EDO A 126 mSER^A 59 12.26 45.78 23.77 12.93 45.77 24.51 11.56 48.11 24.03 12.48 48.33 24.81 11.11 46.68 23.73 10.00 46.22 24.68 2 0 4.86-999 ?-999 ?-999 ? C2 EDO A 126 mPHE^A 60 10.88 49.06 23.40 10.12 48.72 22.85 10.15 51.36 23.06 9.33 50.93 22.23 11.26 50.48 23.54 12.55 50.76 22.76 3 0 6.60-999 ?-999 ?-999 ? CH3 ACT A 123 mGLN^A 61 10.10 52.58 23.57 10.86 52.79 24.18 9.38 54.47 22.14 10.50 54.99 22.05 9.02 53.50 23.28 8.59 54.27 24.53 2 0 5.72-999 ?-999 ?-999 ? CH3 ACT A 123 mSER.A 62 8.40 54.73 21.28 7.59 54.15 21.41 8.02 57.10 20.76 7.30 57.19 21.73 8.49 55.74 20.24 7.63 55.35 19.04 2 0 -3.98-999 ?-999 ?-999 ? CH3 ACT A 123s mASN.A 63 8.48 58.17 20.11 9.24 57.97 19.50 8.11 60.26 19.02 9.19 60.79 18.78 7.90 59.51 20.32 8.51 60.27 21.48 2 0 6.35-999 ?-999 ?-999 ? OXT ACT A 123 mTHR.A 64 7.08 60.32 18.18 6.24 59.88 18.50 6.74 62.45 16.92 6.25 62.98 15.92 7.24 60.99 16.88 6.51 60.26 15.75 2 0 6.82-999 ?-999 ?-999 ? OXT ACT A 123 mTHR.A 65 6.85 63.11 18.06 7.20 62.57 18.83 7.38 65.24 17.15 8.58 65.00 17.09 6.50 64.50 18.16 6.72 65.03 19.61 2 0 8.80-999 ?-999 ?-999 ? O1 EDO A 127 mGLY.A 66 6.73 66.01 16.28 5.74 65.97 16.39 7.50 66.23 13.89 7.95 66.92 12.98 7.39 66.84 15.28-999.99-999.99-999.99 1 0 8.10-999 ?-999 ?-999 ? O1 EDO A 127 mTYR^A 67 7.11 64.96 13.71 6.74 64.52 14.53 6.26 63.19 12.16 5.61 62.75 13.09 7.25 64.32 12.40 8.70 63.81 12.20 3 0 -7.19-999 ?-999 ?-999 ? O1 EDO A 127s mILE^A 68 6.11 62.81 10.89 6.62 63.37 10.24 6.25 60.65 9.90 7.16 61.00 9.13 5.27 61.68 10.47 4.23 62.13 9.40 3 0 8.66-999 ?-999 ?-999 ? C2 EDO A 127 mGLU^A 69 6.09 59.40 10.31 5.37 59.26 10.98 6.15 57.18 9.20 5.28 56.58 9.87 6.93 58.33 9.81 7.81 57.77 10.90 2 0 7.44-999 ?-999 ?-999 ? C2 EDO A 127 mTYR^A 70 6.50 56.87 7.95 7.13 57.53 7.54 7.00 54.53 7.53 8.18 54.76 7.48 6.01 55.66 7.25 5.91 55.93 5.74 3 0 10.35-999 ?-999 ?-999 ? OXT ACT A 123 mCYH^A 71 6.49 53.33 7.81 5.49 53.31 7.86 6.77 51.02 7.14 5.59 50.85 7.05 7.28 52.14 8.02 7.19 51.64 9.45 2 0 9.53-999 ?-999 ?-999 ? OXT ACT A 123 mHIS^A 72 7.69 50.22 6.57 8.64 50.47 6.76 8.22 47.93 6.24 9.42 48.00 6.09 7.33 49.09 5.75 7.58 49.37 4.28 3 0 12.30-999 ?-999 ?-999 ? O ACT A 123 mILE^A 73 7.62 46.95 6.92 6.63 47.05 7.05 8.82 44.98 6.22 8.03 44.58 5.38 8.38 45.83 7.42 7.64 44.96 8.49 3 0 12.14-999 ?-999 ?-999 ? O ACT A 123 mILE^A 74 10.13 44.74 6.16 10.62 45.15 6.93 11.34 42.61 5.51 11.49 41.70 4.65 10.79 43.96 5.09 11.84 44.77 4.28 3 0 14.73-999 ?-999 ?-999 ? O ACT A 123 mGLU^A 75 11.58 42.41 6.81 11.38 43.18 7.42 11.74 41.05 8.78 11.63 42.06 9.49 12.09 41.17 7.31 13.59 41.10 7.07 2 0 15.16-999 ?-999 ?-999 ? O ACT A 123 mGLY^A 76 11.47 39.83 9.23 11.53 39.11 8.54 9.72 40.13 11.03 8.78 40.24 10.21 11.11 39.60 10.62-999.99-999.99-999.99 1 0 13.00-999 ?-999 ?-999 ? O2 EDO A 126 mGLU^A 77 9.58 40.46 12.32 10.42 40.44 12.85 8.42 41.59 14.17 9.46 41.56 14.83 8.28 40.82 12.88 7.41 39.57 13.10 2 0 10.65-999 ?-999 ?-999 ? O2 EDO A 126 mALA^A 78 7.37 42.30 14.51 6.64 42.26 13.82 5.83 43.30 16.11 4.92 42.96 15.34 7.30 43.06 15.76 8.05 44.38 15.61 2 0 8.11-999 ?-999 ?-999 ? O2 EDO A 126 mARG^A 79 5.63 43.84 17.30 6.44 43.84 17.89 4.51 45.85 18.00 5.51 46.25 18.62 4.33 44.37 17.70 3.79 43.73 18.96 2 0 -7.89-999 ?-999 ?-999 ? O1 EDO A 126s mLEU^A 80 3.54 46.66 17.58 2.88 46.22 16.97 2.20 48.17 18.86 1.09 47.86 18.42 3.45 48.07 17.98 3.37 49.04 16.81 3 0 9.63-999 ?-999 ?-999 ? O ACT A 123 mVAL^A 81 2.39 48.65 20.08 3.33 48.97 20.23 1.02 50.19 21.35 1.87 50.94 21.89 1.32 48.70 21.09 1.69 47.96 22.40 3 0 9.44-999 ?-999 ?-999 ? O1 EDO A 126 mASP.A 82 -0.16 50.60 20.94 -0.73 49.90 20.52 -0.73 52.31 22.61 -0.86 51.40 23.42 -0.58 51.98 21.10 -1.93 52.21 20.42 2 0 12.03-999 ?-999 ?-999 ? OXT ACT A 123 mPRO.A 83 -0.67 53.61 22.96 -0.50 54.25 22.21 -2.05 53.39 25.09 -1.91 53.02 26.26 -0.85 54.02 24.38 -0.96 55.55 24.29 3 0 13.52-999 ?-999 ?-999 ? OXT ACT A 123 mASP.A 84 -3.18 53.21 24.40 -3.14 53.55 23.46 -4.29 51.02 25.16 -5.24 50.41 25.64 -4.35 52.56 25.03 -5.66 53.01 24.37 2 0 15.34-999 ?-999 ?-999 ? O1 EDO A 126 mGLY.A 85 -3.20 50.41 24.68 -2.55 51.05 24.26 -3.30 48.19 23.49 -3.02 46.99 23.44 -2.98 48.97 24.74-999.99-999.99-999.99 1 0 11.94-999 ?-999 ?-999 ? O1 EDO A 126 mTHR.A 86 -3.81 48.87 22.46 -3.91 49.85 22.64 -2.93 47.67 20.55 -1.97 48.39 20.35 -4.19 48.24 21.18 -4.89 49.23 20.21 2 0 13.06-999 ?-999 ?-999 ? O1 EDO A 126 mVAL^A 87 -2.94 46.35 20.29 -3.80 45.90 20.50 -1.90 45.49 18.23 -2.91 44.98 17.73 -1.77 45.65 19.74 -1.56 44.28 20.42 3 0 10.51-999 ?-999 ?-999 ? O1 EDO A 126 mHIS^A 88 -0.84 45.89 17.53 -0.13 46.31 18.09 0.45 44.77 15.81 1.62 45.14 15.98 -0.72 45.74 16.10 -0.49 47.09 15.41 3 0 12.03-999 ?-999 ?-999 ? O1 EDO A 126 mALA^A 89 0.14 43.58 15.34 -0.84 43.42 15.27 1.63 42.94 13.55 0.79 42.97 12.65 1.19 42.59 14.96 0.64 41.15 15.03 2 0 11.26-999 ?-999 ?-999 ? O1 EDO A 126 mVAL^A 90 2.92 43.23 13.34 3.49 43.18 14.16 4.52 42.59 11.60 5.32 42.10 12.43 3.43 43.59 12.02 3.92 45.04 11.99 3 0 13.14-999 ?-999 ?-999 ? O2 EDO A 126 mLYS^A 91 4.51 42.23 10.31 3.80 42.70 9.78 5.77 41.69 8.33 5.20 42.64 7.84 5.43 41.25 9.74 4.82 39.86 9.74 2 0 14.33-999 ?-999 ?-999 ? O2 EDO A 126 mALA.A 92 6.72 41.00 7.70 7.07 40.23 8.23 6.01 41.58 5.39 5.05 40.76 5.30 7.18 41.33 6.36 8.11 40.19 5.85 2 0 16.22-999 ?-999 ?-999 ? O ACT A 123 mGLY.A 93 6.07 42.73 4.72 6.90 43.27 4.92 4.06 44.19 4.36 3.32 44.83 3.59 5.07 43.20 3.81-999.99-999.99-999.99 1 0 17.43-999 ?-999 ?-999 ? O ACT A 123 mASP.A 94 4.01 44.33 5.68 4.64 43.76 6.19 3.61 46.69 6.28 4.79 46.93 6.65 3.09 45.26 6.31 2.85 44.85 7.76 2 0 15.45-999 ?-999 ?-999 ? O ACT A 123 mALA^A 95 2.73 47.62 5.91 1.84 47.24 5.67 2.11 49.79 6.86 0.91 49.48 6.98 3.02 49.05 5.86 2.79 49.60 4.45 2 0 14.23-999 ?-999 ?-999 ? OXT ACT A 123 mPHE^A 96 2.68 50.78 7.53 3.65 50.92 7.31 2.58 52.93 8.68 3.73 53.15 8.27 1.92 51.58 8.50 1.75 50.88 9.86 3 0 12.10-999 ?-999 ?-999 ? OXT ACT A 123 mILE^A 97 1.82 53.82 9.28 0.91 53.50 9.53 2.10 55.47 11.03 1.03 55.21 11.59 2.28 55.15 9.55 1.48 56.19 8.72 3 0 10.67-999 ?-999 ?-999 ? OXT ACT A 123 mMETA 98 3.14 56.01 11.63 3.98 56.00 11.08 2.75 58.06 12.75 3.55 58.80 12.17 3.11 56.58 12.96 4.47 56.41 13.66 2 0 8.21-999 ?-999 ?-999 ? OXT ACT A 123 mPRO^A 99 1.54 58.48 13.18 0.94 57.80 13.60 2.05 60.78 13.90 2.73 60.26 14.77 1.19 59.88 13.00 -0.30 59.94 13.39 3 0 10.97-999 ?-999 ?-999 ? OXT ACT A 123 mGLU^A 100 2.00 62.09 13.69 1.42 62.39 12.93 2.29 62.86 15.97 1.09 62.77 16.24 2.74 63.01 14.50 2.51 64.43 14.01 2 0 11.09-999 ?-999 ?-999 ? C2 EDO A 127 mGLY^A 101 3.27 62.85 16.87 4.18 62.93 16.47 2.60 61.36 18.80 2.05 61.23 19.92 3.01 62.75 18.31-999.99-999.99-999.99 1 0 10.82-999 ?-999 ?-999 ? OXT ACT A 123 mTYR^A 102 2.97 60.34 18.03 3.46 60.62 17.21 3.65 58.52 19.45 4.88 58.74 19.30 2.67 58.95 18.37 2.80 58.03 17.16 3 0 8.76-999 ?-999 ?-999 ? OXT ACT A 123 mTHR^A 103 3.13 57.92 20.53 2.14 57.80 20.49 3.79 56.00 22.09 3.97 55.63 23.27 3.98 57.48 21.66 3.76 58.42 22.86 2 0 8.41-999 ?-999 ?-999 ? OXT ACT A 123 mGLY^A 104 3.44 55.15 21.14 3.27 55.58 20.25 4.68 53.09 21.52 5.69 53.77 21.38 3.30 53.73 21.39-999.99-999.99-999.99 1 0 8.46-999 ?-999 ?-999 ? OXT ACT A 123 mARG^A 105 4.72 51.79 21.75 3.82 51.35 21.79 6.14 49.95 20.94 5.15 49.40 20.45 5.98 51.08 21.92 6.14 50.53 23.34 2 0 7.69-999 ?-999 ?-999 ? C ACT A 123 mTRP^A 106 7.39 49.61 20.68 8.06 50.22 21.09 8.15 47.30 20.78 8.78 47.49 21.80 7.78 48.48 19.87 8.98 48.79 19.01 3 0 6.83-999 ?-999 ?-999 ? O ACT A 123 mGLU^A 107 7.69 46.10 20.42 7.05 46.12 19.65 8.63 43.97 19.97 7.88 43.52 19.10 8.08 44.87 21.08 6.88 44.19 21.77 2 0 -4.16-999 ?-999 ?-999 ? O2 EDO A 126s mVAL^A 108 9.92 43.68 20.04 10.34 44.07 20.86 11.10 41.58 19.71 12.00 41.58 20.55 10.67 42.88 19.03 11.88 43.64 18.41 3 0 -4.53-999 ?-999 ?-999 ? O2 EDO A 126s mASP^A 109 10.40 40.47 19.43 9.66 40.60 18.77 12.08 38.61 19.60 12.80 37.94 20.36 10.73 39.19 20.05 9.63 38.15 19.81 2 0 -4.35-999 ?-999 ?-999 ? O2 EDO A 126s mARG^A 110 12.41 38.85 18.34 11.78 39.45 17.85 14.41 39.25 16.90 15.55 39.53 17.24 13.58 38.27 17.73 13.19 37.07 16.87 2 0 7.66-999 ?-999 ?-999 ? O2 EDO A 126 mHIS^A 111 13.84 39.75 15.82 12.88 39.48 15.70 13.58 41.17 13.87 12.59 40.49 13.47 14.56 40.62 14.89 15.68 39.88 14.14 3 0 9.78-999 ?-999 ?-999 ? O2 EDO A 126 mVAL^A 112 13.81 42.43 13.48 14.61 42.85 13.91 13.74 44.11 11.70 14.67 44.69 12.23 12.94 43.10 12.51 11.73 43.80 13.20 3 0 10.94-999 ?-999 ?-999 ? O ACT A 123 mLYS^A 113 13.33 44.29 10.45 12.57 43.69 10.18 12.78 45.97 8.83 11.78 45.33 8.44 13.93 45.27 9.54 14.76 44.66 8.44 2 0 10.84-999 ?-999 ?-999 ? O ACT A 123 mLYS^A 114 12.97 47.27 8.62 13.83 47.62 8.97 12.61 49.07 7.01 13.77 49.46 7.23 11.95 48.07 7.92 11.07 48.84 8.91 2 0 10.05-999 ?-999 ?-999 ? O ACT A 123 mILE^A 115 11.83 49.50 6.03 11.04 48.93 5.84 11.39 51.83 6.07 10.24 51.63 6.52 12.14 50.72 5.30 11.60 50.72 3.88 3 0 11.56-999 ?-999 ?-999 ? O ACT A 123 mTYR^A 116 12.02 52.99 6.28 12.98 52.99 5.98 11.38 55.32 5.91 12.26 55.43 5.07 11.35 54.13 6.89 12.00 54.54 8.22 3 0 8.35-999 ?-999 ?-999 ? O2 EDO A 127 mPHE^A 117 10.38 56.19 6.05 9.70 55.89 6.71 9.71 58.45 6.34 8.53 58.32 6.78 10.28 57.46 5.33 9.40 57.37 4.07 3 0 8.25-999 ?-999 ?-999 ? O2 EDO A 127 mVAL^A 118 10.55 59.44 6.69 11.42 59.43 6.18 10.14 61.81 7.09 10.99 62.19 6.28 10.24 60.43 7.70 11.36 60.43 8.80 3 0 5.99-999 ?-999 ?-999 ? O2 EDO A 127 mTHR^A 119 9.09 62.55 7.48 8.45 62.07 8.09 8.68 64.80 8.31 7.71 64.59 9.06 8.91 63.93 7.06 7.88 64.09 5.89 2 0 8.37-999 ?-999 ?-999 ? O2 EDO A 127 mHIS^A 120 9.61 65.74 8.53 10.33 65.76 7.83 8.63 67.77 9.41 8.62 68.28 8.29 9.57 66.64 9.70 10.97 67.14 10.08 3 0 -7.57-999 ?-999 ?-999 ? O1 EDO A 127s mLEU^A 121 7.82 68.13 10.41 7.96 67.62 11.26 7.35 70.43 10.90 6.87 71.46 10.52 6.82 69.16 10.27 5.50 68.77 10.90 3 0 10.62-999 ?-999 ?-999 ? O1 EDO A 127 mGLN^B 3 -9.66 60.25 8.37 -10.00 59.79 7.55 -8.32 59.98 10.50 -8.52 58.76 10.45 -9.14 60.95 9.60 -10.31 61.57 10.37 2 0 17.07-999 ?-999 ?-999 ? O2 EDO B 125 mHIS^B 4 -7.41 60.54 11.31 -7.37 61.54 11.23 -6.42 60.46 13.55 -6.79 61.63 13.68 -6.57 59.74 12.22 -5.20 59.42 11.56 3 0 18.05-999 ?-999 ?-999 ? OXT ACT A 123 mASP^B 5 -5.88 59.74 14.54 -5.69 58.80 14.27 -4.12 59.97 16.20 -3.62 58.91 15.84 -5.60 60.27 15.89 -6.45 59.57 16.94 2 0 16.74-999 ?-999 ?-999 ? OXT ACT A 123 mLYS^B 6 -3.45 60.89 16.90 -4.00 61.68 17.19 -1.67 59.46 17.97 -0.53 59.00 17.85 -2.03 60.74 17.21 -1.49 61.94 17.98 2 0 13.60-999 ?-999 ?-999 ? OXT ACT A 123 mSER^B 7 -2.59 58.90 18.76 -3.48 59.36 18.75 -2.77 56.35 18.97 -2.86 55.35 19.68 -2.26 57.69 19.56 -2.76 57.90 20.98 2 0 13.12-999 ?-999 ?-999 ? OXT ACT A 123 mARG^B 8 -3.15 56.36 17.68 -3.09 57.25 17.24 -2.74 54.97 15.73 -2.68 55.83 14.85 -3.61 55.16 17.00 -5.08 55.24 16.61 2 0 13.84-999 ?-999 ?-999 ? OXT ACT A 123 mLEU^B 9 -2.04 53.84 15.69 -2.08 53.29 16.53 -2.19 53.38 13.30 -3.33 52.92 13.39 -1.27 53.45 14.53 -0.60 52.07 14.72 3 0 11.78-999 ?-999 ?-999 ? OXT ACT A 123 mVAL^B 10 -1.70 53.88 12.17 -0.77 54.26 12.25 -1.86 52.81 10.01 -0.79 52.97 9.51 -2.45 53.88 10.93 -2.37 55.26 10.24 3 0 13.94-999 ?-999 ?-999 ? OXT ACT A 123 mARG^B 11 -2.61 51.74 9.77 -3.50 51.77 10.21 -2.65 50.86 7.52 -3.81 51.26 7.34 -2.14 50.63 8.92 -2.61 49.30 9.48 2 0 15.19-999 ?-999 ?-999 ? OXT ACT A 123 mILE^B 12 -1.80 50.62 6.52 -0.90 50.30 6.83 -2.78 49.51 4.62 -2.11 48.46 4.61 -2.14 50.80 5.11 -0.89 51.11 4.22 3 0 14.39-999 ?-999 ?-999 ? O1 EDO B 124 mASP^B 13 -4.05 49.56 4.24 -4.49 50.46 4.35 -4.29 48.13 2.29 -4.56 48.93 1.39 -4.74 48.39 3.72 -6.23 48.66 3.73 2 0 15.46-999 ?-999 ?-999 ? O1 EDO B 124 mTHR^B 14 -3.59 47.02 2.09 -3.38 46.51 2.92 -4.10 45.52 0.14 -3.72 44.84 -0.82 -3.15 46.62 0.75 -1.75 46.10 0.79 2 0 14.63-999 ?-999 ?-999 ? C2 EDO B 124 mGLY^B 15 -5.28 45.35 0.73 -5.41 45.90 1.55 -7.08 45.12 -0.90 -6.65 46.14 -1.47 -6.29 44.44 0.22-999.99-999.99-999.99 1 0 17.15-999 ?-999 ?-999 ? C2 EDO B 124 mPRO^B 16 -8.24 44.55 -1.23 -8.48 43.76 -0.67 -9.36 46.58 -2.18 -9.65 47.02 -1.06 -9.07 45.09 -2.34 -10.36 44.28 -2.27 3 0 17.02-999 ?-999 ?-999 ? C2 EDO B 124 mMETB 17 -9.24 47.32 -3.28 -9.00 46.82 -4.11 -10.93 49.06 -2.93 -11.81 48.60 -3.66 -9.47 48.77 -3.22 -9.03 49.42 -4.52 2 0 14.12-999 ?-999 ?-999 ? O1 EDO B 124 mILE^B 18 -11.15 49.84 -1.87 -10.30 50.13 -1.42 -12.78 51.64 -1.91 -12.07 52.59 -1.56 -12.47 50.23 -1.40 -12.52 50.19 0.16 3 0 15.57-999 ?-999 ?-999 ? O1 EDO B 124 mASN^B 19 -13.81 51.76 -2.75 -14.22 50.87 -2.96 -13.16 53.82 -3.98 -12.89 54.98 -3.62 -14.29 53.01 -3.33 -15.03 53.79 -2.23 2 0 15.08-999 ?-999 ?-999 ? O1 EDO B 124 mPRO^B 20 -12.42 53.17 -4.91 -12.66 52.23 -5.17 -11.73 55.11 -6.33 -12.81 55.08 -6.93 -11.30 53.96 -5.45 -10.52 52.93 -6.28 3 0 11.76-999 ?-999 ?-999 ? O1 EDO B 124 mVAL^B 21 -10.86 56.11 -6.39 -10.06 56.01 -5.80 -10.41 56.99 -8.60 -9.22 56.60 -8.63 -11.10 57.25 -7.26 -10.58 58.55 -6.66 3 0 10.38-999 ?-999 ?-999 ? O1 EDO B 124 mALA^B 22 -11.14 57.19 -9.71 -12.08 57.49 -9.54 -9.75 58.19 -11.45 -10.02 59.35 -11.09 -10.60 56.99 -11.03 -11.71 56.75 -12.05 2 0 11.07-999 ?-999 ?-999 ? O1 EDO B 124 mGLY^B 23 -8.71 57.92 -12.21 -8.58 56.95 -12.40 -7.18 58.58 -14.01 -7.28 57.43 -14.44 -7.84 58.99 -12.71-999.99-999.99-999.99 1 0 9.48-999 ?-999 ?-999 ? O1 EDO B 124 mLYS^B 24 -6.52 59.55 -14.63 -6.57 60.45 -14.19 -4.49 60.12 -15.84 -4.38 61.08 -15.06 -5.78 59.30 -15.86 -6.64 59.63 -17.07 2 0 10.67-999 ?-999 ?-999 ? C2 EDO B 124 mPRO^B 25 -3.48 59.69 -16.63 -3.63 58.86 -17.17 -2.42 61.90 -17.15 -3.21 62.13 -18.07 -2.24 60.47 -16.62 -1.33 59.74 -17.61 3 0 9.79-999 ?-999 ?-999 ? O2 EDO B 124 mSER^B 26 -1.69 62.85 -16.54 -1.20 62.53 -15.73 -0.84 64.34 -18.33 -1.14 65.18 -19.13 -1.61 64.24 -17.01 -0.88 65.10 -16.00 2 0 11.31-999 ?-999 ?-999 ? C2 EDO B 125 mARG^B 27 0.16 63.47 -18.51 0.27 62.82 -17.76 1.08 62.04 -20.27 2.12 61.38 -20.22 1.02 63.44 -19.69 2.43 63.94 -19.35 2 0 12.85-999 ?-999 ?-999 ? O2 EDO B 124 mPRO^B 28 -0.04 61.59 -20.87 -0.83 62.20 -20.87 0.97 60.19 -22.64 1.17 61.17 -23.35 -0.02 60.27 -21.47 -1.46 60.08 -21.94 3 0 10.61-999 ?-999 ?-999 ? O2 PEG B 126 mILE^B 29 1.59 59.03 -22.82 1.36 58.35 -22.12 1.85 57.80 -24.93 1.73 58.12 -26.12 2.50 58.78 -23.94 3.86 58.27 -23.43 3 0 8.21-999 ?-999 ?-999 ? C2 PEG B 126 mALA^B 30 1.46 56.63 -24.44 1.64 56.52 -23.47 -0.02 54.65 -24.40 0.17 54.53 -23.17 0.82 55.62 -25.24 1.89 54.87 -26.04 2 0 6.79-999 ?-999 ?-999 ? C2 PEG B 126 mGLY^B 31 -0.99 53.98 -25.04 -1.13 54.27 -25.99 -2.95 53.20 -23.46 -3.54 52.26 -22.92 -1.76 52.92 -24.37-999.99-999.99-999.99 1 0 6.91-999 ?-999 ?-999 ? C3 PEG B 126 mASP^B 32 -3.33 54.46 -23.29 -2.76 55.12 -23.78 -4.48 54.16 -21.04 -5.40 53.46 -20.63 -4.49 54.80 -22.45 -5.79 54.47 -23.19 2 0 9.90-999 ?-999 ?-999 ? C3 PEG B 126 mALA^B 33 -3.37 54.33 -20.34 -2.63 54.77 -20.86 -4.40 54.56 -18.13 -4.72 55.73 -18.32 -3.27 53.90 -18.94 -1.92 54.28 -18.39 2 0 9.03-999 ?-999 ?-999 ? C3 PEG B 126 mSER^B 34 -5.01 53.78 -17.25 -4.63 52.86 -17.21 -5.73 53.92 -14.94 -5.26 52.81 -14.63 -6.11 54.18 -16.40 -7.36 53.36 -16.83 2 0 12.00-999 ?-999 ?-999 ? C2 EDO B 124 mPHE^B 35 -5.94 54.93 -14.08 -6.38 55.73 -14.47 -6.72 54.65 -11.70 -7.84 55.09 -11.98 -5.53 54.83 -12.66 -4.74 56.09 -12.19 3 0 8.79-999 ?-999 ?-999 ? C2 EDO B 124 mARG^B 36 -6.45 54.00 -10.57 -5.56 53.54 -10.60 -6.52 54.27 -8.16 -5.39 53.75 -8.04 -7.36 53.94 -9.41 -8.00 52.57 -9.25 2 0 9.17-999 ?-999 ?-999 ? O1 EDO B 124 mTHR^B 37 -7.06 55.12 -7.28 -7.96 55.45 -7.53 -7.29 55.39 -4.84 -8.51 55.73 -4.91 -6.36 55.52 -6.05 -5.89 56.97 -6.18 2 0 6.77-999 ?-999 ?-999 ? O1 EDO B 124 mVAL^B 38 -6.74 54.90 -3.74 -5.83 54.51 -3.88 -6.45 55.61 -1.45 -5.37 55.08 -1.16 -7.41 54.92 -2.44 -7.79 53.52 -1.92 3 0 8.76-999 ?-999 ?-999 ? O1 EDO B 124 mTHR^B 39 -6.90 56.73 -0.88 -7.79 57.01 -1.23 -6.28 56.78 1.51 -7.39 56.45 1.94 -6.15 57.47 0.15 -6.68 58.92 0.25 2 0 8.36-999 ?-999 ?-999 ? O1 EDO B 124 mALA^B 40 -5.14 56.51 2.14 -4.34 56.80 1.61 -4.80 56.82 4.61 -5.14 56.52 5.77 -5.04 55.86 3.46 -3.88 54.80 3.46 2 0 11.05-999 ?-999 ?-999 ? O1 EDO B 124 mPHE^B 41 -4.19 57.97 4.28 -4.10 58.11 3.30 -3.47 60.30 4.73 -3.01 60.43 3.58 -3.72 58.92 5.30 -2.36 58.41 5.82 3 0 11.37-999 ?-999 ?-999 ? O2 EDO B 125 mGLU^B 42 -3.86 61.30 5.51 -4.36 61.01 6.32 -3.12 63.36 6.49 -3.77 63.21 7.51 -3.55 62.69 5.19 -4.71 63.42 4.51 2 0 10.51-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^B 43 -1.98 64.07 6.45 -1.55 64.10 5.55 -0.63 65.96 7.27 -0.51 66.34 6.11 -1.43 64.73 7.62-999.99-999.99-999.99 1 0 12.55-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^B 44 -0.14 66.62 8.31 -0.35 66.18 9.19 -0.15 69.01 7.49 0.45 69.76 6.71 0.61 67.88 8.18-999.99-999.99-999.99 1 0 13.85-999 ?-999 ?-999 ? O2 EDO B 125 mGLN^B 45 -1.46 69.10 7.74 -1.79 68.38 8.35 -2.19 70.29 5.66 -1.97 71.40 5.15 -2.33 70.14 7.19 -2.06 71.45 7.94 2 0 13.64-999 ?-999 ?-999 ? O1 EDO B 125 mGLY^B 46 -2.29 69.17 4.96 -2.47 68.37 5.53 -0.79 68.68 2.96 -0.66 68.32 1.78 -2.16 69.12 3.48-999.99-999.99-999.99 1 0 9.85-999 ?-999 ?-999 ? O1 EDO B 125 mLYS^B 47 0.22 68.67 3.82 -0.05 68.89 4.76 1.83 66.93 3.04 2.57 66.69 2.10 1.58 68.38 3.43 2.53 68.75 4.57 2 0 9.49-999 ?-999 ?-999 ? O1 EDO B 125 mVAL^B 48 1.23 66.00 3.77 0.59 66.35 4.45 0.24 63.79 3.19 -0.82 64.00 3.76 1.49 64.58 3.59 2.07 63.96 4.88 3 0 8.61-999 ?-999 ?-999 ? O2 EDO B 125 mGLU^B 49 0.39 62.91 2.20 1.30 62.95 1.78 -0.10 60.64 1.46 0.96 60.55 0.89 -0.68 61.99 1.79 -1.46 62.46 0.57 2 0 -6.59-999 ?-999 ?-999 ? O2 EDO B 125s mSER^B 50 -0.83 59.59 1.81 -1.70 59.81 2.26 -1.57 57.37 1.22 -2.68 57.62 1.65 -0.37 58.24 1.54 0.42 57.71 2.74 2 0 7.78-999 ?-999 ?-999 ? O2 EDO B 125 mGLY^B 51 -1.32 56.35 0.43 -0.36 56.28 0.15 -1.85 54.39 -0.99 -0.65 54.09 -1.03 -2.37 55.43 0.00-999.99-999.99-999.99 1 0 7.59-999 ?-999 ?-999 ? O1 EDO B 124 mVAL^B 52 -2.79 53.87 -1.77 -3.68 54.28 -1.61 -2.98 53.30 -4.13 -4.02 53.98 -4.26 -2.53 52.81 -2.76 -3.20 51.46 -2.36 3 0 7.71-999 ?-999 ?-999 ? C2 EDO B 124 mTRP^B 53 -2.18 52.99 -5.14 -1.39 52.44 -4.86 -2.17 52.30 -7.47 -1.30 51.47 -7.21 -2.42 53.44 -6.51 -1.47 54.57 -6.84 3 0 -5.72-999 ?-999 ?-999 ? C2 EDO B 124s mGLU^B 54 -2.95 52.25 -8.52 -3.69 52.92 -8.54 -2.90 51.87 -10.94 -3.64 52.85 -11.13 -2.71 51.26 -9.56 -3.61 50.04 -9.46 2 0 8.08-999 ?-999 ?-999 ? C2 EDO B 124 mSER^B 55 -2.21 51.27 -11.90 -1.61 50.53 -11.58 -2.43 50.38 -14.16 -1.79 49.36 -13.95 -2.31 51.65 -13.29 -1.12 52.47 -13.81 2 0 9.42-999 ?-999 ?-999 ? C2 EDO B 124 mTHR^B 56 -3.29 50.49 -15.17 -3.87 51.31 -15.12 -2.22 49.76 -17.23 -1.43 50.68 -17.04 -3.37 49.51 -16.24 -4.74 49.55 -16.96 2 0 9.42-999 ?-999 ?-999 ? C3 PEG B 126 mSER^B 57 -2.15 48.97 -18.30 -2.90 48.31 -18.38 -0.99 50.44 -19.94 -2.03 51.09 -20.20 -1.05 49.09 -19.26 -1.09 47.98 -20.31 2 0 5.78-999 ?-999 ?-999 ? C3 PEG B 126 mGLY^B 58 0.23 50.85 -20.28 0.97 50.24 -20.02 1.68 52.78 -20.45 2.38 52.26 -19.60 0.44 52.11 -20.97-999.99-999.99-999.99 1 0 4.51-999 ?-999 ?-999 ? C3 PEG B 126 mSER^B 59 1.90 53.97 -20.96 1.21 54.26 -21.63 2.62 56.26 -20.45 1.65 56.74 -21.06 3.03 54.79 -20.60 4.17 54.63 -21.61 2 0 4.63-999 ?-999 ?-999 ? O2 PEG B 126 mPHE^B 60 3.38 56.96 -19.62 4.18 56.47 -19.28 4.25 58.99 -18.58 5.05 58.30 -17.92 3.05 58.35 -19.26 1.80 58.44 -18.35 3 0 8.31-999 ?-999 ?-999 ? O2 PEG B 126 mGLN^B 61 4.36 60.31 -18.72 3.64 60.75 -19.24 5.08 61.64 -16.79 4.05 62.26 -16.64 5.45 61.03 -18.15 5.93 62.14 -19.08 2 0 11.05-999 ?-999 ?-999 ? C2 PEG B 126 mSER^B 62 5.95 61.47 -15.82 6.74 60.91 -16.07 6.25 63.53 -14.48 6.99 64.01 -15.34 5.78 62.05 -14.51 6.61 61.27 -13.48 2 0 8.60-999 ?-999 ?-999 ? O2 EDO B 124 mASN^B 63 5.77 64.24 -13.48 5.04 63.78 -12.96 6.03 65.81 -11.68 4.93 66.25 -11.29 6.28 65.56 -13.17 5.72 66.69 -14.07 2 0 9.02-999 ?-999 ?-999 ? C1 EDO B 125 mTHR^B 64 7.05 65.57 -10.86 7.89 65.27 -11.32 7.35 67.10 -8.86 7.77 67.24 -7.70 6.89 65.75 -9.40 7.56 64.62 -8.59 2 0 6.95-999 ?-999 ?-999 ? C1 EDO B 125 mTHR^B 65 7.33 68.13 -9.70 7.10 67.90 -10.65 6.73 69.77 -8.01 5.53 69.51 -8.03 7.62 69.47 -9.24 7.36 70.49 -10.36 2 0 8.85-999 ?-999 ?-999 ? C1 EDO B 125 mGLY^B 66 7.37 70.23 -6.93 8.36 70.29 -7.06 6.55 69.55 -4.60 6.11 69.87 -3.48 6.69 70.61 -5.68-999.99-999.99-999.99 1 0 8.25-999 ?-999 ?-999 ? C1 EDO B 125 mTYR^B 67 6.94 68.30 -4.89 7.31 68.16 -5.81 7.82 66.12 -4.07 8.40 65.95 -5.13 6.82 67.24 -3.89 5.40 66.66 -3.86 3 0 -6.71-999 ?-999 ?-999 ? C1 EDO B 125s mILE^B 68 8.01 65.36 -3.00 7.53 65.71 -2.19 7.88 62.97 -2.83 6.98 63.01 -1.97 8.84 64.16 -3.01 9.90 64.19 -1.87 3 0 8.43-999 ?-999 ?-999 ? C1 EDO B 125 mGLU^B 69 8.03 61.93 -3.66 8.78 62.03 -4.32 7.93 59.46 -3.41 8.76 59.10 -4.23 7.16 60.76 -3.59 6.28 60.63 -4.84 2 0 -7.39-999 ?-999 ?-999 ? O2 EDO B 124s mTYR^B 70 7.63 58.77 -2.33 7.06 59.28 -1.68 7.04 56.45 -2.75 5.81 56.65 -2.57 8.06 57.40 -2.09 8.12 57.14 -0.59 3 0 8.67-999 ?-999 ?-999 ? O2 EDO B 124 mCYH^B 71 7.55 55.41 -3.44 8.54 55.40 -3.48 7.20 53.02 -3.61 8.40 52.78 -3.54 6.71 54.39 -4.07 6.88 54.45 -5.58 2 0 7.43-999 ?-999 ?-999 ? O2 EDO B 124 mHIS^B 72 6.27 52.11 -3.31 5.33 52.45 -3.36 5.70 49.86 -3.83 4.46 49.88 -3.67 6.59 50.74 -2.97 6.35 50.46 -1.49 3 0 10.28-999 ?-999 ?-999 ? O2 EDO B 124 mILE^B 73 6.30 49.17 -4.80 7.29 49.31 -4.87 5.08 47.12 -4.87 5.91 46.41 -4.25 5.54 48.28 -5.68 6.31 47.76 -6.93 3 0 10.96-999 ?-999 ?-999 ? O2 EDO B 124 mILE^B 74 3.77 46.90 -4.91 3.26 47.56 -5.46 2.65 44.62 -5.07 2.53 43.47 -4.59 3.16 45.76 -4.17 2.10 46.21 -3.15 3 0 13.17-999 ?-999 ?-999 ? O2 EDO B 124 mGLU^B 75 2.33 44.91 -6.33 2.44 45.88 -6.58 2.23 44.37 -8.67 2.24 45.58 -8.96 1.88 43.92 -7.25 0.36 43.79 -7.10 2 0 14.40-999 ?-999 ?-999 ? O2 EDO B 124 mGLY^B 76 2.49 43.39 -9.53 2.45 42.47 -9.14 4.19 44.26 -11.09 5.10 44.03 -10.27 2.80 43.65 -10.92-999.99-999.99-999.99 1 0 12.82-999 ?-999 ?-999 ? C3 PEG B 126 mGLU^B 77 4.35 44.97 -12.19 3.53 45.12 -12.74 5.58 46.67 -13.47 4.57 46.90 -14.15 5.65 45.48 -12.53 6.53 44.37 -13.12 2 0 10.70-999 ?-999 ?-999 ? C3 PEG B 126 mALA^B 78 6.69 47.41 -13.51 7.41 47.13 -12.88 8.26 48.82 -14.67 9.15 48.23 -14.03 6.78 48.53 -14.43 6.13 49.77 -13.82 2 0 8.37-999 ?-999 ?-999 ? O2 PEG B 126 mARG^B 79 8.48 49.73 -15.62 7.69 49.93 -16.20 9.61 51.88 -15.57 8.60 52.49 -16.03 9.76 50.37 -15.79 10.37 50.16 -17.18 2 0 -8.01-999 ?-999 ?-999 ? C1 PEG B 126s mLEU^B 80 10.56 52.46 -14.83 11.15 51.80 -14.36 11.91 54.18 -15.64 12.90 53.45 -15.62 10.73 53.90 -14.73 11.05 54.38 -13.30 3 0 10.00-999 ?-999 ?-999 ? C1 PEG B 126 mVAL^B 81 11.79 55.19 -16.50 10.90 55.64 -16.48 13.21 57.07 -17.09 12.37 57.95 -17.30 12.90 55.60 -17.37 12.63 55.35 -18.86 3 0 9.82-999 ?-999 ?-999 ? C2 EDO B 123 mASP^B 82 14.44 57.30 -16.63 15.01 56.48 -16.54 15.06 59.49 -17.57 15.20 58.91 -18.67 14.90 58.66 -16.29 16.23 58.63 -15.55 2 0 8.30-999 ?-999 ?-999 ? O1 EDO B 123 mPRO^B 83 15.06 60.84 -17.43 14.90 61.17 -16.50 16.44 61.34 -19.52 16.31 61.46 -20.75 15.27 61.71 -18.60 15.42 63.09 -17.96 3 0 9.99-999 ?-999 ?-999 ? O1 EDO B 123 mASP^B 84 17.55 60.88 -18.96 17.51 60.88 -17.96 18.65 59.03 -20.38 19.64 58.57 -21.01 18.72 60.44 -19.75 20.02 60.63 -18.97 2 0 7.45-999 ?-999 ?-999 ? O1 EDO B 123 mGLY^B 85 17.52 58.33 -20.20 16.83 58.81 -19.67 17.65 55.87 -19.77 17.48 54.69 -20.13 17.33 56.99 -20.74-999.99-999.99-999.99 1 0 6.90-999 ?-999 ?-999 ? C2 EDO B 123 mTHR^B 86 18.09 56.19 -18.56 18.16 57.17 -18.39 17.13 54.40 -17.19 16.15 55.03 -16.76 18.42 55.14 -17.57 19.12 55.72 -16.33 2 0 -4.32-999 ?-999 ?-999 ? C2 EDO B 123s mVAL^B 87 17.13 53.08 -17.40 18.00 52.72 -17.73 15.99 51.61 -15.80 16.97 50.94 -15.45 15.94 52.26 -17.18 15.79 51.14 -18.23 3 0 6.71-999 ?-999 ?-999 ? O2 EDO B 123 mHIS^B 88 14.89 51.74 -15.05 14.18 52.30 -15.47 13.60 50.13 -13.79 12.41 50.53 -13.83 14.76 51.11 -13.75 14.54 52.13 -12.64 3 0 8.46-999 ?-999 ?-999 ? O2 EDO B 123 mALA^B 89 13.91 48.84 -13.78 14.90 48.66 -13.78 12.40 47.60 -12.34 13.25 47.36 -11.46 12.86 47.80 -13.77 13.41 46.50 -14.35 2 0 11.32-999 ?-999 ?-999 ? O2 EDO B 123 mVAL^B 90 11.09 47.74 -12.10 10.53 47.92 -12.90 9.46 46.58 -10.69 8.70 46.39 -11.64 10.54 47.65 -10.75 10.05 49.01 -10.20 3 0 12.28-999 ?-999 ?-999 ? O1 EDO A 124 mLYS^B 91 9.49 45.81 -9.61 10.20 46.05 -8.95 8.21 44.64 -7.97 8.73 45.39 -7.15 8.58 44.72 -9.41 9.21 43.40 -9.89 2 0 14.47-999 ?-999 ?-999 ? O1 EDO A 124 mALA^B 92 7.29 43.71 -7.66 7.01 43.11 -8.41 7.91 43.53 -5.29 8.86 42.73 -5.42 6.78 43.61 -6.33 5.76 42.38 -6.21 2 0 15.62-999 ?-999 ?-999 ? O2 EDO B 124 mGLY^B 93 7.82 44.40 -4.28 7.01 44.99 -4.32 9.80 45.60 -3.35 10.48 45.94 -2.38 8.78 44.49 -3.21-999.99-999.99-999.99 1 0 13.55-999 ?-999 ?-999 ? O1 EDO A 124 mASP^B 94 9.94 46.17 -4.55 9.35 45.77 -5.25 10.34 48.61 -4.33 9.20 48.99 -4.63 10.89 47.25 -4.81 11.18 47.39 -6.30 2 0 10.34-999 ?-999 ?-999 ? O1 EDO A 124 mALA^B 95 11.21 49.35 -3.64 12.08 48.87 -3.51 11.87 51.72 -3.79 13.04 51.43 -4.02 10.94 50.69 -3.13 11.14 50.75 -1.62 2 0 9.44-999 ?-999 ?-999 ? O1 EDO A 124 mPHE^B 96 11.32 52.88 -4.08 10.35 52.96 -3.84 11.44 55.29 -4.38 10.29 55.38 -3.95 12.08 53.94 -4.69 12.26 53.76 -6.22 3 0 8.52-999 ?-999 ?-999 ? O1 EDO A 124 mILE^B 97 12.25 56.33 -4.61 13.17 56.09 -4.93 12.02 58.50 -5.69 13.07 58.47 -6.33 11.84 57.69 -4.42 12.61 58.33 -3.24 3 0 10.39-999 ?-999 ?-999 ? O1 EDO A 124 mMETB 98 10.94 59.17 -6.09 10.09 58.92 -5.62 11.40 61.49 -6.46 10.60 61.97 -5.64 11.03 60.17 -7.16 9.74 60.31 -7.91 2 0 9.54-999 ?-999 ?-999 ? O2 EDO B 124 mPRO^B 99 12.62 62.04 -6.72 13.23 61.55 -7.34 12.06 64.44 -6.54 11.35 64.29 -7.54 12.96 63.32 -6.07 14.39 63.60 -6.50 3 0 11.28-999 ?-999 ?-999 ? O1 EDO A 128 mGLU^B 100 12.13 65.57 -5.86 12.75 65.57 -5.08 11.75 67.12 -7.68 12.93 67.15 -7.99 11.33 66.72 -6.27 11.46 67.87 -5.27 2 0 10.58-999 ?-999 ?-999 ? C1 EDO B 125 mGLY^B 101 10.77 67.46 -8.51 9.86 67.42 -8.10 11.42 66.75 -10.87 11.99 67.06 -11.93 11.02 67.85 -9.89-999.99-999.99-999.99 1 0 11.26-999 ?-999 ?-999 ? C1 EDO B 125 mTYR^B 102 11.13 65.50 -10.51 10.71 65.44 -9.61 10.44 64.30 -12.56 9.23 64.48 -12.39 11.41 64.32 -11.37 11.30 63.02 -10.55 3 0 11.79-999 ?-999 ?-999 ? C1 EDO B 125 mTHR^B 103 11.00 64.11 -13.76 11.99 63.99 -13.71 10.55 62.83 -15.90 10.43 62.88 -17.13 10.26 64.09 -15.02 10.47 65.41 -15.80 2 0 12.53-999 ?-999 ?-999 ? O2 EDO B 124 mGLY^B 104 10.95 61.73 -15.28 11.17 61.86 -14.32 9.63 59.93 -16.37 8.60 60.55 -16.08 11.05 60.46 -16.00-999.99-999.99-999.99 1 0 12.52-999 ?-999 ?-999 ? O1 EDO B 123 mARG^B 105 9.57 58.78 -17.02 10.46 58.36 -17.21 8.13 56.82 -16.87 9.11 56.14 -16.51 8.30 58.21 -17.42 8.15 58.14 -18.95 2 0 9.49-999 ?-999 ?-999 ? C2 PEG B 126 mTRP^B 106 6.88 56.40 -16.84 6.23 57.11 -17.10 6.11 54.28 -17.74 5.46 54.83 -18.62 6.47 55.06 -16.47 5.24 55.07 -15.55 3 0 7.43-999 ?-999 ?-999 ? O2 PEG B 126 mGLU^B 107 6.55 53.01 -17.84 7.20 52.76 -17.13 5.51 50.86 -18.14 6.24 50.16 -17.39 6.11 52.08 -18.90 7.25 51.60 -19.79 2 0 -3.88-999 ?-999 ?-999 ? O2 PEG B 126s mVAL^B 108 4.19 50.65 -18.30 3.75 51.31 -18.91 3.03 48.56 -18.69 2.11 48.83 -19.46 3.47 49.56 -17.63 2.28 50.08 -16.81 3 0 -4.67-999 ?-999 ?-999 ? C3 PEG B 126s mASP^B 109 3.74 47.43 -18.79 4.50 47.32 -18.14 2.03 45.80 -19.60 1.33 45.43 -20.61 3.38 46.45 -19.81 4.45 45.35 -19.96 2 0 -3.85-999 ?-999 ?-999 ? O4 PEG B 126s mARG^B 110 1.67 45.60 -18.33 2.28 45.98 -17.63 -0.40 45.54 -16.95 -1.52 45.93 -17.20 0.45 44.87 -18.02 0.81 43.44 -17.59 2 0 6.72-999 ?-999 ?-999 ? O4 PEG B 126 mHIS^B 111 0.14 45.65 -15.75 1.10 45.36 -15.72 0.38 46.37 -13.45 1.26 45.57 -13.25 -0.60 46.16 -14.60 -1.68 45.13 -14.20 3 0 9.49-999 ?-999 ?-999 ? C3 PEG B 126 mVAL^B 112 0.19 47.42 -12.68 -0.57 48.01 -12.96 0.25 48.32 -10.40 -0.68 49.11 -10.66 1.05 47.66 -11.52 2.31 48.49 -11.90 3 0 11.25-999 ?-999 ?-999 ? O2 EDO B 124 mLYS^B 113 0.63 47.99 -9.16 1.37 47.31 -9.15 1.14 48.92 -6.99 2.16 48.17 -6.85 0.03 48.55 -7.94 -0.89 47.56 -7.23 2 0 9.82-999 ?-999 ?-999 ? C2 EDO B 124 mLYS^B 114 0.98 50.05 -6.31 0.13 50.54 -6.51 1.33 51.22 -4.20 0.23 51.71 -4.28 1.96 50.52 -5.38 2.91 51.54 -6.04 2 0 -8.17-999 ?-999 ?-999 ? C2 EDO B 124s mILE^B 115 2.10 51.25 -3.12 2.87 50.60 -3.14 2.61 53.44 -2.33 3.75 53.38 -2.86 1.85 52.15 -2.01 2.37 51.60 -0.68 3 0 8.23-999 ?-999 ?-999 ? C2 EDO B 124 mTYR^B 116 2.00 54.60 -2.09 1.05 54.52 -1.79 2.69 56.65 -0.93 1.79 56.46 -0.09 2.69 55.88 -2.27 2.07 56.75 -3.41 3 0 5.98-999 ?-999 ?-999 ? C1 EDO B 124 mPHE^B 117 3.71 57.48 -0.72 4.43 57.42 -1.42 4.38 59.65 -0.17 5.51 59.63 -0.63 3.78 58.39 0.42 4.64 57.80 1.55 3 0 7.70-999 ?-999 ?-999 ? C1 EDO B 124 mVAL^B 118 3.62 60.74 -0.17 2.74 60.59 0.29 4.11 63.09 0.31 3.28 63.18 1.24 3.98 62.01 -0.76 2.89 62.42 -1.82 3 0 -5.69-999 ?-999 ?-999 ? O2 EDO B 125s mTHR^B 119 5.18 63.88 0.19 5.79 63.62 -0.56 5.62 66.22 0.18 6.54 66.27 -0.64 5.45 65.01 1.07 6.69 64.83 1.94 2 0 8.25-999 ?-999 ?-999 ? O2 EDO B 125 mHIS^B 120 4.71 67.19 0.32 4.01 67.00 1.00 5.74 69.40 0.14 5.84 69.50 1.38 4.76 68.42 -0.46 3.38 69.05 -0.54 3 0 -7.58-999 ?-999 ?-999 ? O1 EDO B 125s mLEU^B 121 6.47 70.08 -0.73 6.24 69.88 -1.68 7.06 72.53 -0.29 6.07 72.88 -0.92 7.53 71.04 -0.33 8.79 70.89 -1.19 3 0 10.73-999 ?-999 ?-999 ? C1 EDO B 125