HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 06-MAR-03 1OQ1 COMPND PROTEIN YESU; COMPND 3 CHAIN: A, B, C, D; COMPND 4 SYNONYM: HYPOTHETICAL PROTEIN APC1120; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; SOURCE 3 ORGANISM_TAXID: 1423; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR Y.KIM,L.LEZONDRA,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS AUTHOR 2 (MCSG) HET MSE A 1 8 HET MSE A 24 8 HET MSE A 76 8 HET MSE A 143 8 HET MSE A 160 8 HET MSE A 182 8 HET MSE A 202 8 HET MSE A 205 8 HET MSE B 1 8 HET MSE B 24 8 HET MSE B 76 8 HET MSE B 143 8 HET MSE B 160 8 HET MSE B 182 8 HET MSE B 202 8 HET MSE B 205 8 HET MSE C 1 8 HET MSE C 24 8 HET MSE C 76 8 HET MSE C 143 8 HET MSE C 160 8 HET MSE C 182 8 HET MSE C 202 8 HET MSE C 205 8 HET MSE D 1 8 HET MSE D 24 8 HET MSE D 76 8 HET MSE D 143 8 HET MSE D 160 8 HET MSE D 182 8 HET MSE D 202 8 HET MSE D 205 8 HET ACY A1001 4 HET ACY B1002 4 HET ACY C1003 4 HET ACY D1004 4 HET GOL A1005 6 HET GOL D1006 6 SITE 1 AC1 6 MSE A 76 TYR A 101 ARG A 200 MSE A 202 SITE 1 AC2 5 MSE B 76 TYR B 101 ARG B 200 MSE B 202 SITE 1 AC3 5 MSE C 76 TYR C 101 ARG C 200 MSE C 202 SITE 1 AC4 6 MSE D 76 TYR D 101 ARG D 200 MSE D 202 SITE 1 AC5 5 HIS A 41 GLN A 43 ASP A 44 HOH A1042 SITE 1 AC6 5 HIS D 41 GLN D 43 ASP D 44 HOH D1055 mSER.A -2 -10.63 10.53 84.89 -10.94 11.41 85.23 -10.69 8.92 82.98 -11.87 9.16 82.70 -10.15 9.21 84.39 -10.60 8.09 85.34 2 0 20.84-999 ?-999 ?-999 ? OXT ACY C1003 mASN.A -1 -9.82 8.42 82.11 -8.90 8.29 82.48 -10.75 9.27 79.95 -11.81 9.16 79.33 -10.19 8.09 80.74 -11.22 6.95 80.74 2 0 22.54-999 ?-999 ?-999 ? OXT ACY C1003 mALA.A 0 -10.03 10.39 79.97 -9.20 10.33 80.52 -10.73 11.23 77.80 -9.98 10.49 77.17 -10.45 11.58 79.25 -9.36 12.65 79.33 2 0 20.37-999 ?-999 ?-999 ? OXT ACY C1003 mMETA 1 -11.81 11.79 77.27 -12.30 12.40 77.90 -11.27 12.02 74.82 -10.90 13.20 74.78 -12.23 11.54 75.90 -13.60 12.18 75.66 2 0 21.04-999 ?-999 ?-999 ? OXT ACY C1003 mTYR^A 2 -10.86 11.10 73.96 -11.21 10.18 74.15 -10.52 10.72 71.58 -11.10 9.63 71.66 -9.98 11.40 72.83 -8.55 10.87 73.05 3 0 23.97-999 ?-999 ?-999 ? CH3 ACY C1003 mLYS^A 3 -10.33 11.36 70.43 -9.88 12.25 70.53 -9.52 10.78 68.26 -8.61 11.60 68.42 -10.75 10.80 69.16 -11.84 11.66 68.49 2 0 26.24-999 ?-999 ?-999 ? CH3 ACY C1003 mGLU^A 4 -9.48 9.84 67.32 -10.26 9.21 67.31 -8.63 10.80 65.29 -9.74 10.90 64.78 -8.36 9.78 66.39 -8.24 8.39 65.78 2 0 29.47-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 5 -7.60 11.58 64.95 -6.76 11.42 65.46 -7.11 12.10 62.60 -7.26 10.94 62.22 -7.74 12.57 63.90-999.99-999.99-999.99 1 0 30.27-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^A 6 -6.41 13.00 61.92 -6.36 13.90 62.35 -4.76 11.54 60.83 -4.09 11.43 61.86 -5.76 12.66 60.66 -5.07 13.89 60.08 2 0 32.16-999 ?-999 ?-999 ? O ACY A1001 mCYH^A 7 -4.64 10.69 59.81 -5.25 10.87 59.04 -2.33 10.14 59.47 -2.18 10.72 58.40 -3.69 9.59 59.87 -4.09 8.46 58.91 2 0 29.80-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 8 -1.34 9.95 60.33 -1.60 9.46 61.17 0.91 9.37 59.49 1.86 9.67 58.76 0.00 10.45 60.06 0.63 10.98 61.35 3 0 28.15-999 ?-999 ?-999 ? O ACY A1001 mTYR^A 9 0.62 8.12 59.82 -0.21 8.02 60.37 0.70 5.69 59.57 -0.04 5.51 60.54 1.45 7.00 59.39 2.71 6.99 60.25 3 0 26.18-999 ?-999 ?-999 ? O ACY A1001 mARG^A 10 0.89 4.77 58.63 1.49 5.06 57.88 1.16 2.46 58.01 1.54 2.64 56.85 0.27 3.47 58.71 -1.12 3.49 58.06 2 0 25.88-999 ?-999 ?-999 ? O ACY A1001 mASN^A 11 1.52 1.41 58.74 1.15 1.41 59.67 1.69 -0.99 58.46 1.51 -1.42 59.60 2.38 0.35 58.22 3.72 0.37 58.95 2 0 24.37-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 12 1.27 -1.67 57.37 1.47 -1.21 56.50 1.46 -4.06 58.10 0.93 -5.00 58.71 0.59 -2.96 57.47 0.25 -3.28 56.01 3 0 24.30-999 ?-999 ?-999 ? O3 GOL A1005 mLEU.A 13 2.77 -3.95 57.93 3.05 -3.13 57.43 3.41 -6.31 57.85 3.35 -7.31 58.57 3.72 -4.93 58.45 3.67 -4.99 59.98 3 0 20.83-999 ?-999 ?-999 ? O3 GOL A1005 mARG.A 14 3.21 -6.34 56.54 3.32 -5.46 56.08 4.03 -8.19 55.04 4.00 -9.38 54.72 2.88 -7.58 55.84 1.68 -7.34 54.90 2 0 21.36-999 ?-999 ?-999 ? O3 GOL A1005 mSER~A 15 5.03 -7.38 54.70 4.93 -6.44 55.01 7.47 -7.18 54.32 7.46 -6.14 54.98 6.17 -7.89 53.94 5.92 -7.72 52.44 2 0 21.08-999 ?-999 ?-999 ? O3 GOL A1005 mLYS~A 16 8.59 -7.76 53.88 8.43 -8.60 53.35 10.05 -5.74 53.77 10.70 -4.97 54.47 9.91 -7.22 54.15 10.98 -8.02 53.40 2 0 20.14-999 ?-999 ?-999 ? O3 GOL A1005 mSER~A 17 9.44 -5.36 52.66 8.94 -6.08 52.18 8.93 -2.99 53.21 9.30 -1.82 53.23 9.53 -3.97 52.20 8.83 -3.82 50.85 2 0 23.65-999 ?-999 ?-999 ? O3 GOL A1005 mASP~A 18 8.01 -3.47 54.04 7.80 -4.44 53.93 8.32 -2.14 56.15 8.10 -1.10 56.75 7.38 -2.61 55.04 6.16 -3.31 55.66 2 0 23.05-999 ?-999 ?-999 ? O3 GOL A1005 mVAL~A 19 9.37 -2.92 56.42 9.44 -3.75 55.87 11.68 -2.24 56.85 12.71 -2.34 57.53 10.31 -2.53 57.46 10.45 -3.62 58.53 3 0 20.84-999 ?-999 ?-999 ? O3 GOL A1005 mLYS~A 20 11.68 -1.87 55.58 10.76 -1.83 55.18 13.93 -0.73 55.58 15.08 -1.16 55.73 12.89 -1.56 54.83 12.52 -0.83 53.53 2 0 22.95-999 ?-999 ?-999 ? O3 GOL A1005 mASP.A 21 13.53 0.44 56.06 12.57 0.66 55.89 14.38 1.28 58.29 14.86 2.20 58.96 14.46 1.33 56.77 14.26 2.77 56.30 2 0 23.31-999 ?-999 ?-999 ? O ACY A1001 mTRP.A 22 13.78 0.23 58.85 13.42 -0.44 58.20 15.07 -0.25 60.84 15.87 -0.87 60.14 13.70 0.12 60.30 12.66 -0.93 60.70 3 0 19.56-999 ?-999 ?-999 ? O ACY A1001 mARG^A 23 15.35 0.13 62.08 14.62 0.63 62.55 16.55 -1.22 63.80 15.91 -0.98 64.83 16.64 -0.19 62.68 17.31 1.08 63.21 2 0 17.45-999 ?-999 ?-999 ? O ACY A1001 mMETA 24 17.19 -2.35 63.57 17.66 -2.39 62.69 18.45 -3.34 65.42 19.58 -3.37 64.92 17.21 -3.44 64.54 17.20 -4.79 63.80 2 0 14.96-999 ?-999 ?-999 ? OXT ACY A1001 mGLU^A 25 18.24 -3.21 66.72 17.28 -3.18 66.99 19.28 -4.34 68.58 18.46 -4.41 69.49 19.35 -3.12 67.67 19.24 -1.82 68.49 2 0 12.43-999 ?-999 ?-999 ? OXT ACY A1001 mGLY^A 26 20.15 -5.31 68.32 20.79 -5.13 67.57 19.83 -7.69 68.22 19.54 -7.51 67.04 20.14 -6.51 69.12-999.99-999.99-999.99 1 0 10.99-999 ?-999 ?-999 ? OXT ACY A1001 mGLY.A 27 19.86 -8.89 68.80 20.04 -8.88 69.78 18.23 -10.53 67.68 17.85 -11.68 67.91 19.64 -10.10 68.02-999.99-999.99-999.99 1 0 9.82-999 ?-999 ?-999 ? C3 GOL A1005 mGLY^A 28 17.44 -9.61 67.14 17.85 -8.70 67.01 16.07 -10.69 65.43 16.95 -10.50 64.60 16.08 -9.95 66.76-999.99-999.99-999.99 1 0 9.40-999 ?-999 ?-999 ? O3 GOL A1005 mGLN^A 29 15.07 -11.53 65.24 14.43 -11.60 66.01 13.60 -11.88 63.38 12.57 -11.90 64.04 14.93 -12.29 64.01 14.94 -13.79 64.33 2 0 8.84-999 ?-999 ?-999 ? O3 GOL A1005 mILE^A 30 13.65 -11.51 62.10 14.56 -11.56 61.69 11.94 -12.10 60.37 12.72 -12.70 59.62 12.46 -11.07 61.37 12.76 -9.76 60.61 3 0 11.72-999 ?-999 ?-999 ? O3 GOL A1005 mSER^A 31 10.63 -12.30 60.36 10.13 -11.73 61.03 8.60 -12.69 59.08 7.99 -11.93 59.84 9.97 -13.24 59.46 9.80 -14.59 60.16 2 0 12.76-999 ?-999 ?-999 ? O3 GOL A1005 mPHE~A 32 8.10 -13.06 57.90 8.68 -13.68 57.37 5.81 -13.68 57.08 5.01 -13.51 56.16 6.79 -12.58 57.48 6.94 -11.56 56.34 3 0 15.94-999 ?-999 ?-999 ? O3 GOL A1005 mASP~A 33 5.88 -14.79 57.79 6.59 -14.79 58.50 3.55 -15.40 57.70 3.27 -14.57 58.56 4.98 -15.92 57.56 5.25 -17.02 58.59 2 0 15.94-999 ?-999 ?-999 ? O3 GOL A1005 mASP~A 34 2.64 -15.89 56.85 3.00 -16.56 56.20 1.10 -13.95 56.67 0.15 -13.33 57.15 1.25 -15.45 56.90 0.61 -15.82 58.24 2 0 18.89-999 ?-999 ?-999 ? O3 GOL A1005 mHIS~A 35 2.04 -13.35 55.94 2.76 -13.97 55.62 1.80 -11.05 56.88 0.96 -10.15 56.90 2.00 -11.93 55.64 0.88 -11.64 54.63 3 0 20.18-999 ?-999 ?-999 ? O3 GOL A1005 mSER~A 36 2.59 -11.33 57.91 3.22 -12.09 57.75 3.92 -10.61 59.78 4.65 -11.58 59.64 2.53 -10.58 59.15 1.51 -11.20 60.10 2 0 17.98-999 ?-999 ?-999 ? O3 GOL A1005 mLEU^A 37 4.28 -9.54 60.49 3.59 -8.82 60.54 5.76 -10.41 62.31 5.07 -10.28 63.32 5.60 -9.47 61.12 5.89 -8.03 61.58 3 0 15.48-999 ?-999 ?-999 ? O3 GOL A1005 mHIS^A 38 6.67 -11.37 62.17 7.12 -11.38 61.28 8.31 -11.89 63.81 9.29 -11.78 63.08 6.96 -12.31 63.24 7.09 -13.74 62.70 3 0 11.85-999 ?-999 ?-999 ? O3 GOL A1005 mLEU^A 39 8.35 -11.62 65.11 7.48 -11.70 65.59 10.02 -12.31 66.75 9.25 -12.69 67.63 9.61 -11.23 65.75 9.48 -9.88 66.47 3 0 9.71-999 ?-999 ?-999 ? O3 GOL A1005 mSER^A 40 11.24 -12.82 66.58 11.74 -12.44 65.80 13.23 -13.49 67.80 13.67 -12.38 67.51 11.79 -13.85 67.47 11.71 -15.24 66.82 2 0 5.94-999 ?-999 ?-999 ? O3 GOL A1005 mHIS^A 41 13.98 -14.42 68.39 13.52 -15.30 68.52 16.36 -15.18 68.30 16.04 -16.36 68.20 15.36 -14.14 68.78 15.41 -14.01 70.30 3 0 -4.73-999 ?-999 ?-999 ? O3 GOL A1005s mVAL.A 42 17.58 -14.74 68.01 17.73 -13.76 68.14 19.18 -16.51 68.68 19.71 -17.59 68.45 18.61 -15.67 67.54 19.76 -14.92 66.81 3 0 4.93-999 ?-999 ?-999 ? C1 GOL A1005 mGLN.A 43 19.06 -16.00 69.91 18.62 -15.11 69.93 18.61 -16.43 72.30 17.83 -15.48 72.28 19.54 -16.69 71.11 20.95 -16.23 71.48 2 0 -3.78-999 ?-999 ?-999 ? O2 GOL A1005s mASP.A 44 18.71 -17.26 73.33 19.41 -17.96 73.23 17.90 -15.81 75.27 16.95 -15.47 75.98 17.85 -17.14 74.51 18.10 -18.30 75.47 2 0 -4.05-999 ?-999 ?-999 ? O2 GOL A1005s mGLU.A 45 18.99 -15.07 75.14 19.70 -15.46 74.56 19.41 -12.66 74.83 19.97 -11.62 75.20 19.09 -13.78 75.82 20.16 -13.83 76.91 2 0 7.60-999 ?-999 ?-999 ? O2 GOL A1005 mALA.A 46 19.04 -12.87 73.57 18.59 -13.75 73.41 18.18 -10.82 72.48 17.42 -10.74 71.51 19.28 -11.88 72.52 19.39 -12.58 71.16 2 0 7.77-999 ?-999 ?-999 ? C3 GOL A1005 mHIS.A 47 18.11 -10.01 73.53 18.81 -10.18 74.22 17.35 -7.88 72.58 18.49 -7.65 72.16 17.10 -8.96 73.63 17.13 -8.37 75.04 3 0 6.39-999 ?-999 ?-999 ? OXT ACY A1001 mPHE^A 48 16.29 -7.20 72.16 15.42 -7.44 72.59 15.40 -5.07 71.18 14.44 -5.13 71.94 16.44 -6.17 71.13 16.36 -6.83 69.75 3 0 8.08-999 ?-999 ?-999 ? OXT ACY A1001 mVAL^A 49 15.63 -4.04 70.37 16.51 -4.10 69.89 14.71 -2.73 68.68 15.77 -2.52 68.10 14.69 -2.95 70.20 15.10 -1.66 70.92 3 0 9.27-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 50 13.54 -2.81 68.06 12.77 -2.98 68.68 12.66 -1.34 66.39 11.47 -1.23 66.67 13.38 -2.66 66.61 12.56 -3.84 66.10 3 0 12.77-999 ?-999 ?-999 ? O ACY A1001 mTRP^A 51 13.38 -0.34 65.88 14.32 -0.59 65.65 12.25 1.37 64.32 12.81 1.03 63.28 12.82 1.00 65.68 13.88 2.07 65.98 3 0 14.82-999 ?-999 ?-999 ? O ACY A1001 mCYH.A 52 11.15 2.11 64.36 10.78 2.25 65.28 11.42 3.89 62.96 11.76 4.58 63.92 10.53 2.66 63.16 9.09 3.07 63.46 2 0 18.04-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 53 11.79 4.21 61.71 11.45 3.61 60.98 12.03 6.77 61.57 12.74 7.76 61.69 12.65 5.38 61.49 13.24 5.11 60.12 3 0 20.57-999 ?-999 ?-999 ? O ACY A1001 mGLU.A 54 10.70 6.84 61.51 10.25 5.94 61.44 9.90 8.82 62.87 9.67 8.19 63.90 9.99 8.11 61.52 8.57 7.91 61.00 2 0 22.35-999 ?-999 ?-999 ? O ACY A1001 mTHR.A 55 10.10 10.13 62.85 10.33 10.52 61.96 8.50 11.32 64.13 7.99 11.95 63.20 9.97 10.92 64.07 10.82 12.20 64.04 2 0 22.33-999 ?-999 ?-999 ? O ACY A1001 mPHE.A 56 7.81 10.93 65.19 8.33 10.39 65.86 6.26 12.48 66.26 7.06 12.69 67.17 6.41 11.30 65.33 5.60 10.10 65.85 3 0 22.65-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 57 5.24 13.31 66.03 4.66 13.06 65.25 4.33 14.09 68.18 3.97 12.93 68.39 5.01 14.48 66.87 4.11 15.35 66.01 3 0 24.70-999 ?-999 ?-999 ? O ACY A1001 mASP.A 58 4.16 15.07 69.06 4.54 15.95 68.78 1.99 14.89 69.94 1.65 15.32 68.84 3.47 14.84 70.32 3.81 15.97 71.30 2 0 24.09-999 ?-999 ?-999 ? O ACY A1001 mGLY.A 59 1.12 14.46 70.84 1.51 14.12 71.69 -0.73 13.48 69.51 -1.25 13.84 68.45 -0.31 14.49 70.56-999.99-999.99-999.99 1 0 25.56-999 ?-999 ?-999 ? O ACY A1001 mILE^A 60 -0.52 12.21 69.82 -0.14 12.06 70.73 -1.50 9.94 69.55 -1.43 9.78 70.77 -0.84 11.14 68.89 0.44 10.63 68.19 3 0 24.07-999 ?-999 ?-999 ? O ACY A1001 mILE^A 61 -2.13 9.11 68.73 -2.14 9.41 67.78 -2.09 6.79 68.38 -2.16 6.80 67.15 -2.76 7.89 69.20 -4.28 7.90 68.98 3 0 23.17-999 ?-999 ?-999 ? O ACY A1001 mVAL^A 62 -1.43 5.86 69.07 -1.49 5.99 70.06 -1.45 3.45 68.59 -1.83 3.07 69.70 -0.70 4.77 68.44 0.71 4.62 69.08 3 0 20.44-999 ?-999 ?-999 ? O ACY A1001 mTHR^A 63 -1.66 2.77 67.47 -1.28 3.19 66.65 -1.63 0.41 66.71 -0.88 0.68 65.77 -2.37 1.50 67.48 -3.78 1.65 66.87 2 0 20.87-999 ?-999 ?-999 ? O ACY A1001 mTRP^A 64 -1.86 -0.83 67.12 -2.46 -0.90 67.92 -1.92 -3.27 66.94 -2.52 -3.30 68.03 -1.26 -1.98 66.46 0.26 -2.03 66.69 3 0 19.80-999 ?-999 ?-999 ? O ACY A1001 mASP^A 65 -1.86 -4.30 66.11 -1.41 -4.10 65.24 -1.25 -6.43 67.00 -0.16 -6.44 66.43 -2.41 -5.61 66.44 -2.97 -6.29 65.19 2 0 20.45-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 66 -1.50 -7.12 68.11 -2.44 -7.04 68.43 -0.93 -9.34 69.08 -2.04 -9.56 69.56 -0.48 -7.91 68.80 -0.14 -7.24 70.14 3 0 17.69-999 ?-999 ?-999 ? O ACY A1001 mSER^A 67 -0.06 -10.31 68.79 0.80 -9.98 68.41 0.80 -12.41 69.75 1.88 -12.56 69.18 -0.36 -11.72 69.03 -0.61 -12.45 67.71 2 0 16.12-999 ?-999 ?-999 ? O3 GOL A1005 mPRO^A 68 0.60 -12.80 71.02 -0.30 -12.61 71.40 1.67 -14.94 71.29 0.67 -15.64 71.46 1.68 -13.48 71.76 1.25 -13.31 73.21 3 0 13.58-999 ?-999 ?-999 ? O3 GOL A1005 mILE^A 69 2.78 -15.39 70.71 3.53 -14.72 70.68 3.58 -17.75 71.07 3.14 -18.89 71.19 2.86 -16.74 70.18 3.56 -16.73 68.80 3 0 11.50-999 ?-999 ?-999 ? O3 GOL A1005 mGLU^A 70 4.67 -17.32 71.70 4.90 -16.36 71.54 6.15 -17.48 73.69 6.72 -16.41 73.48 5.44 -18.22 72.56 6.46 -18.95 71.69 2 0 9.08-999 ?-999 ?-999 ? O3 GOL A1005 mGLN.A 71 6.10 -18.05 74.89 5.57 -18.90 74.91 7.74 -18.54 76.56 7.73 -19.66 76.04 6.76 -17.47 76.06 5.73 -17.14 77.15 2 0 9.49-999 ?-999 ?-999 ? O3 GOL A1005 mPRO.A 72 8.60 -18.22 77.54 9.17 -19.02 77.75 9.23 -15.82 77.35 9.75 -16.04 76.25 8.80 -16.96 78.26 9.90 -17.31 79.26 3 0 9.76-999 ?-999 ?-999 ? O3 GOL A1005 mGLY^A 73 9.01 -14.60 77.82 8.58 -14.56 78.72 8.67 -12.20 77.58 7.82 -12.29 78.47 9.38 -13.43 77.05-999.99-999.99-999.99 1 0 9.52-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 74 9.01 -11.04 77.04 9.71 -11.11 76.33 8.40 -8.82 76.28 9.31 -8.84 75.44 8.40 -9.78 77.46 9.18 -9.19 78.64 3 0 7.17-999 ?-999 ?-999 ? O ACY A1001 mCYH^A 75 7.36 -7.99 76.20 6.68 -8.10 76.92 7.24 -5.61 75.73 6.86 -5.42 76.88 7.26 -7.01 75.13 6.01 -7.26 74.29 2 0 7.73-999 ?-999 ?-999 ? O ACY A1001 mMETA 76 7.66 -4.63 74.94 7.92 -4.91 74.02 7.74 -2.26 74.27 8.44 -2.45 73.28 7.73 -3.26 75.43 9.01 -3.08 76.26 2 0 -7.20-999 ?-999 ?-999 ? O ACY A1001s mLEU^A 77 6.95 -1.20 74.39 6.40 -1.17 75.22 7.63 1.06 73.83 7.35 1.55 74.92 6.91 -0.19 73.34 5.47 0.18 72.97 3 0 10.15-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 78 8.55 1.56 73.02 8.71 1.01 72.19 8.59 3.87 72.49 8.20 3.62 71.34 9.27 2.79 73.32 10.74 2.69 72.89 3 0 10.75-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 79 8.42 5.06 73.05 8.71 5.12 74.01 8.39 7.52 72.80 8.94 7.60 73.89 7.84 6.18 72.30 6.29 6.14 72.32 3 0 14.44-999 ?-999 ?-999 ? O ACY A1001 mALA^A 80 8.26 8.57 71.99 7.77 8.37 71.14 10.28 9.76 72.64 10.82 10.41 73.55 8.79 9.90 72.34 8.05 10.47 73.57 2 0 17.20-999 ?-999 ?-999 ? O ACY A1001 mALA^A 81 10.96 8.92 71.86 10.40 8.49 71.15 13.27 9.60 71.23 13.08 9.76 70.03 12.38 8.67 72.05 12.69 7.21 71.71 2 0 15.58-999 ?-999 ?-999 ? O ACY A1001 mALA^A 82 14.24 10.22 71.90 14.27 10.00 72.88 16.41 11.31 72.14 16.42 10.89 73.30 15.18 11.12 71.25 14.52 12.47 70.99 2 0 18.15-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 83 17.46 11.93 71.60 17.35 12.21 70.65 18.33 13.04 73.58 17.37 13.81 73.52 18.65 12.14 72.40-999.99-999.99-999.99 1 0 19.23-999 ?-999 ?-999 ? O ACY A1001 mILE.A 84 19.13 12.96 74.64 19.87 12.30 74.55 18.97 15.27 75.49 18.41 16.10 76.21 18.89 13.78 75.82 19.90 13.44 76.94 3 0 19.94-999 ?-999 ?-999 ? O ACY A1001 mARG.A 85 19.65 15.62 74.40 20.07 14.85 73.91 18.85 17.31 72.81 19.00 18.33 72.14 19.76 17.01 74.00 21.21 17.35 73.64 2 0 23.57-999 ?-999 ?-999 ? O ACY A1001 mGLY.A 86 17.91 16.42 72.56 17.90 15.62 73.17 17.47 16.08 70.12 16.84 16.33 69.09 16.98 16.61 71.45-999.99-999.99-999.99 1 0 23.33-999 ?-999 ?-999 ? O ACY A1001 mGLU.A 87 18.57 15.34 70.12 18.99 15.20 71.02 18.20 13.69 68.32 17.48 13.01 69.06 19.10 14.79 68.88 20.50 14.21 69.09 2 0 23.09-999 ?-999 ?-999 ? O ACY A1001 mASP.A 88 18.25 13.53 67.00 18.84 14.17 66.52 18.04 11.18 66.93 19.25 11.02 67.07 17.49 12.48 66.33 17.76 12.49 64.83 2 0 22.13-999 ?-999 ?-999 ? O ACY A1001 mLEU.A 89 17.16 10.25 67.27 16.20 10.48 67.08 18.69 8.27 67.09 19.42 7.45 67.65 17.60 9.00 67.87 16.41 8.05 68.04 3 0 18.53-999 ?-999 ?-999 ? O ACY A1001 mPHE.A 90 18.82 8.57 65.80 18.19 9.26 65.45 21.01 8.76 64.59 21.80 8.39 63.72 19.83 7.88 65.00 19.16 7.26 63.77 3 0 20.21-999 ?-999 ?-999 ? O ACY A1001 mASP.A 91 21.13 9.91 65.24 20.42 10.09 65.92 23.52 10.09 65.37 23.58 9.48 66.43 22.24 10.82 64.97 22.08 12.10 65.79 2 0 23.03-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 92 24.55 10.14 64.51 24.39 10.67 63.68 26.50 9.89 66.12 27.34 9.16 66.65 25.82 9.46 64.82 26.67 9.74 63.58 3 0 23.47-999 ?-999 ?-999 ? OXT ACY A1001 mSER.A 93 26.13 11.06 66.65 25.42 11.54 66.13 26.32 10.79 69.12 26.97 10.90 70.16 26.73 11.56 67.88 26.39 13.04 68.07 2 0 23.70-999 ?-999 ?-999 ? OXT ACY A1001 mLEU.A 94 25.25 10.01 69.02 24.82 10.01 68.12 25.50 7.89 70.26 25.88 7.30 69.25 24.78 9.23 70.16 23.27 8.98 70.05 3 0 19.97-999 ?-999 ?-999 ? OXT ACY A1001 mARG.A 95 25.69 7.42 71.49 25.34 8.00 72.23 25.62 5.00 71.03 24.39 5.01 70.93 26.36 6.14 71.71 26.49 5.86 73.22 2 0 17.87-999 ?-999 ?-999 ? OXT ACY A1001 mLYS.A 96 26.38 4.03 70.54 27.36 4.16 70.67 24.94 2.08 70.83 25.24 2.00 72.02 25.81 2.87 69.86 26.93 1.96 69.33 2 0 16.41-999 ?-999 ?-999 ? OXT ACY A1001 mARG.A 97 23.87 1.50 70.31 23.75 1.65 69.33 22.87 -0.68 70.52 22.92 -0.85 69.30 22.96 0.71 71.12 21.58 1.38 71.16 2 0 12.80-999 ?-999 ?-999 ? OXT ACY A1001 mTHR.A 98 22.74 -1.69 71.38 22.67 -1.40 72.34 21.56 -3.90 71.55 21.62 -5.13 71.56 22.70 -3.08 70.95 24.02 -3.78 71.31 2 0 11.21-999 ?-999 ?-999 ? OXT ACY A1001 mGLY.A 99 20.53 -3.23 72.04 20.58 -2.24 71.98 19.59 -4.28 74.09 18.74 -4.96 74.68 19.41 -3.96 72.62-999.99-999.99-999.99 1 0 7.83-999 ?-999 ?-999 ? OXT ACY A1001 mTHR.A 100 20.69 -3.82 74.69 21.29 -3.31 74.08 20.22 -2.96 76.87 20.54 -1.77 76.74 20.96 -4.06 76.11 22.47 -4.01 76.39 2 0 6.41-999 ?-999 ?-999 ? OXT ACY A1001 mTYR~A 101 19.26 -3.36 77.69 19.17 -4.35 77.76 19.00 -1.14 79.00 18.47 -0.05 78.77 18.40 -2.42 78.42 17.60 -3.16 79.49 3 0 -4.63-999 ?-999 ?-999 ? OXT ACY A1001s mPRO~A 102 20.11 -1.23 79.75 20.48 -2.15 79.87 21.06 1.07 79.30 21.14 2.24 79.65 20.71 -0.02 80.32 21.94 -0.56 81.05 3 0 7.96-999 ?-999 ?-999 ? OXT ACY A1001 mGLU~A 103 21.25 0.67 78.05 21.15 -0.31 77.90 20.37 2.52 76.72 20.51 3.63 76.20 21.58 1.63 77.00 21.97 0.91 75.71 2 0 9.96-999 ?-999 ?-999 ? OXT ACY A1001 mTYR~A 104 19.19 2.03 77.08 19.24 1.13 77.52 17.44 3.51 78.06 16.92 4.61 77.92 17.96 2.75 76.85 16.89 1.78 76.34 3 0 9.31-999 ?-999 ?-999 ? O ACY A1001 mHIS~A 105 17.58 2.95 79.26 18.02 2.05 79.27 18.14 4.44 81.20 17.80 5.31 82.01 17.08 3.65 80.44 16.35 2.68 81.39 3 0 9.55-999 ?-999 ?-999 ? O ACY A1001 mSER~A 106 19.41 4.17 80.93 19.53 3.45 80.24 21.63 5.21 80.59 22.82 5.06 80.90 20.52 4.86 81.59 21.09 3.98 82.71 2 0 12.22-999 ?-999 ?-999 ? OXT ACY A1001 mGLY.A 107 21.23 5.67 79.41 20.24 5.75 79.29 22.14 7.50 78.05 22.05 8.33 78.95 22.20 6.02 78.39-999.99-999.99-999.99 1 0 13.78-999 ?-999 ?-999 ? OXT ACY A1001 mASP.A 108 22.20 7.84 76.77 22.28 7.08 76.13 20.86 9.60 75.62 20.86 10.51 74.79 22.14 9.24 76.38 23.37 9.64 75.55 2 0 16.88-999 ?-999 ?-999 ? OXT ACY A1001 mILE^A 109 19.78 8.89 75.92 19.92 8.16 76.59 17.41 9.28 76.33 17.59 8.86 77.47 18.50 9.17 75.28 18.07 8.06 74.29 3 0 15.62-999 ?-999 ?-999 ? O ACY A1001 mASN^A 110 16.28 9.87 75.94 16.31 10.22 75.00 14.02 9.26 76.06 14.05 9.19 74.83 15.12 9.99 76.80 14.68 11.44 76.99 2 0 15.39-999 ?-999 ?-999 ? O ACY A1001 mALA^A 111 13.06 8.71 76.80 13.17 8.82 77.79 11.01 7.44 77.21 11.39 7.23 78.36 11.96 8.00 76.17 12.49 6.85 75.31 2 0 13.58-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 112 9.77 7.23 76.79 9.60 7.53 75.85 8.74 5.18 77.13 8.89 4.94 75.93 8.77 6.62 77.63 7.41 7.29 77.43 3 0 12.82-999 ?-999 ?-999 ? O ACY A1001 mHIS^A 113 8.60 4.22 78.03 8.55 4.52 78.98 7.50 2.07 78.42 7.50 2.11 79.65 8.53 2.82 77.60 9.91 2.11 77.65 3 0 9.57-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 114 6.60 1.40 77.70 6.75 1.45 76.71 5.63 -0.82 78.05 5.55 -1.26 76.90 5.51 0.67 78.32 4.18 1.21 77.78 3 0 10.01-999 ?-999 ?-999 ? O ACY A1001 mSER^A 115 5.84 -1.59 79.11 5.88 -1.10 79.98 4.63 -3.72 79.15 3.81 -3.32 79.99 5.97 -3.03 78.97 6.97 -3.56 80.00 2 0 7.93-999 ?-999 ?-999 ? O ACY A1001 mTYR^A 116 4.40 -4.75 78.35 5.15 -4.94 77.70 3.54 -6.99 78.12 4.59 -7.26 77.55 3.18 -5.53 78.41 2.14 -4.99 77.42 3 0 10.46-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 117 2.67 -7.91 78.50 1.82 -7.55 78.88 4.35 -9.53 79.03 5.30 -10.03 78.42 2.98 -9.33 78.37 3.05 -9.80 76.92 3 0 11.45-999 ?-999 ?-999 ? O ACY A1001 mARG^A 118 4.45 -9.11 80.29 3.61 -8.71 80.66 5.69 -10.65 81.61 5.19 -10.89 82.71 5.69 -9.24 81.04 5.72 -8.21 82.17 2 0 9.11-999 ?-999 ?-999 ? O ACY A1001 mARG^A 119 6.25 -11.59 80.85 6.65 -11.25 79.99 7.65 -13.65 81.11 7.74 -14.85 80.86 6.27 -12.99 81.26 5.26 -13.78 80.42 2 0 10.91-999 ?-999 ?-999 ? CH3 ACY A1001 mLYS.A 120 8.71 -12.87 81.27 8.50 -11.91 81.48 10.52 -14.15 82.39 11.11 -15.22 82.29 10.07 -13.40 81.14 11.05 -12.25 80.84 2 0 8.78-999 ?-999 ?-999 ? CH3 ACY A1001 mTYR~A 121 10.24 -13.58 83.57 9.74 -12.72 83.49 9.48 -14.66 85.68 8.36 -14.17 85.54 10.65 -14.19 84.83 11.49 -13.18 85.63 3 0 9.89-999 ?-999 ?-999 ? CH3 ACY A1001 mALA~A 122 9.74 -15.61 86.57 10.69 -15.91 86.59 7.96 -15.08 88.21 6.73 -15.10 88.31 8.70 -16.16 87.44 9.30 -17.17 88.41 2 0 13.38-999 ?-999 ?-999 ? CH3 ACY A1001 mGLU~A 123 8.70 -14.13 88.78 9.69 -14.22 88.64 7.08 -12.27 88.69 6.04 -11.84 89.18 8.08 -13.06 89.54 9.13 -12.09 90.08 2 0 12.75-999 ?-999 ?-999 ? CH3 ACY A1001 mGLU~A 124 7.41 -12.09 87.41 8.29 -12.50 87.14 5.31 -12.18 86.17 4.20 -11.67 86.16 6.54 -11.35 86.52 7.30 -10.97 85.24 2 0 11.04-999 ?-999 ?-999 ? CH3 ACY A1001 mARG~A 125 5.52 -13.46 85.90 6.47 -13.76 85.95 3.44 -14.54 86.75 2.27 -14.84 86.56 4.39 -14.32 85.57 4.89 -15.68 85.05 2 0 13.90-999 ?-999 ?-999 ? CH3 ACY A1001 mALA~A 126 3.95 -14.35 87.96 4.91 -14.08 87.97 2.14 -13.42 89.46 1.20 -13.60 90.23 3.15 -14.54 89.18 4.08 -14.73 90.38 2 0 16.37-999 ?-999 ?-999 ? CH3 ACY A1001 mPHE.A 127 2.35 -12.26 88.85 3.16 -12.24 88.26 1.57 -10.34 87.76 2.52 -9.58 87.58 1.45 -11.13 89.05 1.89 -10.30 90.25 3 0 16.12-999 ?-999 ?-999 ? CH3 ACY A1001 mARG.A 128 0.59 -10.51 86.89 -0.16 -11.09 87.21 0.15 -8.49 85.42 -1.04 -8.19 85.56 0.63 -9.90 85.57 -0.07 -10.85 84.61 2 0 15.09-999 ?-999 ?-999 ? CH3 ACY A1001 mTHR^A 129 1.10 -7.62 85.10 2.01 -8.03 84.99 1.56 -5.63 83.72 2.39 -6.29 83.09 0.84 -6.20 84.94 1.34 -5.42 86.16 2 0 14.06-999 ?-999 ?-999 ? O ACY A1001 mCYH^A 130 1.20 -4.40 83.39 0.45 -4.04 83.95 2.41 -2.47 83.07 1.75 -1.90 83.94 1.82 -3.64 82.31 0.78 -3.12 81.31 2 0 12.30-999 ?-999 ?-999 ? O ACY A1001 mASN^A 131 3.65 -2.10 82.76 4.06 -2.63 82.01 4.77 0.12 82.54 5.25 -0.14 81.44 4.33 -1.01 83.46 5.57 -1.54 84.20 2 0 11.05-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 132 4.61 1.37 82.98 4.18 1.43 83.88 6.21 3.20 82.92 6.10 3.56 84.09 5.05 2.53 82.20 3.92 3.55 82.04 3 0 11.90-999 ?-999 ?-999 ? O ACY A1001 mARG^A 133 7.34 3.36 82.23 7.31 3.00 81.29 8.95 5.18 81.96 8.64 5.24 80.77 8.50 4.02 82.82 9.66 3.03 82.99 2 0 11.13-999 ?-999 ?-999 ? O ACY A1001 mLYS^A 134 9.67 6.11 82.58 9.81 5.94 83.55 11.69 7.36 82.10 12.17 7.32 83.24 10.19 7.29 81.89 9.53 8.57 82.42 2 0 13.19-999 ?-999 ?-999 ? O ACY A1001 mSER^A 135 12.44 7.46 81.01 11.91 7.47 80.16 14.33 8.80 80.30 13.52 9.38 79.58 13.90 7.55 81.07 14.52 6.30 80.45 2 0 12.86-999 ?-999 ?-999 ? O ACY A1001 mARG.A 136 15.59 9.24 80.44 15.76 10.06 79.89 16.22 8.59 82.75 15.69 9.56 83.27 16.62 8.62 81.27 17.93 9.40 81.12 2 0 14.26-999 ?-999 ?-999 ? O ACY A1001 mGLY.A 137 16.47 7.46 83.41 16.89 6.72 82.88 15.40 6.13 85.27 15.35 5.87 86.47 16.14 7.37 84.82-999.99-999.99-999.99 1 0 13.77-999 ?-999 ?-999 ? CH3 ACY A1001 mPHE.A 138 14.83 5.36 84.34 14.93 5.70 83.41 13.05 4.41 85.77 12.78 3.57 86.63 14.12 4.13 84.71 15.14 3.11 85.24 3 0 10.55-999 ?-999 ?-999 ? CH3 ACY A1001 mHIS^A 139 12.43 5.58 85.70 12.71 6.15 84.93 10.07 5.28 86.45 9.50 5.35 85.36 11.41 5.97 86.67 11.20 7.48 86.63 3 0 13.34-999 ?-999 ?-999 ? CH3 ACY A1001 mLEU^A 140 9.57 4.61 87.48 10.13 4.62 88.31 7.19 5.02 87.46 7.07 5.69 88.49 8.27 3.94 87.37 8.10 2.92 88.49 3 0 13.11-999 ?-999 ?-999 ? CH3 ACY A1001 mALA^A 141 6.41 5.17 86.40 6.61 4.54 85.65 3.95 5.66 86.65 3.16 6.33 87.32 5.36 6.19 86.35 5.37 6.89 84.99 2 0 15.77-999 ?-999 ?-999 ? O ACY A1001 mALA^A 142 3.64 4.48 86.14 4.36 4.03 85.62 2.31 2.43 86.05 3.26 1.90 85.47 2.31 3.91 86.37 1.29 4.64 85.49 2 0 16.19-999 ?-999 ?-999 ? O ACY A1001 mMETA 143 1.23 1.76 86.44 0.55 2.29 86.94 -0.36 -0.07 86.28 -1.17 0.63 86.88 1.10 0.34 86.15 2.01 -0.52 87.04 2 0 15.36-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 144 -0.68 -1.19 85.65 0.07 -1.63 85.15 -2.01 -3.20 85.40 -1.03 -3.70 84.86 -2.04 -1.71 85.69-999.99-999.99-999.99 1 0 17.31-999 ?-999 ?-999 ? O ACY A1001 mALA^A 145 -3.07 -3.91 85.77 -3.79 -3.38 86.22 -3.14 -5.61 84.02 -3.68 -4.82 83.25 -3.13 -5.34 85.53 -4.38 -5.94 86.18 2 0 17.91-999 ?-999 ?-999 ? O ACY A1001 mASP.A 146 -2.57 -6.74 83.61 -2.20 -7.29 84.36 -3.49 -8.25 81.88 -3.35 -9.37 82.36 -2.49 -7.13 82.20 -1.06 -7.62 81.90 2 0 16.50-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 147 -4.50 -7.97 81.03 -4.50 -7.03 80.69 -5.06 -9.99 79.63 -5.76 -10.97 79.38 -5.52 -8.95 80.66 -6.65 -8.09 80.11 3 0 19.56-999 ?-999 ?-999 ? O ACY A1001 mLEU.A 148 -3.89 -9.77 79.03 -3.43 -8.93 79.32 -3.13 -12.07 78.67 -2.51 -12.18 79.72 -3.38 -10.70 78.04 -2.08 -10.18 77.44 3 0 17.90-999 ?-999 ?-999 ? O ACY A1001 mPRO.A 149 -3.63 -13.13 78.02 -4.12 -12.93 77.18 -2.11 -15.05 78.08 -1.37 -14.38 77.36 -3.43 -14.48 78.56 -4.60 -15.24 77.96 3 0 19.44-999 ?-999 ?-999 ? O ACY A1001 mSER~A 150 -1.83 -16.27 78.50 -2.49 -16.66 79.14 -1.03 -17.41 76.63 -2.22 -17.44 76.30 -0.63 -16.97 78.04 -0.36 -18.18 78.94 2 0 16.83-999 ?-999 ?-999 ? O3 GOL A1005 mPRO~A 151 -0.05 -17.73 75.77 0.87 -17.67 76.15 -1.36 -19.26 74.23 -2.15 -19.24 73.29 -0.34 -18.15 74.40 1.03 -18.52 73.84 3 0 15.14-999 ?-999 ?-999 ? O3 GOL A1005 mASP~A 152 -1.35 -20.24 75.13 -0.67 -20.13 75.85 -3.76 -20.97 75.00 -4.56 -21.63 74.33 -2.28 -21.36 75.03 -2.02 -22.38 76.16 2 0 17.41-999 ?-999 ?-999 ? O3 GOL A1005 mASP~A 153 -4.11 -19.90 75.71 -3.36 -19.45 76.19 -5.80 -18.21 74.92 -6.89 -17.65 75.01 -5.51 -19.46 75.75 -5.94 -19.16 77.19 2 0 20.50-999 ?-999 ?-999 ? O3 GOL A1005 mALA~A 154 -4.84 -17.77 74.12 -4.00 -18.32 74.12 -6.09 -16.64 72.22 -6.35 -17.70 71.66 -5.02 -16.56 73.31 -3.69 -16.16 72.67 2 0 19.58-999 ?-999 ?-999 ? O3 GOL A1005 mASP.A 155 -6.71 -15.50 71.96 -6.43 -14.75 72.56 -7.19 -14.12 70.15 -7.82 -13.06 70.13 -7.70 -15.35 70.90 -9.10 -15.09 71.46 2 0 22.16-999 ?-999 ?-999 ? O3 GOL A1005 mSER.A 156 -6.00 -14.28 69.58 -5.63 -15.20 69.68 -5.91 -12.85 67.51 -6.59 -13.66 66.87 -5.30 -13.22 68.86 -3.84 -13.62 68.66 2 0 20.28-999 ?-999 ?-999 ? O3 GOL A1005 mPRO.A 157 -5.64 -11.62 67.04 -6.07 -11.45 66.15 -5.58 -9.73 68.71 -6.82 -9.71 68.74 -4.82 -10.62 67.73 -4.24 -9.82 66.57 3 0 20.76-999 ?-999 ?-999 ? O3 GOL A1005 mTYR^A 158 -4.82 -8.98 69.50 -3.84 -9.11 69.37 -5.16 -6.62 69.95 -4.12 -6.33 69.36 -5.39 -8.04 70.47 -4.71 -8.25 71.83 3 0 21.08-999 ?-999 ?-999 ? O ACY A1001 mARG^A 159 -6.15 -5.74 70.15 -6.93 -6.12 70.64 -5.46 -3.44 70.73 -6.07 -3.15 71.76 -6.08 -4.36 69.68 -7.48 -3.86 69.31 2 0 21.85-999 ?-999 ?-999 ? O ACY A1001 mMETA 160 -4.23 -3.00 70.47 -3.87 -3.32 69.59 -3.64 -0.68 70.99 -3.55 -0.35 69.82 -3.49 -2.14 71.39 -2.01 -2.53 71.35 2 0 19.01-999 ?-999 ?-999 ? O ACY A1001 mLYS^A 161 -3.86 0.19 71.97 -3.90 -0.21 72.89 -3.36 2.46 72.77 -3.62 2.29 73.96 -4.02 1.62 71.69 -5.51 1.99 71.59 2 0 20.30-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 162 -2.50 3.37 72.33 -2.42 3.41 71.34 -1.95 5.71 72.88 -1.82 6.10 71.72 -1.75 4.24 73.23 -0.26 3.90 73.11 3 0 18.95-999 ?-999 ?-999 ? O ACY A1001 mILE^A 163 -2.27 6.53 73.88 -2.37 6.08 74.77 -1.27 8.70 74.32 -0.92 8.42 75.47 -2.44 7.97 73.68 -3.74 8.50 74.32 3 0 21.44-999 ?-999 ?-999 ? O ACY A1001 mLYS^A 164 -0.68 9.63 73.58 -1.06 9.73 72.67 0.14 11.89 73.71 0.12 12.26 72.54 0.44 10.44 74.07 1.75 10.00 73.42 2 0 21.03-999 ?-999 ?-999 ? O ACY A1001 mASP^A 165 -0.10 12.72 74.73 -0.03 12.29 75.64 0.19 14.94 75.62 -0.40 15.11 76.69 -0.44 14.11 74.50 -1.96 14.27 74.49 2 0 24.29-999 ?-999 ?-999 ? O ACY A1001 mLYS.A 166 1.39 15.43 75.34 1.72 15.23 74.42 2.35 15.34 77.56 2.86 14.23 77.46 2.16 16.20 76.31 1.47 17.53 76.60 2 0 24.39-999 ?-999 ?-999 ? O ACY A1001 mGLY.A 167 1.93 15.82 78.72 1.51 16.72 78.70 1.23 13.80 80.07 1.50 12.91 80.88 2.13 15.02 79.92-999.99-999.99-999.99 1 0 23.22-999 ?-999 ?-999 ? O ACY A1001 mTYR^A 168 0.17 13.73 79.26 0.10 14.48 78.61 -0.49 11.36 78.54 -0.16 11.44 77.36 -0.79 12.63 79.36 -2.18 13.14 78.96 3 0 22.88-999 ?-999 ?-999 ? O ACY A1001 mVAL^A 169 -0.63 10.21 79.20 -0.87 10.33 80.16 -1.59 7.99 79.00 -1.93 7.94 80.18 -0.44 8.90 78.56 0.88 8.22 79.00 3 0 19.88-999 ?-999 ?-999 ? O ACY A1001 mHIS^A 170 -2.18 7.28 78.04 -1.81 7.44 77.12 -3.06 5.10 77.47 -2.70 5.20 76.31 -3.27 6.35 78.33 -4.63 6.99 78.01 3 0 20.44-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 171 -3.29 3.94 78.07 -3.60 4.01 79.02 -4.30 1.75 77.57 -4.80 1.60 78.68 -3.09 2.67 77.39 -1.83 2.00 77.96 3 0 18.52-999 ?-999 ?-999 ? O ACY A1001 mSER^A 172 -4.74 1.14 76.47 -4.24 1.37 75.64 -5.62 -0.99 75.64 -4.81 -0.93 74.72 -5.88 0.23 76.52 -7.16 0.93 76.07 2 0 20.38-999 ?-999 ?-999 ? O ACY A1001 mILE^A 173 -6.30 -2.09 75.96 -6.88 -1.97 76.76 -7.63 -3.79 74.94 -8.41 -3.97 75.87 -6.20 -3.33 75.20 -5.45 -4.42 76.01 3 0 20.27-999 ?-999 ?-999 ? O ACY A1001 mASN.A 174 -7.96 -3.97 73.66 -7.21 -3.81 73.02 -10.32 -3.38 73.86 -11.43 -3.76 74.22 -9.31 -4.36 73.26 -9.60 -5.80 73.70 2 0 23.67-999 ?-999 ?-999 ? O ACY A1001 mGLY.A 175 -9.90 -2.12 73.96 -8.97 -1.95 73.65 -10.83 -0.94 76.00 -11.42 0.01 76.52 -10.78 -1.08 74.49-999.99-999.99-999.99 1 0 25.16-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 176 -10.23 -1.89 76.72 -9.80 -2.61 76.17 -9.08 -0.99 78.68 -7.93 -1.25 78.36 -10.23 -1.85 78.18 -10.08 -3.26 78.75 3 0 24.09-999 ?-999 ?-999 ? O ACY A1001 mPRO^A 177 -9.39 0.07 79.45 -10.36 0.22 79.64 -7.39 0.08 80.85 -7.88 -0.66 81.70 -8.30 0.92 79.95 -9.04 2.01 80.73 3 0 22.75-999 ?-999 ?-999 ? O ACY A1001 mILE^A 178 -6.09 0.20 80.65 -5.84 0.85 79.92 -4.41 0.34 82.44 -4.28 -0.01 83.61 -5.11 -0.55 81.42 -4.05 -1.19 80.48 3 0 19.41-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 179 -3.94 1.50 81.98 -4.09 1.66 81.00 -3.31 3.84 82.24 -3.53 3.97 81.04 -3.29 2.45 82.87 -1.83 2.02 83.15 3 0 18.90-999 ?-999 ?-999 ? O ACY A1001 mGLU^A 180 -3.10 4.86 83.06 -2.98 4.62 84.02 -2.14 7.04 83.46 -1.94 6.69 84.62 -3.06 6.23 82.55 -4.47 6.84 82.48 2 0 20.47-999 ?-999 ?-999 ? O ACY A1001 mTRP^A 181 -1.56 8.10 82.92 -1.82 8.30 81.98 -0.55 10.34 83.22 -0.74 10.62 82.04 -0.61 8.90 83.69 0.77 8.26 83.56 3 0 20.50-999 ?-999 ?-999 ? O ACY A1001 mMETA 182 -0.31 11.25 84.15 -0.23 10.88 85.08 1.13 13.16 84.40 1.23 13.36 85.62 -0.18 12.66 83.81 -1.35 13.49 84.37 2 0 23.01-999 ?-999 ?-999 ? O ACY A1001 mASP^A 183 2.12 13.33 83.54 1.88 13.10 82.60 3.30 15.29 84.27 2.82 16.06 83.44 3.44 13.81 83.93 4.41 13.65 82.75 2 0 22.05-999 ?-999 ?-999 ? O ACY A1001 mASP^A 184 3.70 15.69 85.48 4.06 14.97 86.06 4.78 17.92 85.37 4.77 19.14 85.45 3.59 17.10 85.87 3.46 17.25 87.39 2 0 25.32-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 185 5.79 17.22 84.86 5.67 16.23 84.88 7.96 18.42 85.34 8.88 19.16 84.98 6.97 17.89 84.33-999.99-999.99-999.99 1 0 24.54-999 ?-999 ?-999 ? O ACY A1001 mSER^A 186 7.79 18.07 86.61 7.00 17.47 86.77 9.02 17.44 88.67 9.50 17.73 89.76 8.69 18.53 87.65 8.09 19.74 88.38 2 0 25.65-999 ?-999 ?-999 ? O ACY A1001 mTHR^A 187 8.74 16.20 88.31 8.34 16.10 87.39 10.15 14.25 88.58 11.15 13.95 89.23 9.02 15.08 89.19 7.77 14.20 89.39 2 0 23.02-999 ?-999 ?-999 ? CH3 ACY A1001 mTYR^A 188 9.98 13.90 87.30 9.12 14.21 86.90 11.47 13.89 85.35 11.56 13.33 84.26 10.99 13.13 86.58 10.42 11.77 86.16 3 0 19.91-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 189 11.74 15.18 85.53 11.60 15.52 86.46 11.14 16.52 83.52 9.97 16.18 83.68 12.23 16.00 84.43-999.99-999.99-999.99 1 0 21.85-999 ?-999 ?-999 ? O ACY A1001 mPRO^A 190 11.50 17.37 82.54 12.48 17.57 82.52 9.73 16.88 80.86 10.18 15.76 80.64 10.54 17.94 81.60 11.43 18.74 80.65 3 0 23.43-999 ?-999 ?-999 ? O ACY A1001 mVAL^A 191 8.52 17.26 80.48 8.27 18.19 80.74 8.26 16.05 78.39 8.80 16.94 77.73 7.64 16.36 79.75 6.25 17.02 79.54 3 0 22.34-999 ?-999 ?-999 ? O ACY A1001 mLEU^A 192 8.21 14.78 77.99 7.78 14.15 78.64 7.69 14.68 75.64 6.49 14.60 75.92 8.75 14.38 76.69 9.12 12.89 76.69 3 0 20.27-999 ?-999 ?-999 ? O ACY A1001 mTHR^A 193 8.12 15.01 74.43 9.11 15.00 74.31 7.19 14.46 72.16 6.48 13.46 72.12 7.16 15.37 73.39 7.37 16.84 72.96 2 0 22.26-999 ?-999 ?-999 ? O ACY A1001 mLYS^A 194 8.00 14.83 71.18 8.52 15.66 71.37 9.23 13.03 70.01 10.02 13.03 70.94 8.12 14.07 69.93 8.40 15.03 68.78 2 0 22.01-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 195 9.29 12.15 69.01 8.59 12.25 68.30 10.01 9.87 68.24 8.95 9.75 67.61 10.33 11.14 69.01-999.99-999.99-999.99 1 0 19.46-999 ?-999 ?-999 ? O ACY A1001 mLYS^A 196 10.92 8.91 68.29 11.72 9.12 68.84 9.94 6.66 68.43 9.85 6.79 69.65 10.73 7.65 67.58 12.08 7.00 67.25 2 0 17.48-999 ?-999 ?-999 ? O ACY A1001 mILE^A 197 9.37 5.66 67.75 9.51 5.72 66.76 9.37 3.29 68.07 9.77 3.07 66.93 8.62 4.59 68.40 7.18 4.49 67.86 3 0 15.33-999 ?-999 ?-999 ? O ACY A1001 mGLY^A 198 9.55 2.45 69.08 9.17 2.74 69.96 9.62 0.01 69.56 8.91 0.16 70.55 10.27 1.20 68.87-999.99-999.99-999.99 1 0 12.53-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 199 9.91 -1.18 69.04 10.52 -1.14 68.25 10.46 -3.27 70.19 11.36 -3.74 69.50 9.37 -2.42 69.56 8.70 -3.21 68.43 3 0 10.82-999 ?-999 ?-999 ? O ACY A1001 mARG^A 200 10.38 -3.47 71.51 9.60 -3.02 71.95 10.81 -5.63 72.63 9.63 -5.77 72.92 11.36 -4.28 72.20 11.90 -3.56 73.44 2 0 -7.34-999 ?-999 ?-999 ? O ACY A1001s mGLN^A 201 11.68 -6.63 72.66 12.60 -6.39 72.34 12.47 -8.53 73.89 13.63 -8.27 73.56 11.30 -7.95 73.12 10.99 -8.90 71.96 2 0 7.03-999 ?-999 ?-999 ? O ACY A1001 mMETA 202 12.15 -9.27 74.94 11.17 -9.32 75.15 13.07 -11.38 75.21 11.97 -11.94 75.17 13.17 -9.95 75.72 12.87 -9.91 77.22 2 0 -5.76-999 ?-999 ?-999 ? OXT ACY A1001s mALA^A 203 14.19 -11.95 74.80 15.00 -11.37 74.86 13.76 -14.23 75.46 13.98 -13.89 76.62 14.20 -13.33 74.31 15.60 -13.71 73.85 2 0 6.24-999 ?-999 ?-999 ? C3 GOL A1005 mPRO^A 204 13.19 -15.40 75.15 12.94 -15.90 75.99 11.51 -15.70 73.28 10.91 -16.55 72.61 12.91 -15.98 73.83 13.14 -17.46 74.06 3 0 4.53-999 ?-999 ?-999 ? O3 GOL A1005 mMETA 205 10.99 -14.51 73.56 11.59 -13.93 74.10 9.44 -14.32 71.60 10.33 -14.09 70.78 9.67 -14.10 73.10 9.47 -12.62 73.41 2 0 6.91-999 ?-999 ?-999 ? O3 GOL A1005 mLYS^A 206 8.25 -14.79 71.26 7.65 -15.02 72.03 6.49 -14.28 69.77 5.57 -14.66 70.49 7.86 -14.95 69.86 7.78 -16.42 69.46 2 0 7.29-999 ?-999 ?-999 ? O3 GOL A1005 mALA^A 207 6.38 -13.28 68.91 7.21 -13.07 68.40 4.90 -12.08 67.33 5.84 -12.00 66.53 5.13 -12.54 68.76 5.11 -11.34 69.70 2 0 10.97-999 ?-999 ?-999 ? O3 GOL A1005 mVAL^A 208 3.65 -11.77 67.01 2.99 -11.89 67.76 2.65 -9.93 65.79 1.82 -9.69 66.67 3.28 -11.31 65.68 2.29 -12.27 65.00 3 0 13.87-999 ?-999 ?-999 ? O3 GOL A1005 mTYR^A 209 3.05 -9.03 64.90 3.73 -9.37 64.25 1.94 -7.33 63.52 2.44 -7.78 62.49 2.53 -7.67 64.89 3.65 -6.67 65.21 3 0 16.81-999 ?-999 ?-999 ? O3 GOL A1005 mARG^A 210 0.89 -6.52 63.52 0.60 -6.22 64.43 -0.41 -4.73 62.41 -0.69 -4.27 63.51 0.23 -6.11 62.28 -0.87 -7.11 61.93 2 0 20.32-999 ?-999 ?-999 ? O3 GOL A1005 mASP^A 211 -0.63 -4.09 61.27 -0.31 -4.60 60.47 -0.90 -1.75 62.23 -1.73 -1.35 63.06 -1.29 -2.78 61.18 -2.81 -2.97 61.20 2 0 23.45-999 ?-999 ?-999 ? O ACY A1001 mPHE^A 212 0.35 -1.31 62.17 0.88 -1.73 61.44 0.52 1.08 62.50 0.92 1.41 61.38 0.88 -0.30 63.07 2.40 -0.49 63.16 3 0 21.06-999 ?-999 ?-999 ? O ACY A1001 mALA^A 213 -0.23 1.86 63.26 -0.48 1.49 64.15 -0.53 4.27 63.82 -0.58 4.00 65.02 -0.64 3.18 62.77 -2.07 3.11 62.26 2 0 23.24-999 ?-999 ?-999 ? O ACY A1001 mVAL^A 214 -0.38 5.51 63.35 -0.34 5.56 62.35 -1.23 7.75 63.69 -1.14 8.17 62.54 -0.28 6.68 64.22 1.16 7.26 64.23 3 0 23.57-999 ?-999 ?-999 ? O ACY A1001 mHIS^A 215 -2.16 8.19 64.54 -2.13 7.74 65.44 -2.95 10.41 65.12 -2.39 10.29 66.20 -3.12 9.22 64.18 -4.56 8.70 64.32 3 0 26.65-999 ?-999 ?-999 ? O ACY A1001 mGLN^A 216 -3.44 11.57 64.69 -3.85 11.54 63.77 -4.33 12.53 66.68 -5.40 11.94 66.50 -3.38 12.77 65.52 -3.87 13.99 64.73 2 0 28.21-999 ?-999 ?-999 ? O ACY A1001 mALA^A 217 -3.96 12.97 67.88 -3.06 13.42 67.91 -5.73 14.03 69.16 -5.24 15.15 69.23 -4.83 12.80 69.04 -4.00 12.64 70.31 2 0 27.64-999 ?-999 ?-999 ? O ACY A1001 mVAL^A 218 -7.03 13.80 69.18 -7.29 12.84 69.11 -8.64 14.86 70.67 -9.42 13.95 70.99 -7.99 14.89 69.30 -9.09 14.79 68.22 3 0 25.17-999 ?-999 ?-999 ? CH3 ACY C1003 mARG^A 219 -8.31 15.85 71.50 -7.68 16.52 71.11 -10.23 16.56 72.83 -10.41 17.65 72.29 -8.86 15.91 72.84 -7.92 16.69 73.76 2 0 21.87-999 ?-999 ?-999 ? CH3 ACY C1003 mARG^A 220 -11.21 15.88 73.42 -10.94 15.00 73.80 -12.80 17.10 74.84 -11.96 16.90 75.74 -12.57 16.41 73.49 -13.58 15.28 73.30 2 0 19.18-999 ?-999 ?-999 ? CH3 ACY C1003 mMETB 1 9.43 35.26 106.07 10.21 35.52 106.63 8.74 34.48 103.83 9.31 35.30 103.10 8.26 34.86 105.23 7.26 36.02 105.16 2 0 30.18-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 2 8.52 33.22 103.46 8.03 32.68 104.14 7.83 32.10 101.34 6.72 31.87 101.82 8.95 32.70 102.17 10.01 31.61 102.37 3 0 29.52-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 3 8.16 31.83 100.08 9.09 32.09 99.84 8.12 30.25 98.33 9.30 30.54 98.10 7.24 31.20 99.14 6.58 32.23 98.23 2 0 30.67-999 ?-999 ?-999 ? O ACY C1003 mGLU^B 4 7.57 29.12 97.92 6.62 28.99 98.18 8.60 28.66 95.73 7.68 29.16 95.08 8.35 28.17 97.15 7.65 26.81 97.10 2 0 29.54-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 5 9.83 28.51 95.27 10.48 28.12 95.92 10.21 27.69 93.04 9.32 26.84 93.12 10.18 28.92 93.92-999.99-999.99-999.99 1 0 31.54-999 ?-999 ?-999 ? O ACY B1002 mALA^B 6 11.23 27.57 92.20 11.88 28.33 92.24 11.58 25.12 92.07 12.24 25.09 93.10 11.36 26.43 91.31 12.51 26.66 90.34 2 0 31.77-999 ?-999 ?-999 ? O ACY B1002 mCYH^B 7 11.01 24.03 91.55 10.48 24.19 90.72 12.49 22.15 91.67 12.63 21.83 90.49 11.18 22.73 92.17 10.02 21.80 91.79 2 0 29.36-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 8 13.46 22.01 92.57 13.21 22.30 93.49 14.83 19.97 92.25 15.66 19.35 91.59 14.77 21.49 92.21 15.82 22.04 93.17 3 0 27.81-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 9 13.93 19.38 93.03 13.29 20.00 93.47 12.59 17.52 93.82 12.08 18.18 94.72 13.92 17.94 93.21 15.07 17.56 94.15 3 0 25.83-999 ?-999 ?-999 ? O ACY B1002 mARG^B 10 12.02 16.44 93.31 12.52 16.03 92.54 10.82 14.40 93.72 10.88 13.85 92.62 10.77 15.91 93.83 9.56 16.46 93.06 2 0 25.40-999 ?-999 ?-999 ? CH3 ACY A1001 mASN^B 11 10.80 13.73 94.87 10.75 14.31 95.68 9.63 11.70 95.60 9.49 11.78 96.82 10.87 12.27 94.91 12.12 11.84 95.68 2 0 22.97-999 ?-999 ?-999 ? CH3 ACY A1001 mPRO^B 12 8.71 11.10 94.82 8.92 11.08 93.85 7.76 9.39 96.42 6.91 9.09 97.26 7.51 10.53 95.43 6.68 10.10 94.22 3 0 22.76-999 ?-999 ?-999 ? CH3 ACY A1001 mLEU^B 13 8.94 8.77 96.32 9.53 9.13 95.60 8.25 6.55 97.18 7.83 6.05 98.22 9.31 7.66 97.20 9.51 8.16 98.64 3 0 21.53-999 ?-999 ?-999 ? CH3 ACY A1001 mARG^B 14 7.84 6.18 95.97 8.29 6.65 95.21 7.36 3.81 95.30 6.66 2.80 95.44 6.83 5.15 95.79 5.75 5.65 94.84 2 0 19.78-999 ?-999 ?-999 ? CH3 ACY A1001 mSER^B 15 8.56 3.79 94.74 9.02 4.67 94.70 10.65 2.44 94.44 11.31 3.43 94.75 9.14 2.54 94.24 8.83 2.38 92.74 2 0 16.36-999 ?-999 ?-999 ? CH3 ACY A1001 mLYS^B 16 11.19 1.24 94.24 10.54 0.52 93.99 13.42 1.99 93.49 14.48 2.48 93.88 12.62 1.04 94.39 12.99 -0.41 94.08 2 0 14.96-999 ?-999 ?-999 ? CH3 ACY A1001 mSER^B 17 12.92 2.24 92.28 12.05 1.78 92.08 13.77 4.53 91.91 14.67 5.27 91.51 13.62 3.12 91.35 12.90 3.17 89.99 2 0 13.53-999 ?-999 ?-999 ? CH3 ACY A1001 mASP^B 18 12.91 4.91 92.85 12.23 4.23 93.10 14.22 6.44 94.33 14.66 7.57 94.51 13.00 6.24 93.43 11.73 6.58 94.21 2 0 17.22-999 ?-999 ?-999 ? CH3 ACY A1001 mVAL^B 19 14.76 5.36 94.89 14.31 4.50 94.67 17.20 4.97 95.15 18.14 4.57 95.85 15.92 5.50 95.76 15.70 4.82 97.14 3 0 18.47-999 ?-999 ?-999 ? CH3 ACY A1001 mLYS^B 20 17.25 4.96 93.82 16.41 5.28 93.37 19.52 5.55 93.42 19.27 6.75 93.41 18.43 4.52 93.11 18.16 4.49 91.60 2 0 16.23-999 ?-999 ?-999 ? CH3 ACY A1001 mASP^B 21 20.72 5.05 93.72 20.76 4.06 93.72 21.84 6.48 95.45 22.77 7.20 95.83 21.85 5.91 94.03 21.94 7.06 93.01 2 0 18.85-999 ?-999 ?-999 ? CH3 ACY A1001 mTRP^B 22 20.81 6.18 96.23 20.09 5.63 95.80 21.78 5.80 98.39 22.01 4.64 98.05 20.76 6.64 97.62 19.36 6.48 98.21 3 0 19.45-999 ?-999 ?-999 ? O ACY B1002 mARG^B 23 22.38 6.38 99.43 22.07 7.31 99.62 22.98 5.34 101.63 22.74 6.22 102.45 23.40 5.69 100.21 24.66 6.55 100.30 2 0 17.30-999 ?-999 ?-999 ? O ACY B1002 mMETB 24 22.92 4.04 101.93 23.16 3.43 101.17 23.78 3.33 104.12 24.64 2.52 103.77 22.55 3.58 103.25 21.73 2.29 103.15 2 0 15.06-999 ?-999 ?-999 ? O ACY B1002 mGLU^B 25 23.87 4.05 105.23 23.12 4.69 105.37 24.40 3.40 107.47 23.79 4.16 108.22 24.99 3.90 106.16 25.72 5.24 106.35 2 0 12.55-999 ?-999 ?-999 ? OXT ACY B1002 mGLY^B 26 24.58 2.11 107.75 25.10 1.59 107.06 23.06 0.40 108.66 22.79 0.11 107.50 24.04 1.53 108.96-999.99-999.99-999.99 1 0 11.12-999 ?-999 ?-999 ? OXT ACY B1002 mGLY^B 27 22.50 -0.20 109.71 22.77 0.16 110.60 20.13 -1.01 109.20 19.23 -1.59 109.82 21.58 -1.32 109.52-999.99-999.99-999.99 1 0 12.60-999 ?-999 ?-999 ? OXT ACY B1002 mGLY^B 28 19.89 -0.14 108.23 20.70 0.26 107.80 17.96 -0.78 106.84 18.70 -1.34 106.03 18.52 0.19 107.86-999.99-999.99-999.99 1 0 13.24-999 ?-999 ?-999 ? OXT ACY B1002 mGLN^B 29 16.65 -0.99 106.88 16.18 -0.49 107.61 14.92 -1.07 105.19 14.14 -0.35 105.80 15.97 -1.88 105.94 15.26 -3.03 106.65 2 0 16.74-999 ?-999 ?-999 ? OXT ACY B1002 mILE^B 30 14.90 -1.23 103.87 15.58 -1.88 103.53 12.85 -1.40 102.49 13.08 -2.55 102.15 13.97 -0.51 103.01 14.71 0.08 101.80 3 0 18.67-999 ?-999 ?-999 ? O ACY B1002 mSER^B 31 11.63 -0.86 102.44 11.59 0.09 102.77 9.48 -0.63 101.29 9.09 0.38 101.89 10.47 -1.58 101.93 9.77 -2.34 103.06 2 0 21.51-999 ?-999 ?-999 ? CH3 ACY A1001 mPHE^B 32 9.06 -0.95 100.07 9.46 -1.80 99.72 6.80 -0.92 99.13 6.06 -0.65 98.18 8.10 -0.14 99.32 8.68 0.22 97.95 3 0 20.01-999 ?-999 ?-999 ? CH3 ACY A1001 mASP^B 33 6.54 -1.87 100.02 7.22 -1.95 100.75 4.04 -1.93 99.74 3.16 -2.38 99.00 5.35 -2.70 99.92 5.22 -3.61 101.14 2 0 21.04-999 ?-999 ?-999 ? CH3 ACY A1001 mASP^B 34 3.91 -0.78 100.39 4.69 -0.52 100.95 2.82 1.22 99.37 2.08 2.19 99.52 2.68 -0.01 100.27 2.19 0.41 101.66 2 0 23.15-999 ?-999 ?-999 ? CH3 ACY A1001 mHIS^B 35 3.77 1.17 98.44 4.29 0.32 98.44 4.48 3.53 98.26 4.13 4.65 97.91 4.01 2.28 97.52 2.73 2.59 96.74 3 0 21.00-999 ?-999 ?-999 ? CH3 ACY A1001 mSER^B 36 5.30 3.31 99.28 5.49 2.34 99.45 7.14 3.86 100.71 7.32 2.65 100.83 5.86 4.39 100.09 4.88 4.80 101.19 2 0 23.12-999 ?-999 ?-999 ? CH3 ACY A1001 mLEU^B 37 8.03 4.76 101.11 7.76 5.72 100.97 9.12 3.99 103.18 8.94 4.87 104.03 9.29 4.35 101.71 10.33 5.46 101.57 3 0 19.85-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 38 9.19 2.70 103.48 9.33 2.10 102.69 10.50 1.92 105.33 11.23 1.18 104.68 9.08 2.22 104.85 8.24 0.93 104.88 3 0 18.53-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 39 10.90 2.52 106.45 10.22 3.11 106.88 12.22 1.65 108.37 11.56 2.14 109.28 12.24 2.28 106.98 13.04 3.60 107.02 3 0 15.20-999 ?-999 ?-999 ? O ACY B1002 mSER^B 40 12.95 0.55 108.51 13.42 0.26 107.68 14.51 -0.57 109.99 15.39 -0.18 109.21 13.05 -0.17 109.78 12.16 -1.41 109.76 2 0 14.65-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 41 14.77 -1.37 111.02 13.97 -1.65 111.55 16.33 -3.31 111.37 15.43 -4.03 111.81 16.14 -1.79 111.32 16.58 -1.15 112.64 3 0 13.40-999 ?-999 ?-999 ? OXT ACY B1002 mVAL^B 42 17.49 -3.77 110.93 18.12 -3.06 110.62 18.08 -5.83 112.25 17.73 -6.98 112.49 17.81 -5.20 110.89 19.06 -5.48 110.02 3 0 15.76-999 ?-999 ?-999 ? OXT ACY B1002 mGLN^B 43 18.71 -5.07 113.13 18.93 -4.14 112.82 18.75 -4.58 115.54 18.31 -3.45 115.28 19.03 -5.59 114.45 20.52 -5.95 114.52 2 0 14.64-999 ?-999 ?-999 ? OXT ACY B1002 mASP^B 44 19.00 -5.00 116.77 19.33 -5.94 116.83 19.88 -3.06 117.82 21.04 -3.35 117.52 18.81 -4.14 117.91 18.98 -4.93 119.21 2 0 12.96-999 ?-999 ?-999 ? OXT ACY B1002 mGLU^B 45 19.47 -1.82 118.06 18.49 -1.74 118.25 21.11 -0.45 116.72 22.15 0.22 116.70 20.38 -0.68 118.03 21.40 -0.82 119.16 2 0 9.23-999 ?-999 ?-999 ? OXT ACY B1002 mALA^B 46 20.59 -0.98 115.61 19.75 -1.49 115.76 20.83 0.54 113.68 20.10 0.59 112.69 21.23 -0.80 114.31 20.86 -1.96 113.39 2 0 9.76-999 ?-999 ?-999 ? OXT ACY B1002 mHIS^B 47 21.33 1.62 114.25 21.92 1.43 115.03 21.61 3.24 112.40 22.60 2.63 112.00 21.03 2.97 113.78 21.57 3.96 114.80 3 0 6.70-999 ?-999 ?-999 ? OXT ACY B1002 mPHE^B 48 21.01 4.17 111.66 20.24 4.62 112.10 21.22 5.88 109.85 20.52 6.64 110.50 21.49 4.46 110.32 20.84 3.49 109.32 3 0 8.27-999 ?-999 ?-999 ? OXT ACY B1002 mVAL^B 49 21.79 6.19 108.69 22.39 5.48 108.33 21.44 7.05 106.54 22.35 6.44 105.97 21.57 7.46 108.01 22.74 8.46 108.15 3 0 9.15-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 50 20.30 7.38 105.94 19.66 7.87 106.53 20.09 8.33 103.75 19.22 9.19 103.87 20.00 7.03 104.55 18.59 6.42 104.50 3 0 12.61-999 ?-999 ?-999 ? O ACY B1002 mTRP^B 51 21.13 8.46 102.93 21.73 7.66 102.90 20.85 9.79 100.72 20.97 8.85 99.93 21.36 9.68 102.15 22.85 10.00 102.08 3 0 14.63-999 ?-999 ?-999 ? O ACY B1002 mCYH^B 52 20.32 10.97 100.40 20.24 11.61 101.16 21.25 11.62 98.41 22.08 12.28 99.04 19.89 11.28 99.04 18.98 12.50 99.03 2 0 17.81-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 53 21.50 11.18 97.17 20.77 10.66 96.73 23.09 12.89 96.03 24.25 13.25 95.85 22.80 11.48 96.54 22.88 10.44 95.42 3 0 20.37-999 ?-999 ?-999 ? O ACY B1002 mGLU^B 54 22.05 13.69 95.81 21.16 13.31 96.03 22.64 16.14 96.22 22.13 16.23 97.34 22.28 15.02 95.26 21.08 15.45 94.42 2 0 22.13-999 ?-999 ?-999 ? O ACY B1002 mTHR^B 55 23.54 17.01 95.77 23.90 16.80 94.86 22.92 19.24 96.31 22.66 19.61 95.16 23.95 18.16 96.56 25.33 18.70 96.11 2 0 22.01-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 56 22.30 19.74 97.38 22.58 19.33 98.25 21.94 22.12 97.64 22.80 22.17 98.51 21.31 20.80 97.24 20.09 20.50 98.13 3 0 22.31-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 57 21.54 23.21 96.98 20.84 23.05 96.28 21.52 25.10 98.56 20.62 24.52 99.18 22.09 24.53 97.28 21.67 25.34 96.07 3 0 24.33-999 ?-999 ?-999 ? O ACY B1002 mASP^B 58 22.06 26.24 98.97 22.82 26.57 98.41 20.31 27.63 99.61 20.10 27.66 98.40 21.56 26.93 100.15 22.59 27.96 100.61 2 0 23.72-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 59 19.47 28.16 100.50 19.74 28.05 101.45 17.20 27.90 99.53 16.74 28.04 98.39 18.26 28.85 100.06-999.99-999.99-999.99 1 0 25.32-999 ?-999 ?-999 ? O ACY B1002 mILE^B 60 16.80 26.94 100.36 17.22 26.97 101.26 14.71 25.71 100.96 14.83 26.04 102.14 15.82 25.95 99.94 16.50 24.58 99.68 3 0 23.73-999 ?-999 ?-999 ? O ACY B1002 mILE^B 61 13.61 25.13 100.46 13.65 24.98 99.48 12.36 23.26 101.09 12.16 22.79 99.97 12.48 24.77 101.29 11.18 25.46 100.83 3 0 22.99-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 62 12.50 22.52 102.18 12.64 23.04 103.02 11.16 20.55 102.75 10.83 20.91 103.88 12.45 21.06 102.13 13.65 20.46 102.89 3 0 20.20-999 ?-999 ?-999 ? O ACY B1002 mTHR^B 63 10.44 19.71 102.02 10.82 19.49 101.12 9.10 17.65 102.34 9.71 17.08 101.43 9.19 19.16 102.52 7.96 19.80 101.81 2 0 20.60-999 ?-999 ?-999 ? O ACY B1002 mTRP^B 64 8.36 17.00 103.22 7.96 17.58 103.94 7.00 15.15 104.03 6.65 15.86 104.98 8.15 15.57 103.13 9.45 14.80 103.47 3 0 19.50-999 ?-999 ?-999 ? O ACY B1002 mASP^B 65 6.36 14.03 103.70 6.70 13.59 102.87 5.85 12.44 105.41 6.59 11.57 104.95 5.27 13.52 104.51 4.16 12.94 103.63 2 0 20.19-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 66 5.50 12.50 106.69 4.86 13.24 106.90 4.92 10.83 108.44 3.94 11.43 108.87 6.02 11.57 107.69 6.88 12.36 108.69 3 0 17.51-999 ?-999 ?-999 ? O ACY B1002 mSER^B 67 5.10 9.52 108.60 5.93 9.16 108.19 4.85 7.83 110.33 5.55 6.90 109.95 4.12 8.71 109.33 3.34 7.82 108.36 2 0 18.42-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 68 4.70 8.12 111.64 4.13 8.91 111.84 4.60 5.99 112.83 3.43 6.00 113.22 5.37 7.30 112.66 5.32 8.19 113.90 3 0 16.31-999 ?-999 ?-999 ? O ACY B1002 mILE^B 69 5.24 4.86 112.53 6.19 4.98 112.25 4.74 2.80 113.92 3.79 2.22 114.44 4.56 3.57 112.61 5.00 2.64 111.45 3 0 18.07-999 ?-999 ?-999 ? O ACY B1002 mGLU^B 70 5.96 2.79 114.45 6.66 3.30 113.94 7.39 2.64 116.46 8.39 3.06 115.87 6.22 2.06 115.68 6.48 0.59 115.35 2 0 16.75-999 ?-999 ?-999 ? O ACY B1002 mGLN^B 71 7.25 2.67 117.78 6.37 2.32 118.09 8.64 2.04 119.63 7.98 1.00 119.62 8.28 3.18 118.68 7.75 4.39 119.45 2 0 14.49-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 72 9.68 2.20 120.46 9.79 1.38 121.02 11.40 3.62 119.35 11.52 2.77 118.46 10.60 3.33 120.61 11.51 2.89 121.75 3 0 12.85-999 ?-999 ?-999 ? CH3 ACY B1002 mGLY^B 73 11.96 4.82 119.29 11.79 5.41 120.08 12.90 6.70 118.09 12.31 7.43 118.89 12.75 5.20 118.14-999.99-999.99-999.99 1 0 9.58-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 74 13.70 7.16 117.14 14.11 6.45 116.57 14.27 8.84 115.51 14.93 8.02 114.87 13.93 8.58 116.96 15.07 9.05 117.88 3 0 7.14-999 ?-999 ?-999 ? O ACY B1002 mCYH^B 75 13.80 9.97 114.99 13.25 10.52 115.62 14.87 11.64 113.57 14.78 12.47 114.48 14.07 10.34 113.61 12.77 10.51 112.83 2 0 7.55-999 ?-999 ?-999 ? O ACY B1002 mMETB 76 15.65 11.81 112.52 15.62 11.08 111.84 16.79 13.29 110.94 17.11 12.37 110.19 16.47 13.01 112.40 17.77 12.80 113.18 2 0 -6.92-999 ?-999 ?-999 ? O ACY B1002s mLEU^B 77 16.69 14.55 110.54 16.40 15.20 111.23 18.31 15.69 109.12 18.46 16.69 109.83 17.01 14.91 109.16 15.91 15.78 108.53 3 0 9.86-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 78 19.26 15.23 108.30 19.02 14.38 107.83 20.39 16.77 106.88 19.79 16.33 105.90 20.52 15.93 108.14 21.69 14.96 107.93 3 0 10.47-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 79 20.93 17.98 106.91 21.33 18.24 107.78 22.13 19.74 105.74 22.77 19.90 106.78 20.90 18.84 105.73 19.58 19.64 105.61 3 0 14.14-999 ?-999 ?-999 ? O ACY B1002 mALA^B 80 22.46 20.29 104.58 21.83 20.07 103.83 24.88 20.33 104.82 25.84 20.88 105.37 23.65 21.13 104.41 23.54 22.40 105.27 2 0 16.85-999 ?-999 ?-999 ? O ACY B1002 mALA^B 81 24.85 19.03 104.54 24.02 18.73 104.07 27.06 18.07 103.86 26.81 17.84 102.67 25.95 18.15 104.90 25.42 16.74 105.19 2 0 15.25-999 ?-999 ?-999 ? O ACY B1002 mALA^B 82 28.29 18.26 104.31 28.34 18.44 105.30 30.70 17.99 104.29 30.64 18.07 105.52 29.46 18.20 103.44 29.59 19.50 102.65 2 0 17.82-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 83 31.83 17.71 103.64 31.75 17.65 102.65 33.44 18.81 105.07 33.04 19.89 104.64 33.06 17.51 104.38-999.99-999.99-999.99 1 0 18.90-999 ?-999 ?-999 ? O ACY B1002 mILE^B 84 34.22 18.72 106.15 34.49 17.79 106.40 35.38 20.91 106.01 35.44 22.10 106.33 34.62 19.91 106.89 35.48 19.57 108.13 3 0 19.59-999 ?-999 ?-999 ? O ACY B1002 mARG^B 85 35.97 20.44 104.92 35.86 19.45 104.77 35.95 21.51 102.70 36.55 21.81 101.67 36.69 21.33 104.02 38.11 20.81 103.77 2 0 23.22-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 86 34.63 21.34 102.75 34.27 21.08 103.65 33.73 20.34 100.62 33.08 20.43 99.57 33.80 21.51 101.57-999.99-999.99-999.99 1 0 23.00-999 ?-999 ?-999 ? O ACY B1002 mGLU^B 87 34.38 19.23 100.97 34.85 19.29 101.84 32.97 17.49 99.96 32.12 17.64 100.85 34.37 18.05 100.11 35.28 16.96 100.68 2 0 22.87-999 ?-999 ?-999 ? O ACY B1002 mASP^B 88 32.72 16.85 98.82 33.47 16.83 98.17 31.33 15.14 99.65 32.31 14.45 99.93 31.42 16.23 98.59 31.36 15.63 97.19 2 0 21.90-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 89 30.16 14.99 100.25 29.44 15.60 99.91 30.42 12.59 101.01 30.72 11.82 101.93 29.96 14.02 101.32 28.49 13.99 101.73 3 0 18.35-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 90 30.45 12.23 99.73 30.19 12.93 99.08 32.24 10.80 98.75 32.59 9.84 98.06 30.86 10.87 99.38 29.79 10.25 98.47 3 0 20.05-999 ?-999 ?-999 ? O ACY B1002 mASP^B 91 33.04 11.84 99.00 32.61 12.55 99.56 35.18 10.80 99.21 35.05 10.62 100.42 34.40 11.91 98.51 35.00 13.28 98.86 2 0 22.78-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 92 35.98 10.03 98.46 36.00 10.27 97.49 37.83 9.38 100.06 38.40 8.55 100.76 36.76 8.94 99.05 37.35 8.25 97.83 3 0 23.51-999 ?-999 ?-999 ? OXT ACY B1002 mSER^B 93 38.08 10.68 100.14 37.55 11.25 99.52 38.50 11.31 102.47 39.24 11.49 103.45 39.08 11.19 101.07 39.60 12.56 100.61 2 0 23.72-999 ?-999 ?-999 ? OXT ACY B1002 mLEU^B 94 37.18 11.19 102.58 36.71 11.04 101.71 36.43 9.90 104.52 36.37 8.87 103.84 36.51 11.27 103.87 35.09 11.83 103.69 3 0 19.97-999 ?-999 ?-999 ? OXT ACY B1002 mARG^B 95 36.42 9.89 105.85 36.46 10.80 106.26 35.06 7.88 106.32 34.02 8.47 106.03 36.34 8.65 106.62 36.38 8.96 108.12 2 0 17.82-999 ?-999 ?-999 ? OXT ACY B1002 mLYS^B 96 35.15 6.56 106.38 36.06 6.21 106.61 33.00 5.88 107.27 33.38 6.02 108.43 34.00 5.70 106.13 34.43 4.23 106.05 2 0 16.59-999 ?-999 ?-999 ? OXT ACY B1002 mARG^B 97 31.71 5.87 106.93 31.54 5.75 105.95 29.79 4.78 107.98 29.60 4.11 106.97 30.66 6.03 107.93 29.83 7.28 107.61 2 0 12.98-999 ?-999 ?-999 ? OXT ACY B1002 mTHR^B 98 29.26 4.48 109.16 29.46 5.13 109.89 27.15 3.50 110.15 26.61 2.56 110.72 28.44 3.28 109.35 29.24 2.20 110.07 2 0 11.45-999 ?-999 ?-999 ? OXT ACY B1002 mGLY^B 99 26.66 4.74 110.19 27.19 5.42 109.69 25.63 5.28 112.41 24.64 5.44 113.13 25.44 5.01 110.92-999.99-999.99-999.99 1 0 8.09-999 ?-999 ?-999 ? OXT ACY B1002 mTHR^B 100 26.87 5.31 112.88 27.58 5.14 112.19 27.24 7.08 114.49 28.07 7.75 113.88 27.14 5.57 114.29 28.44 4.88 114.74 2 0 6.48-999 ?-999 ?-999 ? OXT ACY B1002 mTYR^B 101 26.39 7.61 115.36 25.83 6.93 115.84 27.58 9.90 115.65 27.63 10.95 115.02 26.31 9.04 115.60 25.46 9.31 116.85 3 0 -4.53-999 ?-999 ?-999 ? OXT ACY B1002s mPRO^B 102 28.60 9.48 116.41 28.46 8.62 116.90 30.51 10.54 115.14 31.26 11.51 114.99 29.83 10.28 116.48 30.71 9.47 117.43 3 0 7.86-999 ?-999 ?-999 ? OXT ACY B1002 mGLU^B 103 30.27 9.66 114.16 29.66 8.91 114.42 30.21 10.99 112.12 30.77 11.55 111.18 30.86 9.81 112.83 30.61 8.56 111.99 2 0 9.90-999 ?-999 ?-999 ? OXT ACY B1002 mTYR^B 104 29.03 11.38 112.59 28.70 10.86 113.38 28.44 13.81 112.72 28.41 14.87 112.10 28.29 12.48 111.99 26.81 12.09 111.88 3 0 9.13-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 105 28.61 13.77 114.04 28.62 12.85 114.45 30.19 15.27 115.24 30.54 16.40 115.58 28.76 15.01 114.78 27.79 15.06 115.98 3 0 9.51-999 ?-999 ?-999 ? O ACY B1002 mSER^B 106 31.03 14.24 115.22 30.63 13.38 114.90 33.39 13.69 114.71 34.38 13.11 115.15 32.41 14.40 115.64 32.58 13.87 117.07 2 0 11.95-999 ?-999 ?-999 ? OXT ACY B1002 mGLY^B 107 33.10 13.75 113.41 32.27 14.25 113.18 34.60 14.16 111.52 35.12 15.16 112.01 33.96 13.12 112.42-999.99-999.99-999.99 1 0 13.62-999 ?-999 ?-999 ? OXT ACY B1002 mASP^B 108 34.56 13.93 110.21 34.11 13.09 109.94 34.14 15.59 108.38 34.49 16.04 107.29 35.15 14.89 109.29 36.24 14.22 108.45 2 0 16.64-999 ?-999 ?-999 ? OXT ACY B1002 mILE^B 109 32.89 15.69 108.82 32.73 15.26 109.71 31.16 17.41 108.91 31.24 17.36 110.14 31.86 16.37 108.04 30.77 15.40 107.51 3 0 15.38-999 ?-999 ?-999 ? O ACY B1002 mASN^B 110 30.48 18.35 108.26 30.56 18.30 107.27 28.27 19.13 108.47 28.07 18.59 107.38 29.69 19.35 108.97 30.11 20.78 108.59 2 0 15.00-999 ?-999 ?-999 ? O ACY B1002 mALA^B 111 27.29 19.54 109.27 27.59 19.94 110.13 24.96 19.92 109.97 25.34 20.02 111.14 25.89 19.41 108.89 25.56 17.94 108.58 2 0 13.24-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 112 23.75 20.27 109.56 23.61 20.21 108.57 21.86 19.45 110.61 21.72 18.69 109.64 22.73 20.70 110.49 21.91 21.86 109.91 3 0 12.53-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 113 21.33 19.19 111.79 21.57 19.83 112.53 19.31 18.33 112.86 19.48 18.84 113.97 20.47 18.02 111.94 21.25 16.77 112.40 3 0 9.36-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 114 18.12 18.06 112.35 18.16 17.66 111.43 16.28 17.00 113.53 15.94 16.14 112.72 16.87 18.31 113.04 15.89 18.98 112.09 3 0 9.95-999 ?-999 ?-999 ? O ACY B1002 mSER^B 115 16.16 16.87 114.85 16.48 17.65 115.37 14.12 15.87 115.76 13.74 16.91 116.31 15.59 15.66 115.45 16.33 15.32 116.74 2 0 7.88-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 116 13.29 14.89 115.41 13.74 14.13 114.94 11.38 13.53 116.02 12.06 12.55 115.69 11.86 14.94 115.69 11.08 15.54 114.51 3 0 10.37-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 117 10.23 13.43 116.67 9.75 14.30 116.78 10.84 11.52 117.97 11.28 10.40 117.70 9.71 12.15 117.15 9.30 11.18 116.04 3 0 11.41-999 ?-999 ?-999 ? O ACY B1002 mARG^B 118 11.32 12.27 118.96 10.89 13.17 119.04 11.73 10.96 120.93 11.37 11.47 122.00 12.39 11.80 119.84 13.12 13.00 120.47 2 0 9.24-999 ?-999 ?-999 ? O ACY B1002 mARG^B 119 11.57 9.66 120.65 11.94 9.39 119.77 11.72 7.47 121.85 11.13 6.41 122.09 10.91 8.75 121.59 9.53 8.38 121.04 2 0 10.90-999 ?-999 ?-999 ? CH3 ACY B1002 mLYS^B 120 13.04 7.57 121.81 13.38 8.49 121.62 14.13 6.06 123.49 14.10 4.89 123.87 13.91 6.41 122.02 15.27 6.65 121.34 2 0 8.87-999 ?-999 ?-999 ? CH3 ACY B1002 mTYR^B 121 14.33 7.09 124.32 14.31 7.98 123.88 13.42 7.40 126.61 12.67 8.28 126.19 14.56 6.87 125.75 15.88 7.54 126.16 3 0 10.09-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^B 122 13.31 6.86 127.82 13.99 6.16 128.02 12.26 8.77 128.99 11.20 9.39 129.04 12.26 7.26 128.75 12.43 6.51 130.07 2 0 13.62-999 ?-999 ?-999 ? CH3 ACY B1002 mGLU^B 123 13.44 9.35 129.15 14.23 8.74 129.09 12.99 11.60 128.21 12.38 12.66 128.40 13.53 10.79 129.38 14.98 11.21 129.66 2 0 13.01-999 ?-999 ?-999 ? CH3 ACY B1002 mGLU^B 124 13.21 11.11 126.99 13.73 10.26 126.96 11.20 11.69 125.72 10.51 12.66 125.40 12.72 11.81 125.80 13.36 11.23 124.53 2 0 11.15-999 ?-999 ?-999 ? CH3 ACY B1002 mARG^B 125 10.68 10.50 126.03 11.35 9.80 126.29 8.47 11.06 127.06 7.27 11.27 126.92 9.24 10.28 125.98 8.92 8.79 126.09 2 0 14.02-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^B 126 9.17 11.49 128.10 10.15 11.28 128.06 8.33 13.72 128.94 7.59 14.39 129.67 8.55 12.23 129.21 9.39 12.05 130.49 2 0 16.55-999 ?-999 ?-999 ? CH3 ACY B1002 mPHE^B 127 8.99 14.24 127.91 9.58 13.59 127.44 9.15 15.67 126.03 10.30 15.66 125.60 8.86 15.65 127.53 9.88 16.50 128.30 3 0 16.16-999 ?-999 ?-999 ? CH3 ACY B1002 mARG^B 128 8.07 15.70 125.25 7.22 15.77 125.77 8.61 16.89 123.08 7.89 17.88 122.99 8.11 15.64 123.79 6.71 15.27 123.27 2 0 15.21-999 ?-999 ?-999 ? CH3 ACY B1002 mTHR^B 129 9.83 16.84 122.54 10.29 15.95 122.66 11.17 17.62 120.56 11.44 16.45 120.28 10.44 17.98 121.86 11.48 18.69 122.75 2 0 13.86-999 ?-999 ?-999 ? CH3 ACY B1002 mCYH^B 130 11.47 18.65 119.78 11.11 19.52 120.13 13.40 19.48 118.79 13.26 20.45 119.54 12.23 18.55 118.53 11.46 19.10 117.33 2 0 12.30-999 ?-999 ?-999 ? O ACY B1002 mASN^B 131 14.54 19.23 118.17 14.57 18.40 117.61 16.51 20.21 117.12 16.54 19.29 116.31 15.65 20.14 118.36 16.50 19.75 119.59 2 0 11.52-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 132 17.20 21.34 116.97 17.05 22.01 117.70 19.49 21.69 116.37 19.74 22.39 117.35 18.08 21.57 115.84 17.69 22.86 115.12 3 0 11.93-999 ?-999 ?-999 ? O ACY B1002 mARG^B 133 20.42 20.98 115.73 20.09 20.43 114.97 22.73 21.32 114.95 22.36 21.10 113.79 21.82 21.04 116.14 22.23 19.73 116.82 2 0 11.08-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 134 23.93 21.80 115.26 24.08 21.94 116.24 26.20 21.33 114.54 26.71 21.38 115.66 24.92 22.11 114.23 25.24 23.61 114.22 2 0 12.99-999 ?-999 ?-999 ? O ACY B1002 mSER^B 135 26.71 20.61 113.54 26.17 20.65 112.70 28.93 20.27 112.60 28.50 20.88 111.61 27.95 19.84 113.69 27.67 18.34 113.58 2 0 12.47-999 ?-999 ?-999 ? O ACY B1002 mARG^B 136 30.22 19.99 112.76 30.78 20.31 112.00 30.53 20.01 115.24 30.50 21.24 115.28 30.79 19.29 113.92 32.31 19.15 113.78 2 0 13.84-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 137 30.38 19.26 116.32 30.42 18.27 116.17 28.88 19.52 118.31 28.77 19.68 119.53 30.16 19.89 117.61-999.99-999.99-999.99 1 0 13.23-999 ?-999 ?-999 ? CH3 ACY B1002 mPHE^B 138 27.89 19.03 117.56 28.09 18.96 116.59 26.05 19.81 118.99 25.41 19.60 120.02 26.62 18.63 118.17 26.88 17.42 119.08 3 0 10.07-999 ?-999 ?-999 ? CH3 ACY B1002 mHIS^B 139 26.27 21.03 118.50 26.78 21.03 117.64 24.30 22.45 119.09 23.74 22.43 118.00 25.81 22.24 119.18 26.52 23.47 118.60 3 0 12.96-999 ?-999 ?-999 ? CH3 ACY B1002 mLEU^B 140 23.66 22.68 120.24 24.24 22.67 121.05 21.91 24.31 119.75 22.32 25.31 120.34 22.22 22.91 120.27 21.69 22.76 121.70 3 0 12.95-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^B 141 21.18 24.38 118.64 20.90 23.49 118.27 19.46 26.16 118.50 19.27 27.35 118.76 20.83 25.66 118.04 20.85 25.54 116.52 2 0 15.67-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^B 142 18.50 25.25 118.59 18.78 24.32 118.36 16.34 24.36 119.33 16.72 23.25 118.95 17.15 25.60 119.00 16.45 26.38 117.89 2 0 16.15-999 ?-999 ?-999 ? CH3 ACY B1002 mMETB 143 15.24 24.54 120.04 15.06 25.49 120.30 12.95 23.90 120.53 12.71 25.09 120.68 14.39 23.42 120.39 14.86 22.76 121.69 2 0 15.18-999 ?-999 ?-999 ? CH3 ACY B1002 mGLY^B 144 12.01 22.96 120.46 12.35 22.03 120.32 9.80 22.05 120.85 10.26 20.94 120.59 10.61 23.30 120.59-999.99-999.99-999.99 1 0 17.19-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^B 145 8.59 22.22 121.37 8.33 23.18 121.55 7.38 20.36 120.36 7.33 20.97 119.29 7.73 21.08 121.66 6.47 21.54 122.37 2 0 17.80-999 ?-999 ?-999 ? CH3 ACY B1002 mASP^B 146 7.13 19.06 120.47 7.19 18.72 121.40 5.33 17.76 119.39 4.94 17.00 120.29 6.79 18.22 119.32 7.74 17.01 119.31 2 0 16.53-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 147 4.50 18.22 118.44 4.94 18.82 117.77 2.78 16.46 117.88 1.63 16.02 117.95 3.08 17.87 118.38 2.50 18.93 117.45 3 0 19.25-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^B 148 3.79 15.77 117.36 4.66 16.24 117.36 3.15 13.46 117.97 3.77 13.41 119.03 3.58 14.41 116.85 4.86 13.89 116.18 3 0 17.89-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 149 2.06 12.70 117.76 1.63 12.83 116.86 2.31 10.46 118.73 3.18 10.26 117.89 1.56 11.77 118.78 0.11 11.58 118.36 3 0 19.54-999 ?-999 ?-999 ? O ACY B1002 mSER^B 150 1.97 9.56 119.65 1.30 9.87 120.32 1.80 7.56 118.48 0.73 8.03 118.10 2.56 8.23 119.64 2.30 7.52 120.97 2 0 18.67-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 151 2.34 6.47 117.91 3.21 6.18 118.30 0.20 5.43 116.96 -0.59 5.53 116.01 1.67 5.79 116.79 2.54 4.56 116.58 3 0 19.71-999 ?-999 ?-999 ? O ACY B1002 mASP^B 152 -0.18 5.01 118.16 0.55 4.99 118.84 -2.59 5.74 118.19 -3.76 5.46 117.92 -1.56 4.63 118.44 -1.68 4.11 119.88 2 0 22.05-999 ?-999 ?-999 ? O3 GOL D1006 mASP^B 153 -2.16 7.00 118.26 -1.18 7.09 118.47 -2.79 8.88 116.75 -3.41 9.91 116.48 -3.05 8.14 118.06 -2.91 9.16 119.20 2 0 19.27-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^B 154 -1.87 8.38 115.94 -1.45 7.53 116.26 -2.59 9.05 113.61 -3.31 8.07 113.43 -1.52 9.05 114.69 -0.24 8.44 114.12 2 0 21.02-999 ?-999 ?-999 ? CH3 ACY D1004 mASP^B 155 -2.69 10.19 112.92 -2.08 10.90 113.26 -2.61 10.86 110.73 -2.53 12.05 110.42 -3.59 10.37 111.79 -4.65 11.43 112.07 2 0 20.66-999 ?-999 ?-999 ? CH3 ACY D1004 mSER^B 156 -1.82 9.91 110.21 -2.02 9.00 110.56 -1.24 10.28 107.79 -2.29 9.76 107.42 -0.78 10.19 109.24 0.31 9.13 109.36 2 0 22.97-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 157 -0.42 10.91 106.93 -0.78 10.93 106.00 0.82 12.94 107.82 -0.24 13.57 107.83 0.87 11.50 107.29 1.67 11.39 106.00 3 0 22.23-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 158 1.98 13.43 108.26 2.73 12.77 108.21 3.05 15.51 107.80 4.03 14.94 107.32 2.12 14.79 108.77 2.73 14.77 110.18 3 0 20.98-999 ?-999 ?-999 ? O ACY B1002 mARG^B 159 2.72 16.77 107.51 1.91 17.10 107.99 4.66 18.29 107.22 4.46 19.23 108.00 3.49 17.57 106.56 2.58 18.59 105.89 2 0 21.57-999 ?-999 ?-999 ? O ACY B1002 mMETB 160 5.88 17.85 106.90 5.88 17.09 106.25 7.62 19.49 106.50 7.68 19.25 105.30 7.08 18.44 107.47 8.14 17.35 107.68 2 0 18.68-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 161 8.01 20.65 107.03 7.92 20.70 108.03 9.71 22.41 106.86 9.60 22.92 107.97 8.52 21.73 106.19 7.42 22.75 105.92 2 0 20.07-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 162 10.84 22.44 106.15 10.75 22.02 105.25 12.62 24.09 105.71 12.75 23.85 104.51 12.07 23.03 106.66 13.10 21.92 106.86 3 0 18.71-999 ?-999 ?-999 ? O ACY B1002 mILE^B 163 12.94 25.26 106.25 12.77 25.33 107.23 14.96 26.56 105.81 15.31 26.63 106.99 13.50 26.35 105.44 12.74 27.68 105.69 3 0 21.22-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 164 15.82 26.63 104.80 15.40 26.54 103.90 17.72 27.96 104.10 17.74 27.81 102.88 17.25 26.83 105.01 18.03 25.55 104.70 2 0 20.85-999 ?-999 ?-999 ? O ACY B1002 mASP^B 165 18.10 29.08 104.70 18.03 29.07 105.69 19.72 30.88 104.69 19.50 31.70 105.58 18.57 30.23 103.93 17.42 31.23 103.73 2 0 24.07-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 166 20.93 30.49 104.32 20.95 29.83 103.57 22.00 30.69 106.47 21.75 29.55 106.85 22.12 30.99 104.98 22.28 32.50 104.72 2 0 24.10-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 167 22.15 31.70 107.32 22.32 32.59 106.91 20.68 31.08 109.25 20.53 30.53 110.34 22.06 31.44 108.75-999.99-999.99-999.99 1 0 22.91-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 168 19.66 31.36 108.45 19.92 31.74 107.57 17.71 29.71 108.66 17.88 29.10 107.60 18.27 31.11 108.85 17.37 32.10 108.12 3 0 22.69-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 169 17.03 29.21 109.69 17.00 29.82 110.48 15.03 28.01 110.34 14.91 28.59 111.42 16.38 27.90 109.64 17.21 26.80 110.36 3 0 19.78-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 170 14.00 27.45 109.71 14.24 27.04 108.83 12.08 26.08 110.03 12.28 25.49 108.96 12.66 27.47 110.27 11.79 28.53 109.59 3 0 20.37-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 171 11.39 25.54 111.03 11.31 26.13 111.84 9.35 24.24 111.40 9.04 24.85 112.42 10.80 24.21 110.93 11.59 23.22 111.80 3 0 18.38-999 ?-999 ?-999 ? O ACY B1002 mSER^B 172 8.48 23.58 110.65 8.87 23.14 109.84 6.50 22.14 110.67 7.07 21.40 109.86 7.07 23.51 111.01 6.28 24.58 110.25 2 0 20.18-999 ?-999 ?-999 ? O ACY B1002 mILE^B 173 5.40 21.79 111.32 5.08 22.48 111.97 3.23 20.87 110.93 2.64 21.51 111.81 4.71 20.52 111.09 4.88 19.55 112.30 3 0 20.13-999 ?-999 ?-999 ? O ACY B1002 mASN^B 174 2.65 20.47 109.80 3.24 19.95 109.19 1.02 22.28 109.56 -0.05 22.74 109.94 1.24 20.77 109.51 0.31 20.08 110.53 2 0 22.06-999 ?-999 ?-999 ? CH3 ACY D1004 mGLY^B 175 2.04 23.04 109.18 2.87 22.54 108.91 2.20 25.17 110.51 2.29 26.40 110.57 1.93 24.48 109.18-999.99-999.99-999.99 1 0 22.88-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^B 176 2.32 24.39 111.58 2.23 23.41 111.39 4.08 25.14 113.15 4.85 24.18 113.11 2.58 24.95 112.90 2.01 24.04 113.99 3 0 21.11-999 ?-999 ?-999 ? CH3 ACY D1004 mPRO^B 177 4.51 26.39 113.40 3.80 27.09 113.41 6.39 25.84 114.86 5.71 25.83 115.89 5.93 26.64 113.65 5.97 28.14 113.93 3 0 22.60-999 ?-999 ?-999 ? O ACY B1002 mILE^B 178 7.52 25.16 114.73 7.96 25.25 113.84 9.29 25.02 116.43 9.41 25.11 117.65 8.06 24.35 115.82 8.44 22.93 115.33 3 0 19.28-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 179 10.21 25.48 115.58 9.99 25.31 114.62 11.99 27.04 114.94 11.68 26.86 113.76 11.41 26.16 116.04 12.46 25.16 116.54 3 0 18.75-999 ?-999 ?-999 ? O ACY B1002 mGLU^B 180 12.81 28.00 115.34 12.97 28.03 116.33 14.82 29.23 114.90 15.09 29.16 116.10 13.41 28.94 114.40 12.59 30.23 114.37 2 0 20.50-999 ?-999 ?-999 ? O ACY B1002 mTRP^B 181 15.72 29.56 113.97 15.37 29.60 113.04 17.81 30.72 113.34 17.51 30.70 112.14 17.10 29.82 114.34 17.85 28.50 114.45 3 0 20.32-999 ?-999 ?-999 ? O ACY B1002 mMETB 182 18.74 31.53 113.84 18.84 31.47 114.84 20.97 32.31 113.45 21.34 32.82 114.51 19.52 32.42 113.00 19.04 33.87 113.11 2 0 22.76-999 ?-999 ?-999 ? O ACY B1002 mASP^B 183 21.77 31.61 112.66 21.31 31.24 111.85 23.94 32.70 112.59 23.94 33.12 111.43 23.19 31.41 112.93 23.69 30.26 112.06 2 0 21.85-999 ?-999 ?-999 ? O ACY B1002 mASP^B 184 24.56 33.32 113.58 24.48 32.88 114.48 26.64 34.31 112.67 27.34 35.25 112.26 25.30 34.56 113.35 25.52 35.33 114.66 2 0 25.17-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 185 27.01 33.04 112.56 26.37 32.38 112.95 29.53 33.00 112.68 30.62 32.95 112.11 28.26 32.66 111.92-999.99-999.99-999.99 1 0 24.30-999 ?-999 ?-999 ? O ACY B1002 mSER^B 186 29.40 33.33 113.96 28.46 33.32 114.30 30.45 33.08 116.18 31.09 33.56 117.11 30.56 33.67 114.78 30.70 35.19 114.87 2 0 25.62-999 ?-999 ?-999 ? O ACY B1002 mTHR^B 187 29.63 32.05 116.31 29.17 31.78 115.47 29.94 29.95 117.50 30.68 29.48 118.36 29.43 31.38 117.59 27.94 31.35 117.97 2 0 22.83-999 ?-999 ?-999 ? CH3 ACY B1002 mTYR^B 188 29.52 29.26 116.44 28.91 29.77 115.84 30.44 27.74 114.79 30.04 26.83 114.05 29.91 27.88 116.21 28.71 26.94 116.39 3 0 19.95-999 ?-999 ?-999 ? CH3 ACY B1002 mGLY^B 189 31.32 28.65 114.40 31.54 29.34 115.09 31.05 29.22 111.99 29.92 29.65 112.23 31.91 28.61 113.08-999.99-999.99-999.99 1 0 21.91-999 ?-999 ?-999 ? O ACY B1002 mPRO^B 190 31.57 29.27 110.75 32.49 28.89 110.69 29.52 29.18 109.35 29.31 28.02 109.69 30.87 29.84 109.60 31.85 29.58 108.45 3 0 23.31-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 191 28.60 29.94 108.77 28.90 30.87 108.57 27.41 28.32 107.41 28.20 28.45 106.48 27.27 29.42 108.46 26.37 30.55 107.91 3 0 22.05-999 ?-999 ?-999 ? O ACY B1002 mLEU^B 192 26.65 27.24 107.56 26.06 27.24 108.37 25.79 26.55 105.43 24.79 27.24 105.62 26.70 26.15 106.58 26.24 24.84 107.22 3 0 19.94-999 ?-999 ?-999 ? O ACY B1002 mTHR^B 193 26.13 26.11 104.22 26.94 25.52 104.19 24.70 25.35 102.29 23.55 24.98 102.56 25.34 26.49 103.06 26.21 27.33 102.09 2 0 21.89-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 194 25.43 24.79 101.34 26.35 25.18 101.24 25.34 22.33 101.06 26.18 22.24 101.96 24.93 23.69 100.52 25.43 23.84 99.08 2 0 21.62-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 195 24.76 21.27 100.52 24.09 21.46 99.80 24.04 18.90 100.74 23.01 19.17 100.12 25.11 19.94 100.98-999.99-999.99-999.99 1 0 19.12-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 196 24.29 17.70 101.24 25.16 17.63 101.73 22.31 16.58 102.19 22.50 17.19 103.25 23.36 16.59 101.09 24.10 15.25 101.15 2 0 17.18-999 ?-999 ?-999 ? O ACY B1002 mILE^B 197 21.22 15.88 101.93 21.21 15.47 101.02 20.06 14.23 103.19 20.11 13.41 102.27 20.14 15.73 102.90 18.80 16.23 102.34 3 0 15.02-999 ?-999 ?-999 ? O ACY B1002 mGLY^B 198 19.93 13.87 104.46 19.89 14.62 105.12 18.80 12.18 105.87 18.49 13.03 106.69 19.85 12.46 104.82-999.99-999.99-999.99 1 0 12.25-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 199 18.26 10.96 105.84 18.62 10.37 105.11 17.82 9.57 107.79 18.25 8.47 107.43 17.24 10.54 106.79 16.08 9.88 106.05 3 0 10.66-999 ?-999 ?-999 ? O ACY B1002 mARG^B 200 17.85 9.96 109.07 17.49 10.88 109.23 17.28 8.56 111.01 16.28 9.22 111.25 18.38 9.09 110.11 19.42 9.82 110.97 2 0 -7.20-999 ?-999 ?-999 ? O ACY B1002s mGLN^B 201 17.49 7.35 111.52 18.33 6.90 111.19 17.37 5.99 113.50 18.40 5.40 113.18 16.57 6.74 112.46 15.63 5.76 111.76 2 0 6.95-999 ?-999 ?-999 ? O ACY B1002 mMETB 202 16.90 6.03 114.74 16.10 6.62 114.87 16.61 4.03 115.94 15.40 4.18 116.08 17.53 5.25 115.80 17.56 6.02 117.12 2 0 -5.93-999 ?-999 ?-999 ? O ACY B1002s mALA^B 203 17.19 2.84 115.87 18.17 2.86 115.71 15.74 1.61 117.38 16.26 2.21 118.33 16.41 1.61 116.01 17.33 0.39 115.88 2 0 9.08-999 ?-999 ?-999 ? OXT ACY B1002 mPRO^B 204 14.61 0.90 117.53 14.26 0.99 118.46 12.78 0.85 115.79 11.74 0.28 115.46 13.89 0.10 116.53 13.33 -1.03 117.36 3 0 11.81-999 ?-999 ?-999 ? OXT ACY B1002 mMETB 205 13.01 2.13 115.53 13.90 2.46 115.84 11.49 2.38 113.54 12.22 1.74 112.78 12.03 2.97 114.84 12.67 4.33 114.52 2 0 11.50-999 ?-999 ?-999 ? O ACY B1002 mLYS^B 206 10.20 2.58 113.29 9.72 3.06 114.02 8.74 3.34 111.58 7.84 3.79 112.28 9.57 2.15 112.05 8.68 0.92 112.27 2 0 14.60-999 ?-999 ?-999 ? O ACY B1002 mALA^B 207 9.06 3.86 110.40 9.81 3.39 109.93 8.20 4.94 108.36 8.92 4.20 107.69 8.34 5.01 109.87 9.08 6.30 110.26 2 0 15.19-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 208 7.25 5.72 107.85 6.75 6.25 108.53 7.17 7.22 105.95 6.72 8.16 106.61 6.98 5.78 106.42 5.54 5.34 106.11 3 0 17.87-999 ?-999 ?-999 ? O ACY B1002 mTYR^B 209 7.84 7.38 104.81 8.14 6.53 104.39 7.60 8.73 102.79 7.67 7.73 102.08 8.10 8.69 104.23 9.61 8.99 104.23 3 0 17.98-999 ?-999 ?-999 ? O ACY B1002 mARG^B 210 7.11 9.88 102.35 7.10 10.61 103.03 6.72 11.48 100.53 6.81 12.39 101.35 6.63 10.02 100.98 5.18 9.55 100.86 2 0 21.30-999 ?-999 ?-999 ? O ACY B1002 mASP^B 211 6.72 11.68 99.22 6.70 10.84 98.67 7.83 13.94 99.20 7.52 14.99 99.76 6.74 13.02 98.64 5.37 13.66 98.83 2 0 23.21-999 ?-999 ?-999 ? O ACY B1002 mPHE^B 212 9.09 13.54 99.04 9.18 12.66 98.57 10.61 15.32 98.40 11.05 14.91 97.33 10.22 14.33 99.50 11.39 13.40 99.83 3 0 20.77-999 ?-999 ?-999 ? O ACY B1002 mALA^B 213 10.46 16.61 98.67 10.12 16.81 99.59 11.63 18.78 98.18 11.64 19.09 99.37 10.77 17.62 97.67 9.48 18.17 97.08 2 0 22.93-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 214 12.34 19.41 97.25 12.24 19.04 96.33 12.89 21.66 96.56 13.03 21.46 95.35 13.18 20.55 97.57 14.68 20.20 97.48 3 0 23.24-999 ?-999 ?-999 ? O ACY B1002 mHIS^B 215 12.47 22.81 97.07 12.38 22.81 98.06 13.12 25.11 96.57 13.67 25.15 97.68 12.17 23.97 96.23 10.74 24.48 96.47 3 0 26.33-999 ?-999 ?-999 ? O ACY B1002 mGLN^B 216 13.31 26.03 95.64 12.83 25.86 94.77 13.36 28.03 96.90 12.14 28.15 96.79 14.15 27.19 95.90 14.38 28.01 94.63 2 0 27.86-999 ?-999 ?-999 ? O ACY B1002 mALA^B 217 14.05 28.61 97.87 15.03 28.42 97.86 13.43 30.89 98.38 14.50 31.48 98.26 13.40 29.44 98.86 14.11 29.32 100.20 2 0 27.48-999 ?-999 ?-999 ? O ACY B1002 mVAL^B 218 12.27 31.45 98.08 11.47 30.86 98.21 11.54 33.68 98.69 10.38 33.48 99.03 12.20 32.83 97.61 11.37 32.94 96.32 3 0 31.04-999 ?-999 ?-999 ? O ACY B1002 mARG^B 219 12.29 34.63 99.25 13.22 34.69 98.89 10.73 36.47 99.74 10.96 37.09 98.70 11.75 35.48 100.30 12.88 36.22 101.01 2 0 31.68-999 ?-999 ?-999 ? O ACY B1002 mARG^B 220 9.61 36.60 100.43 9.56 36.03 101.25 8.84 38.95 100.45 9.74 39.13 101.30 8.55 37.52 100.01 7.21 37.07 100.59 2 0 33.60-999 ?-999 ?-999 ? O ACY C1003 mALA^C 0 -4.84 52.87 99.49 -4.10 53.51 99.31 -7.09 52.58 100.51 -6.86 53.42 101.38 -5.95 51.90 99.76 -5.42 50.72 100.57 2 0 31.30-999 ?-999 ?-999 ? O ACY C1003 mMETC 1 -8.31 52.21 100.17 -8.35 51.51 99.45 -9.94 51.94 102.01 -10.80 52.38 102.77 -9.49 52.77 100.81 -10.64 52.86 99.80 2 0 30.86-999 ?-999 ?-999 ? O ACY C1003 mTYR^C 2 -9.36 50.76 102.18 -8.65 50.55 101.50 -8.58 49.21 104.02 -7.49 49.07 103.49 -9.74 49.86 103.28 -10.64 48.74 102.75 3 0 29.53-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 3 -8.86 48.79 105.26 -9.79 49.01 105.56 -8.72 47.18 106.99 -9.88 47.49 107.27 -7.89 48.09 106.09 -7.05 49.06 106.92 2 0 30.50-999 ?-999 ?-999 ? O ACY C1003 mGLU^C 4 -8.15 46.07 107.44 -7.20 45.95 107.14 -9.12 45.66 109.68 -8.25 46.30 110.28 -8.88 45.14 108.28 -8.14 43.80 108.39 2 0 29.00-999 ?-999 ?-999 ? CH3 ACY D1004 mGLY^C 5 -10.30 45.38 110.20 -10.92 44.87 109.60 -10.75 44.55 112.42 -9.90 43.66 112.34 -10.65 45.79 111.55-999.99-999.99-999.99 1 0 27.51-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^C 6 -11.80 44.48 113.24 -12.42 45.26 113.18 -12.15 42.04 113.36 -12.75 42.01 112.28 -12.00 43.35 114.13 -13.22 43.58 115.00 2 0 24.00-999 ?-999 ?-999 ? CH3 ACY D1004 mCYH^C 7 -11.61 40.96 113.92 -11.13 41.13 114.78 -13.02 39.03 113.81 -13.12 38.67 114.99 -11.72 39.65 113.30 -10.54 38.75 113.69 2 0 21.26-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^C 8 -14.00 38.92 112.93 -13.77 39.24 112.01 -15.36 36.85 113.25 -16.14 36.24 113.99 -15.30 38.37 113.29 -16.38 38.92 112.35 3 0 20.03-999 ?-999 ?-999 ? CH3 ACY D1004 mTYR^C 9 -14.55 36.24 112.40 -13.94 36.85 111.90 -13.27 34.28 111.68 -12.67 34.91 110.81 -14.59 34.79 112.25 -15.75 34.43 111.32 3 0 17.93-999 ?-999 ?-999 ? CH3 ACY D1004 mARG^C 10 -12.83 33.13 112.18 -13.42 32.73 112.88 -11.75 30.99 111.76 -12.17 30.44 112.77 -11.60 32.51 111.71 -10.42 32.95 112.58 2 0 17.06-999 ?-999 ?-999 ? CH3 ACY D1004 mASN^C 11 -11.40 30.33 110.66 -11.07 30.90 109.92 -10.31 28.31 109.80 -10.21 28.50 108.59 -11.50 28.87 110.58 -12.80 28.47 109.89 2 0 16.11-999 ?-999 ?-999 ? CH3 ACY D1004 mPRO^C 12 -9.39 27.60 110.48 -9.58 27.50 111.46 -8.52 25.96 108.78 -7.72 25.72 107.88 -8.21 27.03 109.82 -7.40 26.48 110.99 3 0 17.06-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^C 13 -9.68 25.32 108.91 -10.23 25.63 109.69 -9.05 23.16 107.93 -8.61 22.75 106.85 -10.10 24.26 107.99 -10.34 24.84 106.59 3 0 17.57-999 ?-999 ?-999 ? CH3 ACY D1004 mARG^C 14 -8.64 22.67 109.10 -9.09 23.08 109.90 -8.18 20.25 109.57 -7.54 19.23 109.32 -7.64 21.62 109.18 -6.53 22.02 110.16 2 0 17.12-999 ?-999 ?-999 ? CH3 ACY D1004 mSER^C 15 -9.36 20.22 110.19 -9.79 21.11 110.33 -11.46 18.89 110.40 -12.11 19.91 110.20 -9.95 18.95 110.60 -9.62 18.68 112.07 2 0 15.27-999 ?-999 ?-999 ? CH3 ACY D1004 mLYS^C 16 -12.01 17.68 110.46 -11.36 16.94 110.65 -14.31 18.29 111.22 -15.41 18.69 110.86 -13.44 17.47 110.28 -13.78 15.98 110.42 2 0 15.29-999 ?-999 ?-999 ? CH3 ACY D1004 mSER^C 17 -13.81 18.55 112.43 -12.90 18.18 112.60 -14.77 20.76 112.98 -15.77 21.39 113.33 -14.59 19.31 113.40 -13.92 19.26 114.78 2 0 11.74-999 ?-999 ?-999 ? CH3 ACY D1004 mASP^C 18 -13.81 21.29 112.24 -13.06 20.67 112.02 -15.09 22.98 110.91 -15.55 24.12 110.86 -13.87 22.68 111.79 -12.60 23.07 111.03 2 0 13.08-999 ?-999 ?-999 ? CH3 ACY D1004 mVAL^C 19 -15.61 21.96 110.23 -15.15 21.09 110.37 -17.97 21.28 109.79 -18.86 21.03 108.99 -16.78 22.15 109.37 -16.44 21.85 107.89 3 0 15.61-999 ?-999 ?-999 ? CH3 ACY D1004 mLYS^C 20 -17.97 20.85 111.04 -17.19 21.16 111.59 -20.44 20.56 111.32 -21.38 19.80 111.06 -19.04 20.00 111.55 -18.86 19.75 113.05 2 0 14.15-999 ?-999 ?-999 ? CH3 ACY D1004 mASP^C 21 -20.58 21.88 111.41 -19.72 22.36 111.60 -22.08 23.18 109.86 -23.05 23.90 109.65 -21.87 22.53 111.24 -22.05 23.57 112.34 2 0 15.43-999 ?-999 ?-999 ? CH3 ACY D1004 mTRP^C 22 -21.17 22.93 108.93 -20.41 22.34 109.23 -22.34 22.69 106.83 -22.55 21.50 107.11 -21.30 23.49 107.59 -19.95 23.45 106.87 3 0 18.55-999 ?-999 ?-999 ? CH3 ACY D1004 mARG^C 23 -22.99 23.32 105.86 -22.71 24.27 105.70 -23.70 22.39 103.64 -23.52 23.32 102.86 -24.04 22.65 105.11 -25.34 23.45 105.22 2 0 17.33-999 ?-999 ?-999 ? O ACY C1003 mMETC 24 -23.63 21.11 103.30 -23.82 20.48 104.05 -24.57 20.45 101.11 -25.45 19.67 101.48 -23.31 20.66 101.95 -22.51 19.36 102.02 2 0 14.94-999 ?-999 ?-999 ? O ACY C1003 mGLU^C 25 -24.65 21.15 99.99 -23.88 21.77 99.83 -25.21 20.52 97.76 -24.63 21.29 97.00 -25.78 21.01 99.08 -26.49 22.36 98.90 2 0 12.68-999 ?-999 ?-999 ? OXT ACY C1003 mGLY^C 26 -25.35 19.22 97.50 -25.84 18.70 98.20 -23.84 17.51 96.58 -23.52 17.24 97.74 -24.81 18.64 96.29-999.99-999.99-999.99 1 0 11.25-999 ?-999 ?-999 ? OXT ACY C1003 mGLY^C 27 -23.34 16.87 95.53 -23.64 17.22 94.64 -20.98 16.01 96.01 -20.09 15.37 95.46 -22.44 15.74 95.68-999.99-999.99-999.99 1 0 12.68-999 ?-999 ?-999 ? OXT ACY C1003 mGLY^C 28 -20.73 16.93 96.93 -21.53 17.39 97.32 -18.86 16.30 98.38 -19.65 15.79 99.18 -19.36 17.23 97.29-999.99-999.99-999.99 1 0 13.18-999 ?-999 ?-999 ? OXT ACY C1003 mGLN^C 29 -17.55 16.06 98.42 -17.03 16.51 97.69 -15.78 15.90 100.09 -14.93 16.47 99.40 -16.97 15.20 99.44 -16.54 13.85 98.85 2 0 16.59-999 ?-999 ?-999 ? O ACY C1003 mILE^C 30 -15.73 15.85 101.42 -16.49 15.35 101.84 -13.62 15.44 102.59 -13.96 14.30 102.93 -14.65 16.47 102.15 -15.18 17.22 103.40 3 0 18.40-999 ?-999 ?-999 ? O ACY C1003 mSER^C 31 -12.35 15.84 102.56 -12.22 16.78 102.25 -10.19 15.79 103.63 -10.11 17.00 103.41 -11.26 14.96 102.94 -10.67 14.27 101.72 2 0 21.24-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 32 -9.35 15.15 104.45 -9.50 14.17 104.52 -6.91 15.31 105.12 -6.21 15.32 106.13 -8.32 15.89 105.16 -8.76 16.08 106.61 3 0 21.53-999 ?-999 ?-999 ? CH3 ACY D1004 mASP^C 33 -6.49 14.81 103.96 -7.16 14.84 103.22 -4.15 15.41 104.15 -4.35 16.55 103.73 -5.14 14.28 103.83 -4.89 13.77 102.41 2 0 24.29-999 ?-999 ?-999 ? CH3 ACY D1004 mASP^C 34 -3.09 15.08 104.88 -3.05 14.11 105.13 -2.64 17.18 106.11 -2.02 18.24 106.25 -2.08 16.05 105.26 -1.37 16.62 104.03 2 0 23.98-999 ?-999 ?-999 ? CH3 ACY D1004 mHIS^C 35 -3.82 16.95 106.68 -4.21 16.06 106.43 -4.84 19.25 106.93 -4.53 20.31 107.46 -4.47 17.90 107.56 -3.59 18.11 108.79 3 0 20.43-999 ?-999 ?-999 ? CH3 ACY D1004 mSER^C 36 -5.53 19.18 105.79 -5.70 18.24 105.48 -7.31 20.00 104.41 -7.49 18.87 103.95 -5.99 20.36 105.07 -4.97 20.77 103.99 2 0 21.61-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^C 37 -8.24 20.94 104.37 -7.98 21.82 104.78 -9.44 20.47 102.25 -9.05 21.37 101.51 -9.54 20.69 103.75 -10.51 21.85 104.03 3 0 20.18-999 ?-999 ?-999 ? O ACY C1003 mHIS^C 38 -9.80 19.26 101.81 -10.06 18.63 102.54 -11.24 18.76 99.96 -12.02 18.04 100.59 -9.79 18.90 100.40 -9.11 17.55 100.15 3 0 18.34-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 39 -11.62 19.44 98.88 -10.91 20.01 98.47 -12.94 18.69 96.99 -12.22 19.15 96.10 -12.98 19.33 98.37 -13.65 20.71 98.31 3 0 14.93-999 ?-999 ?-999 ? O ACY C1003 mSER^C 40 -13.72 17.62 96.82 -14.23 17.36 97.64 -15.25 16.50 95.33 -16.13 16.92 96.08 -13.80 16.91 95.56 -12.89 15.67 95.58 2 0 14.35-999 ?-999 ?-999 ? O ACY C1003 mHIS^C 41 -15.50 15.69 94.31 -14.70 15.40 93.80 -17.05 13.77 93.95 -16.16 13.04 93.50 -16.87 15.28 94.00 -17.30 15.93 92.69 3 0 13.41-999 ?-999 ?-999 ? OXT ACY C1003 mVAL^C 42 -18.21 13.31 94.40 -18.84 14.02 94.71 -18.74 11.22 93.10 -18.49 10.02 92.94 -18.52 11.88 94.45 -19.77 11.61 95.30 3 0 15.82-999 ?-999 ?-999 ? OXT ACY C1003 mGLN^C 43 -19.21 11.98 92.12 -19.37 12.94 92.36 -19.40 12.44 89.70 -19.23 13.63 89.95 -19.45 11.40 90.81 -20.80 10.69 90.81 2 0 14.83-999 ?-999 ?-999 ? OXT ACY C1003 mASP^C 44 -19.56 11.96 88.47 -19.70 10.97 88.43 -20.55 13.96 87.40 -21.74 13.73 87.65 -19.53 12.83 87.31 -19.79 12.01 86.04 2 0 13.09-999 ?-999 ?-999 ? OXT ACY C1003 mGLU^C 45 -20.06 15.18 87.22 -19.07 15.19 87.07 -21.66 16.65 88.53 -22.67 17.35 88.51 -20.89 16.38 87.23 -21.87 16.34 86.06 2 0 9.32-999 ?-999 ?-999 ? OXT ACY C1003 mALA^C 46 -21.19 16.11 89.65 -20.35 15.57 89.54 -21.46 17.63 91.57 -20.76 17.64 92.58 -21.88 16.32 90.92 -21.61 15.14 91.86 2 0 9.81-999 ?-999 ?-999 ? OXT ACY C1003 mHIS^C 47 -21.92 18.74 91.00 -22.50 18.57 90.21 -22.22 20.35 92.86 -23.20 19.71 93.23 -21.59 20.08 91.50 -22.05 21.10 90.46 3 0 6.78-999 ?-999 ?-999 ? OXT ACY C1003 mPHE^C 48 -21.66 21.30 93.60 -20.89 21.78 93.18 -21.86 22.98 95.44 -21.13 23.75 94.82 -22.17 21.59 94.93 -21.57 20.59 95.94 3 0 8.32-999 ?-999 ?-999 ? OXT ACY C1003 mVAL^C 49 -22.44 23.29 96.60 -23.06 22.59 96.94 -22.09 24.13 98.76 -23.03 23.58 99.33 -22.19 24.55 97.29 -23.33 25.57 97.14 3 0 9.11-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 50 -20.92 24.38 99.35 -20.26 24.82 98.75 -20.71 25.33 101.54 -19.83 26.18 101.43 -20.64 24.04 100.74 -19.25 23.41 100.81 3 0 12.54-999 ?-999 ?-999 ? O ACY C1003 mTRP^C 51 -21.76 25.48 102.36 -22.38 24.69 102.38 -21.47 26.77 104.58 -21.58 25.80 105.34 -21.97 26.70 103.14 -23.47 27.05 103.20 3 0 14.59-999 ?-999 ?-999 ? O ACY C1003 mCYH^C 52 -20.95 27.93 104.94 -20.87 28.60 104.19 -21.89 28.58 106.90 -22.69 29.26 106.26 -20.53 28.20 106.31 -19.56 29.39 106.36 2 0 17.79-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 53 -22.18 28.13 108.13 -21.47 27.59 108.57 -23.70 29.85 109.30 -24.83 30.26 109.53 -23.48 28.44 108.75 -23.57 27.39 109.85 3 0 19.46-999 ?-999 ?-999 ? CH3 ACY D1004 mGLU^C 54 -22.61 30.59 109.51 -21.76 30.14 109.25 -23.17 33.04 109.12 -22.77 33.11 107.96 -22.68 31.94 110.06 -21.31 32.36 110.59 2 0 19.55-999 ?-999 ?-999 ? CH3 ACY D1004 mTHR^C 55 -24.03 33.92 109.63 -24.32 33.73 110.57 -23.46 36.13 109.11 -23.19 36.46 110.26 -24.50 35.05 108.85 -25.86 35.57 109.31 2 0 22.06-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 56 -22.88 36.68 108.04 -23.18 36.31 107.17 -22.50 39.07 107.83 -23.36 39.16 106.96 -21.88 37.73 108.19 -20.67 37.43 107.30 3 0 22.38-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 57 -22.07 40.15 108.50 -21.37 39.97 109.20 -22.04 42.06 106.93 -21.16 41.48 106.30 -22.62 41.47 108.21 -22.21 42.28 109.44 3 0 24.44-999 ?-999 ?-999 ? O ACY C1003 mASP^C 58 -22.56 43.22 106.55 -23.30 43.56 107.12 -20.78 44.60 105.88 -20.53 44.61 107.09 -22.06 43.92 105.38 -23.07 44.97 104.92 2 0 23.87-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 59 -19.98 45.16 104.98 -20.29 45.09 104.03 -17.74 44.86 105.96 -17.32 44.97 107.11 -18.76 45.83 105.39-999.99-999.99-999.99 1 0 25.37-999 ?-999 ?-999 ? O ACY C1003 mILE^C 60 -17.32 43.90 105.14 -17.71 43.94 104.22 -15.26 42.64 104.56 -15.36 43.01 103.39 -16.37 42.90 105.57 -17.07 41.55 105.82 3 0 23.79-999 ?-999 ?-999 ? O ACY C1003 mILE^C 61 -14.19 42.03 105.05 -14.24 41.85 106.03 -12.95 40.14 104.42 -12.74 39.67 105.54 -13.06 41.65 104.22 -11.76 42.35 104.67 3 0 22.95-999 ?-999 ?-999 ? O ACY C1003 mVAL^C 62 -13.12 39.40 103.33 -13.28 39.94 102.50 -11.79 37.43 102.74 -11.44 37.79 101.61 -13.08 37.94 103.35 -14.27 37.37 102.54 3 0 20.12-999 ?-999 ?-999 ? O ACY C1003 mTHR^C 63 -11.08 36.59 103.48 -11.47 36.37 104.37 -9.74 34.53 103.18 -10.37 33.97 104.08 -9.82 36.03 102.99 -8.61 36.67 103.70 2 0 20.49-999 ?-999 ?-999 ? O ACY C1003 mTRP^C 64 -8.99 33.87 102.30 -8.58 34.45 101.59 -7.63 32.02 101.53 -7.25 32.73 100.59 -8.80 32.43 102.40 -10.08 31.67 102.02 3 0 19.39-999 ?-999 ?-999 ? O ACY C1003 mASP^C 65 -7.01 30.89 101.87 -7.37 30.44 102.69 -6.47 29.30 100.17 -7.25 28.45 100.62 -5.90 30.37 101.08 -4.81 29.78 101.97 2 0 20.08-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 66 -6.09 29.35 98.90 -5.42 30.07 98.71 -5.49 27.72 97.12 -4.49 28.33 96.73 -6.60 28.43 97.89 -7.47 29.24 96.91 3 0 17.42-999 ?-999 ?-999 ? O ACY C1003 mSER^C 67 -5.67 26.41 96.91 -6.51 26.05 97.30 -5.40 24.70 95.17 -6.10 23.77 95.56 -4.70 25.61 96.17 -3.88 24.74 97.13 2 0 18.26-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 68 -5.24 24.97 93.87 -4.66 25.75 93.65 -5.10 22.81 92.72 -3.90 22.84 92.43 -5.89 24.11 92.87 -5.85 24.97 91.61 3 0 16.20-999 ?-999 ?-999 ? O ACY C1003 mILE^C 69 -5.76 21.67 92.93 -6.73 21.79 93.14 -5.31 19.63 91.53 -4.36 19.10 90.94 -5.09 20.38 92.85 -5.53 19.46 94.01 3 0 17.97-999 ?-999 ?-999 ? O ACY C1003 mGLU^C 70 -6.55 19.58 91.07 -7.23 20.04 91.65 -7.98 19.58 89.03 -8.95 20.07 89.60 -6.87 18.90 89.82 -7.30 17.45 90.07 2 0 16.54-999 ?-999 ?-999 ? O ACY C1003 mGLN^C 71 -7.82 19.60 87.71 -6.95 19.19 87.41 -9.11 19.03 85.82 -8.42 18.01 85.83 -8.81 20.16 86.81 -8.25 21.37 86.07 2 0 14.29-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 72 -10.12 19.20 84.96 -10.21 18.39 84.36 -11.84 20.63 86.07 -11.94 19.79 86.97 -11.04 20.33 84.81 -11.95 19.90 83.66 3 0 12.75-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 73 -12.41 21.83 86.12 -12.25 22.41 85.32 -13.31 23.73 87.34 -12.64 24.45 86.61 -13.19 22.22 87.27-999.99-999.99-999.99 1 0 9.44-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 74 -14.18 24.20 88.22 -14.66 23.50 88.75 -14.73 25.89 89.86 -15.37 25.06 90.51 -14.39 25.63 88.40 -15.53 26.10 87.50 3 0 6.99-999 ?-999 ?-999 ? O ACY C1003 mCYH^C 75 -14.28 27.03 90.38 -13.76 27.60 89.74 -15.35 28.69 91.84 -15.26 29.54 90.95 -14.55 27.39 91.76 -13.24 27.54 92.54 2 0 7.43-999 ?-999 ?-999 ? O ACY C1003 mMETC 76 -16.12 28.83 92.90 -16.08 28.08 93.56 -17.30 30.28 94.50 -17.66 29.36 95.24 -16.95 30.01 93.04 -18.24 29.82 92.23 2 0 -6.89-999 ?-999 ?-999 ? O ACY C1003s mLEU^C 77 -17.19 31.54 94.90 -16.87 32.18 94.21 -18.81 32.72 96.29 -18.94 33.72 95.58 -17.52 31.92 96.27 -16.42 32.77 96.90 3 0 9.87-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 78 -19.77 32.26 97.08 -19.55 31.40 97.55 -20.91 33.81 98.49 -20.29 33.39 99.46 -21.04 32.96 97.23 -22.19 31.96 97.43 3 0 10.52-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 79 -21.46 35.02 98.45 -21.87 35.27 97.58 -22.66 36.81 99.66 -23.32 37.01 98.64 -21.45 35.88 99.63 -20.12 36.66 99.78 3 0 14.19-999 ?-999 ?-999 ? O ACY C1003 mALA^C 80 -22.96 37.34 100.85 -22.33 37.09 101.58 -25.36 37.44 100.57 -26.27 38.01 99.97 -24.12 38.20 101.03 -23.96 39.49 100.23 2 0 17.01-999 ?-999 ?-999 ? O ACY C1003 mALA^C 81 -25.39 36.13 100.85 -24.59 35.81 101.36 -27.62 35.17 101.47 -27.39 34.94 102.66 -26.49 35.26 100.45 -25.96 33.86 100.15 2 0 15.40-999 ?-999 ?-999 ? O ACY C1003 mALA^C 82 -28.85 35.33 100.99 -28.88 35.51 100.01 -31.29 35.13 100.97 -31.22 35.28 99.76 -30.04 35.26 101.84 -30.14 36.51 102.71 2 0 17.95-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 83 -32.42 34.87 101.61 -32.35 34.76 102.60 -34.04 36.04 100.21 -33.63 37.11 100.67 -33.67 34.74 100.87-999.99-999.99-999.99 1 0 19.12-999 ?-999 ?-999 ? O ACY C1003 mILE^C 84 -34.81 35.97 99.12 -35.07 35.04 98.86 -36.01 38.14 99.28 -36.14 39.32 98.94 -35.22 37.17 98.40 -36.05 36.83 97.15 3 0 19.89-999 ?-999 ?-999 ? O ACY C1003 mARG^C 85 -36.54 37.64 100.39 -36.37 36.66 100.53 -36.51 38.69 102.59 -37.06 39.10 103.61 -37.30 38.47 101.31 -38.65 37.84 101.62 2 0 23.49-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 86 -35.21 38.41 102.53 -34.89 38.07 101.64 -34.36 37.47 104.69 -33.87 37.63 105.81 -34.35 38.60 103.68-999.99-999.99-999.99 1 0 23.13-999 ?-999 ?-999 ? O ACY C1003 mGLU^C 87 -34.92 36.32 104.32 -35.28 36.31 103.39 -33.57 34.58 105.37 -32.73 34.71 104.47 -34.96 35.19 105.23 -35.92 34.11 104.72 2 0 23.09-999 ?-999 ?-999 ? O ACY C1003 mASP^C 88 -33.31 33.93 106.50 -34.06 33.94 107.17 -31.94 32.26 105.60 -32.94 31.64 105.23 -32.03 33.27 106.73 -32.04 32.54 108.07 2 0 22.04-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 89 -30.74 32.08 105.04 -30.01 32.62 105.44 -30.97 29.71 104.21 -31.28 28.96 103.29 -30.56 31.16 103.92 -29.10 31.18 103.46 3 0 18.43-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 90 -30.97 29.33 105.48 -30.72 30.03 106.14 -32.73 27.84 106.42 -33.05 26.88 107.12 -31.34 27.96 105.82 -30.27 27.37 106.75 3 0 20.02-999 ?-999 ?-999 ? O ACY C1003 mASP^C 91 -33.55 28.84 106.13 -33.13 29.55 105.56 -35.67 27.79 105.82 -35.70 27.80 104.59 -34.94 28.89 106.58 -35.54 30.25 106.23 2 0 22.71-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 92 -36.28 26.83 106.53 -36.20 26.94 107.52 -38.15 26.16 104.96 -38.65 25.36 104.17 -37.01 25.74 105.88 -37.49 24.89 107.06 3 0 23.18-999 ?-999 ?-999 ? OXT ACY C1003 mSER^C 93 -38.55 27.43 105.05 -38.06 27.97 105.73 -39.14 28.21 102.79 -39.95 28.37 101.87 -39.63 27.94 104.21 -40.21 29.22 104.81 2 0 23.81-999 ?-999 ?-999 ? OXT ACY C1003 mLEU^C 94 -37.83 28.26 102.62 -37.29 28.14 103.46 -37.15 27.13 100.59 -37.18 26.09 101.24 -37.23 28.48 101.30 -35.82 29.06 101.42 3 0 20.16-999 ?-999 ?-999 ? OXT ACY C1003 mARG^C 95 -37.05 27.16 99.27 -37.03 28.07 98.86 -35.69 25.15 98.79 -34.61 25.73 98.88 -36.97 25.92 98.51 -37.12 26.20 97.01 2 0 17.94-999 ?-999 ?-999 ? OXT ACY C1003 mLYS^C 96 -35.83 23.84 98.93 -36.78 23.52 98.85 -33.72 23.01 98.02 -34.13 22.94 96.86 -34.71 22.95 99.19 -35.22 21.53 99.38 2 0 16.85-999 ?-999 ?-999 ? OXT ACY C1003 mARG^C 97 -32.44 23.13 98.32 -32.24 23.15 99.31 -30.57 21.94 97.23 -30.40 21.25 98.23 -31.41 23.21 97.28 -30.52 24.43 97.53 2 0 13.20-999 ?-999 ?-999 ? OXT ACY C1003 mTHR^C 98 -30.03 21.64 96.05 -30.21 22.30 95.32 -27.92 20.62 95.12 -27.33 19.64 94.66 -29.24 20.43 95.86 -30.06 19.38 95.10 2 0 11.67-999 ?-999 ?-999 ? OXT ACY C1003 mGLY^C 99 -27.46 21.86 94.99 -28.03 22.57 95.39 -26.31 22.40 92.82 -25.28 22.55 92.15 -26.20 22.10 94.31-999.99-999.99-999.99 1 0 8.27-999 ?-999 ?-999 ? OXT ACY C1003 mTHR^C 100 -27.53 22.46 92.29 -28.27 22.29 92.94 -27.79 24.27 90.72 -28.61 24.94 91.34 -27.73 22.75 90.87 -29.02 22.11 90.34 2 0 6.57-999 ?-999 ?-999 ? OXT ACY C1003 mTYR^C 101 -26.91 24.80 89.88 -26.34 24.11 89.41 -28.03 27.10 89.63 -28.10 28.13 90.29 -26.77 26.24 89.68 -25.90 26.50 88.44 3 0 -4.59-999 ?-999 ?-999 ? OXT ACY C1003s mPRO^C 102 -29.04 26.70 88.84 -28.89 25.85 88.34 -30.97 27.77 90.10 -31.70 28.75 90.24 -30.27 27.51 88.77 -31.14 26.72 87.79 3 0 7.88-999 ?-999 ?-999 ? OXT ACY C1003 mGLU^C 103 -30.75 26.89 91.08 -30.15 26.13 90.84 -30.75 28.26 93.10 -31.34 28.84 94.01 -31.38 27.06 92.39 -31.17 25.81 93.25 2 0 10.00-999 ?-999 ?-999 ? OXT ACY C1003 mTYR^C 104 -29.55 28.63 92.66 -29.20 28.10 91.89 -28.97 31.07 92.54 -29.04 32.12 93.18 -28.83 29.74 93.27 -27.35 29.35 93.41 3 0 9.33-999 ?-999 ?-999 ? OXT ACY C1003 mHIS^C 105 -29.02 31.04 91.21 -28.97 30.13 90.80 -30.56 32.56 89.94 -30.84 33.65 89.43 -29.15 32.28 90.46 -28.15 32.33 89.30 3 0 9.66-999 ?-999 ?-999 ? C ACY C1003 mSER^C 106 -31.46 31.59 90.08 -31.11 30.76 90.52 -33.87 31.09 90.52 -34.88 30.56 90.04 -32.84 31.76 89.61 -32.97 31.22 88.19 2 0 12.05-999 ?-999 ?-999 ? OXT ACY C1003 mGLY^C 107 -33.61 31.11 91.82 -32.76 31.57 92.08 -35.14 31.54 93.69 -35.60 32.58 93.21 -34.51 30.50 92.78-999.99-999.99-999.99 1 0 13.80-999 ?-999 ?-999 ? OXT ACY C1003 mASP^C 108 -35.16 31.28 94.99 -34.76 30.41 95.26 -34.74 32.90 96.86 -35.08 33.28 97.98 -35.75 32.24 95.93 -36.86 31.58 96.75 2 0 16.84-999 ?-999 ?-999 ? OXT ACY C1003 mILE^C 109 -33.50 33.04 96.41 -33.34 32.67 95.49 -31.70 34.69 96.36 -31.71 34.60 95.13 -32.47 33.69 97.21 -31.44 32.69 97.79 3 0 15.68-999 ?-999 ?-999 ? O ACY C1003 mASN^C 110 -31.05 35.64 97.01 -31.18 35.62 98.01 -28.81 36.38 96.85 -28.64 35.85 97.95 -30.22 36.63 96.33 -30.61 38.07 96.68 2 0 15.29-999 ?-999 ?-999 ? O ACY C1003 mALA^C 111 -27.81 36.74 96.06 -28.08 37.14 95.18 -25.45 37.03 95.41 -25.79 37.13 94.24 -26.42 36.55 96.47 -26.16 35.08 96.78 2 0 13.44-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 112 -24.24 37.33 95.85 -24.11 37.26 96.83 -22.31 36.49 94.81 -22.16 35.75 95.78 -23.19 37.74 94.92 -22.38 38.90 95.50 3 0 12.63-999 ?-999 ?-999 ? O ACY C1003 mHIS^C 113 -21.77 36.24 93.63 -22.01 36.88 92.90 -19.72 35.43 92.58 -19.88 36.01 91.50 -20.90 35.09 93.47 -21.66 33.86 92.95 3 0 9.47-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 114 -18.54 35.09 93.07 -18.59 34.64 93.96 -16.68 34.05 91.90 -16.31 33.21 92.72 -17.28 35.35 92.38 -16.31 36.02 93.35 3 0 10.01-999 ?-999 ?-999 ? O ACY C1003 mSER^C 115 -16.59 33.87 90.59 -16.94 34.62 90.03 -14.55 32.87 89.70 -14.19 33.91 89.13 -16.01 32.65 90.06 -16.80 32.17 88.83 2 0 7.85-999 ?-999 ?-999 ? O ACY C1003 mTYR^C 116 -13.72 31.90 90.07 -14.16 31.14 90.54 -11.82 30.55 89.42 -12.51 29.56 89.67 -12.29 31.95 89.79 -11.53 32.50 90.99 3 0 10.30-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 117 -10.63 30.45 88.84 -10.13 31.32 88.77 -11.23 28.55 87.51 -11.66 27.42 87.74 -10.12 29.17 88.36 -9.74 28.22 89.50 3 0 11.34-999 ?-999 ?-999 ? O ACY C1003 mARG^C 118 -11.72 29.32 86.55 -11.31 30.23 86.49 -12.09 27.98 84.59 -11.66 28.50 83.56 -12.77 28.83 85.66 -13.50 30.02 85.01 2 0 9.14-999 ?-999 ?-999 ? O ACY C1003 mARG^C 119 -11.98 26.68 84.84 -12.39 26.39 85.71 -12.13 24.52 83.63 -11.57 23.46 83.38 -11.30 25.78 83.92 -9.94 25.38 84.49 2 0 10.87-999 ?-999 ?-999 ? CH3 ACY C1003 mLYS^C 120 -13.45 24.65 83.67 -13.76 25.58 83.87 -14.52 23.15 81.96 -14.51 21.97 81.61 -14.34 23.51 83.44 -15.71 23.80 84.07 2 0 8.84-999 ?-999 ?-999 ? CH3 ACY C1003 mTYR^C 121 -14.66 24.15 81.11 -14.63 25.06 81.53 -13.68 24.49 78.87 -12.96 25.37 79.33 -14.85 23.93 79.68 -16.16 24.58 79.23 3 0 10.17-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^C 122 -13.51 23.97 77.66 -14.18 23.27 77.41 -12.44 25.90 76.53 -11.39 26.54 76.47 -12.43 24.40 76.78 -12.49 23.64 75.46 2 0 13.66-999 ?-999 ?-999 ? CH3 ACY C1003 mGLU^C 123 -13.63 26.48 76.36 -14.42 25.86 76.42 -13.20 28.71 77.31 -12.59 29.77 77.15 -13.71 27.92 76.11 -15.15 28.33 75.79 2 0 13.01-999 ?-999 ?-999 ? CH3 ACY C1003 mGLU^C 124 -13.45 28.20 78.51 -13.96 27.35 78.51 -11.47 28.78 79.82 -10.78 29.76 80.13 -12.99 28.89 79.71 -13.65 28.29 80.96 2 0 11.10-999 ?-999 ?-999 ? CH3 ACY C1003 mARG^C 125 -10.95 27.59 79.56 -11.61 26.88 79.30 -8.73 28.13 78.58 -7.53 28.34 78.74 -9.52 27.37 79.64 -9.21 25.87 79.54 2 0 13.96-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^C 126 -9.39 28.56 77.50 -10.37 28.34 77.52 -8.52 30.78 76.68 -7.75 31.44 75.97 -8.73 29.29 76.42 -9.50 29.10 75.11 2 0 16.50-999 ?-999 ?-999 ? CH3 ACY C1003 mPHE^C 127 -9.20 31.31 77.69 -9.79 30.66 78.17 -9.43 32.74 79.55 -10.60 32.68 79.93 -9.08 32.73 78.07 -10.07 33.58 77.27 3 0 16.08-999 ?-999 ?-999 ? CH3 ACY C1003 mARG^C 128 -8.40 32.84 80.38 -7.52 32.98 79.93 -8.95 33.99 82.58 -8.16 34.91 82.75 -8.58 32.74 81.82 -7.34 32.07 82.37 2 0 14.97-999 ?-999 ?-999 ? CH3 ACY C1003 mTHR^C 129 -10.20 33.97 83.06 -10.69 33.12 82.87 -11.51 34.71 85.06 -11.78 33.53 85.33 -10.78 35.09 83.78 -11.81 35.82 82.89 2 0 13.71-999 ?-999 ?-999 ? CH3 ACY C1003 mCYH^C 130 -11.82 35.73 85.85 -11.47 36.61 85.52 -13.74 36.55 86.84 -13.55 37.59 86.22 -12.59 35.60 87.09 -11.83 36.13 88.31 2 0 12.29-999 ?-999 ?-999 ? O ACY C1003 mASN^C 131 -14.93 36.22 87.31 -15.00 35.34 87.78 -16.93 37.22 88.33 -17.03 36.27 89.11 -16.03 37.15 87.11 -16.84 36.81 85.86 2 0 11.43-999 ?-999 ?-999 ? CH3 ACY C1003 mLEU^C 132 -17.57 38.37 88.48 -17.38 39.03 87.76 -19.89 38.76 89.06 -20.13 39.46 88.07 -18.47 38.63 89.59 -18.07 39.93 90.29 3 0 12.00-999 ?-999 ?-999 ? O ACY C1003 mARG^C 133 -20.83 38.06 89.69 -20.50 37.51 90.46 -23.14 38.44 90.43 -22.80 38.22 91.59 -22.21 38.13 89.26 -22.62 36.82 88.59 2 0 11.20-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 134 -24.32 38.97 90.11 -24.45 39.12 89.13 -26.61 38.55 90.81 -27.12 38.63 89.69 -25.31 39.29 91.12 -25.59 40.80 91.16 2 0 13.20-999 ?-999 ?-999 ? O ACY C1003 mSER^C 135 -27.13 37.83 91.80 -26.58 37.85 92.64 -29.30 37.51 92.79 -28.84 38.12 93.76 -28.37 37.08 91.66 -28.10 35.57 91.74 2 0 12.73-999 ?-999 ?-999 ? O ACY C1003 mARG^C 136 -30.60 37.23 92.68 -31.13 37.56 93.47 -31.04 37.25 90.24 -31.13 38.48 90.20 -31.22 36.51 91.57 -32.72 36.32 91.88 2 0 14.11-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 137 -30.78 36.51 89.17 -30.71 35.53 89.32 -29.35 36.78 87.11 -29.28 37.00 85.90 -30.61 37.15 87.88-999.99-999.99-999.99 1 0 13.31-999 ?-999 ?-999 ? CH3 ACY C1003 mPHE^C 138 -28.36 36.24 87.80 -28.54 36.13 88.78 -26.53 37.00 86.35 -25.97 36.81 85.27 -27.11 35.83 87.16 -27.40 34.64 86.24 3 0 10.08-999 ?-999 ?-999 ? CH3 ACY C1003 mHIS^C 139 -26.65 38.21 86.89 -27.10 38.21 87.78 -24.65 39.60 86.32 -24.08 39.54 87.41 -26.17 39.41 86.22 -26.85 40.64 86.81 3 0 12.87-999 ?-999 ?-999 ? CH3 ACY C1003 mLEU^C 140 -24.00 39.84 85.18 -24.59 39.85 84.36 -22.24 41.44 85.70 -22.65 42.45 85.13 -22.56 40.05 85.15 -22.02 39.93 83.73 3 0 12.82-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^C 141 -21.50 41.48 86.80 -21.22 40.58 87.14 -19.76 43.21 86.98 -19.56 44.39 86.71 -21.14 42.74 87.43 -21.17 42.59 88.94 2 0 15.48-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^C 142 -18.80 42.28 86.91 -19.10 41.36 87.15 -16.63 41.39 86.18 -17.03 40.27 86.48 -17.44 42.63 86.52 -16.76 43.39 87.65 2 0 15.92-999 ?-999 ?-999 ? CH3 ACY C1003 mMETC 143 -15.48 41.60 85.55 -15.27 42.55 85.33 -13.18 40.98 85.09 -12.93 42.17 84.91 -14.61 40.49 85.21 -15.05 39.82 83.90 2 0 15.05-999 ?-999 ?-999 ? CH3 ACY C1003 mGLY^C 144 -12.24 40.05 85.22 -12.58 39.12 85.38 -10.03 39.13 84.84 -10.52 38.03 85.07 -10.83 40.39 85.12-999.99-999.99-999.99 1 0 17.10-999 ?-999 ?-999 ? CH3 ACY C1003 mALA^C 145 -8.81 39.29 84.34 -8.54 40.24 84.19 -7.65 37.40 85.34 -7.59 38.00 86.42 -7.97 38.14 84.05 -6.68 38.59 83.35 2 0 17.70-999 ?-999 ?-999 ? CH3 ACY C1003 mASP^C 146 -7.43 36.10 85.21 -7.49 35.78 84.27 -5.66 34.78 86.31 -5.24 34.06 85.40 -7.12 35.22 86.35 -8.05 34.00 86.29 2 0 16.49-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 147 -4.86 35.20 87.31 -5.33 35.77 87.99 -3.14 33.44 87.89 -1.99 33.00 87.83 -3.44 34.86 87.39 -2.89 35.92 88.34 3 0 19.49-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 148 -4.16 32.74 88.37 -5.04 33.22 88.35 -3.56 30.42 87.77 -4.20 30.35 86.72 -3.98 31.38 88.89 -5.27 30.88 89.54 3 0 17.81-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 149 -2.47 29.67 87.98 -2.03 29.81 88.87 -2.75 27.43 86.96 -3.68 27.24 87.74 -1.98 28.74 86.97 -0.55 28.51 87.39 3 0 19.40-999 ?-999 ?-999 ? O ACY C1003 mSER^C 150 -2.35 26.53 86.07 -1.63 26.84 85.45 -2.24 24.50 87.21 -1.21 24.97 87.68 -2.93 25.20 86.03 -2.60 24.51 84.70 2 0 18.57-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 151 -2.80 23.38 87.71 -3.63 23.09 87.24 -0.71 22.32 88.74 0.01 22.36 89.74 -2.20 22.68 88.84 -3.09 21.44 88.98 3 0 19.53-999 ?-999 ?-999 ? O ACY C1003 mASP^C 152 -0.26 21.97 87.54 -0.94 22.00 86.81 2.15 22.68 87.69 3.32 22.38 87.97 1.14 21.59 87.35 1.35 21.10 85.90 2 0 23.05-999 ?-999 ?-999 ? O ACY C1003 mASP^C 153 1.72 23.94 87.69 0.76 24.05 87.46 2.29 25.68 89.37 2.89 26.68 89.76 2.62 25.06 88.02 2.55 26.16 86.95 2 0 23.94-999 ?-999 ?-999 ? O ACY C1003 mALA^C 154 1.32 25.11 90.07 0.91 24.29 89.66 1.17 24.75 92.55 0.56 23.69 92.67 0.93 25.66 91.36 -0.54 26.04 91.32 2 0 22.38-999 ?-999 ?-999 ? O ACY C1003 mASP^C 155 2.08 25.16 93.42 2.55 26.01 93.19 1.60 25.16 95.72 1.55 24.75 96.88 2.34 24.39 94.63 3.84 24.32 94.94 2 0 24.49-999 ?-999 ?-999 ? O ACY C1003 mSER^C 156 1.02 26.29 95.31 1.20 26.50 94.35 0.89 27.47 97.51 2.08 27.21 97.69 0.22 27.15 96.17 -1.12 26.45 96.39 2 0 22.77-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 157 0.14 28.08 98.46 0.70 28.22 99.28 -1.42 29.93 97.93 -0.52 30.75 98.07 -1.26 28.50 98.44 -1.69 28.39 99.90 3 0 22.33-999 ?-999 ?-999 ? O ACY C1003 mTYR^C 158 -2.58 30.23 97.35 -3.23 29.47 97.29 -3.72 32.32 97.85 -4.71 31.78 98.35 -2.85 31.58 96.85 -3.49 31.50 95.46 3 0 20.69-999 ?-999 ?-999 ? O ACY C1003 mARG^C 159 -3.35 33.56 98.14 -2.55 33.88 97.63 -5.18 35.20 98.49 -4.94 36.22 97.84 -4.07 34.37 99.12 -3.06 35.25 99.86 2 0 21.46-999 ?-999 ?-999 ? O ACY C1003 mMETC 160 -6.41 34.74 98.70 -6.44 33.91 99.26 -8.13 36.44 99.12 -8.18 36.21 100.33 -7.60 35.38 98.16 -8.68 34.32 97.91 2 0 18.66-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 161 -8.54 37.58 98.58 -8.46 37.62 97.58 -10.22 39.37 98.73 -10.11 39.88 97.61 -9.05 38.67 99.40 -7.94 39.68 99.69 2 0 20.06-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 162 -11.35 39.39 99.43 -11.28 38.97 100.33 -13.11 41.04 99.86 -13.22 40.81 101.07 -12.57 39.98 98.91 -13.62 38.88 98.72 3 0 18.73-999 ?-999 ?-999 ? O ACY C1003 mILE^C 163 -13.44 42.21 99.32 -13.28 42.27 98.34 -15.45 43.50 99.71 -15.78 43.55 98.52 -14.00 43.29 100.12 -13.22 44.61 99.90 3 0 21.25-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 164 -16.33 43.60 100.70 -15.92 43.51 101.61 -18.22 44.92 101.41 -18.18 44.76 102.63 -17.75 43.81 100.47 -18.53 42.52 100.75 2 0 20.90-999 ?-999 ?-999 ? O ACY C1003 mASP^C 165 -18.64 46.04 100.83 -18.60 46.02 99.83 -20.22 47.87 100.83 -19.97 48.69 99.94 -19.11 47.19 101.61 -17.96 48.16 101.87 2 0 24.13-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 166 -21.46 47.52 101.18 -21.51 46.87 101.94 -22.50 47.74 99.01 -22.29 46.60 98.64 -22.62 48.06 100.50 -22.75 49.56 100.75 2 0 24.25-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 167 -22.61 48.75 98.15 -22.75 49.66 98.55 -21.13 48.10 96.23 -20.98 47.55 95.15 -22.51 48.48 96.73-999.99-999.99-999.99 1 0 23.02-999 ?-999 ?-999 ? O ACY C1003 mTYR^C 168 -20.11 48.39 97.04 -20.38 48.79 97.91 -18.16 46.73 96.87 -18.33 46.14 97.94 -18.72 48.13 96.65 -17.81 49.13 97.37 3 0 22.77-999 ?-999 ?-999 ? O ACY C1003 mVAL^C 169 -17.47 46.23 95.85 -17.44 46.82 95.04 -15.44 45.03 95.24 -15.31 45.64 94.18 -16.81 44.92 95.91 -17.62 43.82 95.19 3 0 19.88-999 ?-999 ?-999 ? O ACY C1003 mHIS^C 170 -14.43 44.45 95.87 -14.68 44.01 96.73 -12.50 43.07 95.55 -12.70 42.49 96.61 -13.08 44.45 95.32 -12.20 45.51 96.00 3 0 20.42-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 171 -11.81 42.54 94.54 -11.74 43.12 93.73 -9.76 41.22 94.22 -9.40 41.82 93.20 -11.22 41.21 94.64 -12.00 40.23 93.76 3 0 18.42-999 ?-999 ?-999 ? O ACY C1003 mSER^C 172 -8.91 40.55 94.99 -9.33 40.11 95.79 -6.90 39.11 95.05 -7.47 38.36 95.84 -7.49 40.48 94.69 -6.73 41.57 95.44 2 0 20.21-999 ?-999 ?-999 ? O ACY C1003 mILE^C 173 -5.76 38.79 94.44 -5.43 39.49 93.80 -3.60 37.88 94.90 -3.00 38.53 94.05 -5.07 37.53 94.71 -5.21 36.54 93.52 3 0 20.25-999 ?-999 ?-999 ? O ACY C1003 mASN^C 174 -3.03 37.44 96.03 -3.64 36.92 96.62 -1.28 39.20 96.22 -0.18 39.55 95.80 -1.63 37.71 96.34 -0.70 36.88 95.45 2 0 23.67-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 175 -2.23 40.05 96.57 -3.09 39.63 96.87 -2.26 42.14 95.17 -2.14 43.36 95.04 -2.01 41.49 96.51-999.99-999.99-999.99 1 0 25.36-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 176 -2.59 41.34 94.16 -2.64 40.37 94.40 -4.34 42.08 92.60 -5.12 41.12 92.65 -2.85 41.88 92.83 -2.31 40.93 91.76 3 0 24.04-999 ?-999 ?-999 ? O ACY C1003 mPRO^C 177 -4.77 43.33 92.36 -4.06 44.03 92.35 -6.65 42.81 90.89 -5.96 42.79 89.87 -6.20 43.59 92.12 -6.24 45.10 91.88 3 0 22.68-999 ?-999 ?-999 ? O ACY C1003 mILE^C 178 -7.81 42.16 90.99 -8.26 42.27 91.88 -9.57 42.06 89.25 -9.65 42.17 88.03 -8.36 41.37 89.89 -8.81 39.97 90.38 3 0 19.35-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 179 -10.51 42.49 90.08 -10.33 42.31 91.04 -12.30 44.07 90.68 -11.99 43.91 91.86 -11.70 43.19 89.59 -12.73 42.19 89.05 3 0 18.83-999 ?-999 ?-999 ? O ACY C1003 mGLU^C 180 -13.15 45.00 90.27 -13.31 45.01 89.28 -15.16 46.25 90.66 -15.37 46.23 89.44 -13.77 45.94 91.20 -12.93 47.21 91.27 2 0 20.53-999 ?-999 ?-999 ? O ACY C1003 mTRP^C 181 -16.10 46.57 91.55 -15.78 46.59 92.50 -18.19 47.75 92.15 -17.93 47.69 93.35 -17.47 46.86 91.14 -18.23 45.54 90.99 3 0 20.39-999 ?-999 ?-999 ? O ACY C1003 mMETC 182 -19.09 48.59 91.65 -19.16 48.58 90.65 -21.33 49.32 92.03 -21.68 49.80 90.95 -19.90 49.45 92.51 -19.44 50.91 92.43 2 0 22.84-999 ?-999 ?-999 ? O ACY C1003 mASP^C 183 -22.16 48.65 92.83 -21.72 48.30 93.65 -24.31 49.74 92.81 -24.34 50.17 93.96 -23.57 48.45 92.51 -24.13 47.31 93.37 2 0 21.94-999 ?-999 ?-999 ? O ACY C1003 mASP^C 184 -24.91 50.37 91.80 -24.82 49.92 90.91 -26.97 51.41 92.72 -27.63 52.37 93.14 -25.63 51.62 92.02 -25.84 52.37 90.70 2 0 25.26-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 185 -27.37 50.15 92.84 -26.75 49.47 92.45 -29.88 50.20 92.76 -30.96 50.24 93.36 -28.62 49.81 93.51-999.99-999.99-999.99 1 0 24.49-999 ?-999 ?-999 ? O ACY C1003 mSER^C 186 -29.76 50.46 91.46 -28.84 50.37 91.10 -30.90 50.20 89.27 -31.70 50.55 88.41 -30.92 50.84 90.66 -30.99 52.36 90.52 2 0 25.61-999 ?-999 ?-999 ? CH3 ACY C1003 mTHR^C 187 -29.98 49.27 89.06 -29.39 49.10 89.85 -30.37 47.15 87.90 -31.16 46.69 87.07 -29.85 48.58 87.78 -28.38 48.53 87.33 2 0 22.79-999 ?-999 ?-999 ? CH3 ACY C1003 mTYR^C 188 -29.91 46.46 88.94 -29.28 46.97 89.53 -30.87 44.92 90.60 -30.51 43.99 91.32 -30.31 45.08 89.19 -29.11 44.15 89.01 3 0 19.92-999 ?-999 ?-999 ? CH3 ACY C1003 mGLY^C 189 -31.74 45.85 90.99 -31.93 46.57 90.32 -31.50 46.37 93.41 -30.36 46.81 93.18 -32.34 45.78 92.30-999.99-999.99-999.99 1 0 22.10-999 ?-999 ?-999 ? CH3 ACY C1003 mPRO^C 190 -32.03 46.39 94.64 -32.95 46.01 94.69 -29.99 46.24 96.07 -29.82 45.06 95.75 -31.33 46.93 95.82 -32.32 46.67 96.95 3 0 23.49-999 ?-999 ?-999 ? O ACY C1003 mVAL^C 191 -29.06 46.98 96.64 -29.33 47.93 96.83 -27.91 45.35 98.00 -28.74 45.48 98.90 -27.74 46.44 96.95 -26.81 47.53 97.52 3 0 22.15-999 ?-999 ?-999 ? O ACY C1003 mLEU^C 192 -27.14 44.27 97.87 -26.53 44.29 97.08 -26.30 43.59 100.00 -25.33 44.31 99.80 -27.20 43.18 98.84 -26.71 41.87 98.20 3 0 20.07-999 ?-999 ?-999 ? O ACY C1003 mTHR^C 193 -26.62 43.13 101.20 -27.41 42.52 101.22 -25.22 42.38 103.15 -24.08 42.00 102.89 -25.85 43.53 102.37 -26.74 44.36 103.31 2 0 22.02-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 194 -25.95 41.84 104.12 -26.86 42.25 104.22 -25.84 39.40 104.35 -26.63 39.33 103.41 -25.45 40.75 104.94 -26.01 40.86 106.36 2 0 21.80-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 195 -25.29 38.32 104.90 -24.65 38.49 105.65 -24.58 35.94 104.64 -23.56 36.18 105.27 -25.63 37.00 104.39-999.99-999.99-999.99 1 0 19.23-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 196 -24.85 34.74 104.11 -25.71 34.70 103.61 -22.88 33.61 103.18 -23.03 34.24 102.14 -23.94 33.62 104.27 -24.71 32.29 104.17 2 0 17.25-999 ?-999 ?-999 ? O ACY C1003 mILE^C 197 -21.80 32.88 103.44 -21.82 32.45 104.35 -20.63 31.23 102.18 -20.69 30.40 103.10 -20.72 32.72 102.49 -19.38 33.21 103.08 3 0 15.06-999 ?-999 ?-999 ? O ACY C1003 mGLY^C 198 -20.50 30.89 100.91 -20.47 31.65 100.26 -19.37 29.20 99.49 -19.01 30.07 98.69 -20.43 29.49 100.54-999.99-999.99-999.99 1 0 12.25-999 ?-999 ?-999 ? O ACY C1003 mPHE^C 199 -18.89 27.96 99.49 -19.29 27.37 100.19 -18.44 26.54 97.53 -18.85 25.43 97.88 -17.87 27.51 98.55 -16.72 26.85 99.31 3 0 10.55-999 ?-999 ?-999 ? O ACY C1003 mARG^C 200 -18.47 26.96 96.27 -18.11 27.89 96.13 -17.87 25.59 94.32 -16.83 26.23 94.15 -18.99 26.12 95.20 -19.99 26.89 94.32 2 0 -7.06-999 ?-999 ?-999 ? O ACY C1003s mGLN^C 201 -18.09 24.40 93.79 -18.95 23.97 94.07 -17.94 23.01 91.85 -18.99 22.43 92.15 -17.15 23.77 92.89 -16.25 22.78 93.64 2 0 6.77-999 ?-999 ?-999 ? O ACY C1003 mMETC 202 -17.45 23.04 90.61 -16.64 23.63 90.50 -17.13 21.07 89.39 -15.92 21.21 89.26 -18.05 22.28 89.53 -18.06 23.07 88.22 2 0 -5.77-999 ?-999 ?-999 ? O ACY C1003s mALA^C 203 -17.71 19.87 89.44 -18.70 19.89 89.58 -16.25 18.67 87.94 -16.75 19.29 87.00 -16.93 18.65 89.30 -17.85 17.43 89.42 2 0 9.14-999 ?-999 ?-999 ? OXT ACY C1003 mPRO^C 204 -15.12 17.96 87.79 -14.78 18.06 86.85 -13.32 17.88 89.56 -12.30 17.30 89.92 -14.40 17.15 88.77 -13.81 16.05 87.91 3 0 11.86-999 ?-999 ?-999 ? OXT ACY C1003 mMETC 205 -13.55 19.16 89.83 -14.42 19.50 89.50 -12.09 19.35 91.87 -12.86 18.73 92.61 -12.58 19.97 90.57 -13.20 21.33 90.90 2 0 11.33-999 ?-999 ?-999 ? O ACY C1003 mLYS^C 206 -10.80 19.51 92.14 -10.29 19.98 91.42 -9.34 20.22 93.86 -8.44 20.66 93.15 -10.19 19.04 93.38 -9.31 17.82 93.14 2 0 14.44-999 ?-999 ?-999 ? O ACY C1003 mALA^C 207 -9.65 20.73 95.04 -10.41 20.28 95.51 -8.77 21.80 97.09 -9.53 21.12 97.78 -8.91 21.86 95.58 -9.61 23.17 95.18 2 0 15.08-999 ?-999 ?-999 ? O ACY C1003 mVAL^C 208 -7.77 22.53 97.59 -7.23 23.02 96.91 -7.77 24.03 99.49 -7.39 25.00 98.82 -7.52 22.60 99.02 -6.07 22.20 99.35 3 0 17.80-999 ?-999 ?-999 ? O ACY C1003 mTYR^C 209 -8.42 24.16 100.64 -8.68 23.29 101.06 -8.24 25.50 102.65 -8.33 24.50 103.37 -8.72 25.46 101.21 -10.23 25.72 101.19 3 0 17.86-999 ?-999 ?-999 ? O ACY C1003 mARG^C 210 -7.72 26.65 103.07 -7.69 27.37 102.38 -7.40 28.24 104.94 -7.52 29.17 104.15 -7.25 26.81 104.44 -5.78 26.39 104.57 2 0 21.16-999 ?-999 ?-999 ? O ACY C1003 mASP^C 211 -7.42 28.38 106.26 -7.35 27.51 106.75 -8.53 30.67 106.35 -8.15 31.71 105.81 -7.53 29.67 106.94 -6.14 30.33 107.03 2 0 20.70-999 ?-999 ?-999 ? CH3 ACY D1004 mPHE^C 212 -9.81 30.33 106.47 -9.94 29.44 106.93 -11.21 32.14 107.13 -11.47 31.73 108.26 -10.90 31.16 106.00 -12.11 30.25 105.69 3 0 20.69-999 ?-999 ?-999 ? O ACY C1003 mALA^C 213 -11.16 33.44 106.83 -10.94 33.64 105.88 -12.26 35.61 107.36 -12.28 35.91 106.17 -11.42 34.45 107.85 -10.09 34.97 108.40 2 0 21.27-999 ?-999 ?-999 ? CH3 ACY D1004 mVAL^C 214 -12.95 36.26 108.29 -12.85 35.89 109.21 -13.46 38.52 108.98 -13.56 38.31 110.19 -13.78 37.42 107.98 -15.28 37.09 108.06 3 0 22.84-999 ?-999 ?-999 ? CH3 ACY D1004 mHIS^C 215 -13.05 39.68 108.46 -12.98 39.69 107.47 -13.67 41.97 108.93 -14.26 41.97 107.84 -12.74 40.83 109.31 -11.31 41.34 109.07 3 0 24.46-999 ?-999 ?-999 ? CH3 ACY D1004 mGLN^C 216 -13.79 42.95 109.82 -13.30 42.81 110.68 -13.80 44.92 108.51 -12.57 44.94 108.56 -14.60 44.12 109.53 -14.80 44.99 110.77 2 0 26.88-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^C 217 -14.50 45.56 107.58 -15.49 45.43 107.63 -13.88 47.80 107.11 -14.96 48.34 107.35 -13.84 46.38 106.57 -14.58 46.29 105.25 2 0 27.47-999 ?-999 ?-999 ? O ACY C1003 mVAL^C 218 -12.71 48.40 107.31 -11.91 47.84 107.08 -12.17 50.73 106.76 -11.10 50.55 106.17 -12.65 49.76 107.82 -11.70 49.85 109.03 3 0 31.03-999 ?-999 ?-999 ? O ACY C1003 mARG^C 219 -12.98 51.76 106.52 -13.81 51.75 107.08 -11.56 53.71 106.00 -11.64 54.29 107.08 -12.69 52.80 105.53 -13.94 53.65 105.30 2 0 32.05-999 ?-999 ?-999 ? O ACY C1003 mARG^C 220 -10.52 53.83 105.19 -10.58 53.30 104.34 -9.74 56.13 105.17 -10.85 56.35 104.63 -9.40 54.69 105.53 -8.13 54.26 104.79 2 0 34.58-999 ?-999 ?-999 ? O ACY C1003 mSER^D -2 10.85 37.60 120.69 11.40 38.26 120.18 10.57 36.42 122.86 11.73 36.73 123.13 10.02 36.62 121.45 10.01 35.27 120.73 2 0 28.11-999 ?-999 ?-999 ? O ACY D1004 mASN^D -1 9.73 35.90 123.74 8.82 35.72 123.37 10.67 36.83 125.85 11.75 36.75 126.44 10.10 35.63 125.12 11.12 34.49 125.16 2 0 27.20-999 ?-999 ?-999 ? O ACY D1004 mALA^D 0 9.94 37.94 125.82 9.09 37.87 125.31 10.65 38.82 127.97 9.86 38.13 128.62 10.38 39.15 126.51 9.31 40.24 126.41 2 0 29.23-999 ?-999 ?-999 ? O ACY D1004 mMETD 1 11.76 39.31 128.48 12.29 39.87 127.83 11.23 39.58 130.93 10.89 40.76 130.97 12.19 39.07 129.85 13.57 39.69 130.08 2 0 30.82-999 ?-999 ?-999 ? O ACY D1004 mTYR^D 2 10.82 38.66 131.80 11.16 37.74 131.62 10.48 38.29 134.16 11.08 37.21 134.06 9.94 38.98 132.93 8.51 38.47 132.70 3 0 29.38-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 3 10.26 38.90 135.32 9.78 39.78 135.24 9.50 38.34 137.55 8.63 39.20 137.46 10.69 38.33 136.59 11.83 39.14 137.21 2 0 30.58-999 ?-999 ?-999 ? O ACY D1004 mGLU^D 4 9.47 37.39 138.48 10.22 36.73 138.44 8.66 38.40 140.53 9.79 38.54 141.00 8.39 37.35 139.45 8.28 35.96 140.08 2 0 29.36-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 5 7.63 39.14 140.91 6.77 38.96 140.43 7.19 39.66 143.25 7.33 38.48 143.59 7.78 40.15 141.94-999.99-999.99-999.99 1 0 31.53-999 ?-999 ?-999 ? O ACY D1004 mALA^D 6 6.52 40.55 143.99 6.48 41.46 143.59 4.88 39.08 145.09 4.17 39.04 144.08 5.92 40.19 145.26 5.27 41.41 145.88 2 0 32.09-999 ?-999 ?-999 ? O ACY D1004 mCYH^D 7 4.79 38.19 146.07 5.43 38.33 146.83 2.45 37.67 146.43 2.32 38.26 147.50 3.81 37.11 146.02 4.20 35.97 146.96 2 0 29.68-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 8 1.45 37.48 145.58 1.69 36.97 144.75 -0.80 36.92 146.45 -1.74 37.23 147.19 0.11 37.98 145.86 -0.53 38.49 144.57 3 0 28.01-999 ?-999 ?-999 ? O ACY D1004 mTYR^D 9 -0.51 35.66 146.13 0.31 35.55 145.57 -0.59 33.23 146.40 0.12 33.03 145.41 -1.34 34.55 146.57 -2.61 34.53 145.71 3 0 26.09-999 ?-999 ?-999 ? O ACY D1004 mARG^D 10 -0.73 32.34 147.37 -1.29 32.64 148.14 -0.99 30.01 147.95 -1.35 30.17 149.11 -0.09 31.04 147.28 1.28 31.05 147.95 2 0 25.88-999 ?-999 ?-999 ? O ACY D1004 mASN^D 11 -1.35 28.98 147.20 -0.98 28.99 146.27 -1.54 26.57 147.46 -1.46 26.11 146.31 -2.20 27.92 147.72 -3.57 27.97 147.02 2 0 24.33-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 12 -1.06 25.91 148.52 -1.19 26.38 149.39 -1.29 23.51 147.81 -0.80 22.56 147.20 -0.40 24.60 148.40 -0.02 24.28 149.85 3 0 24.36-999 ?-999 ?-999 ? O3 GOL D1006 mLEU^D 13 -2.61 23.65 147.99 -2.86 24.48 148.49 -3.27 21.28 148.08 -3.23 20.28 147.35 -3.58 22.66 147.50 -3.55 22.59 145.96 3 0 20.89-999 ?-999 ?-999 ? O3 GOL D1006 mARG^D 14 -3.06 21.24 149.39 -3.16 22.12 149.85 -3.86 19.39 150.91 -3.83 18.20 151.23 -2.72 19.99 150.09 -1.51 20.22 151.00 2 0 21.43-999 ?-999 ?-999 ? O3 GOL D1006 mSER^D 15 -4.86 20.19 151.27 -4.76 21.14 150.97 -7.29 20.40 151.69 -7.28 21.47 151.08 -5.99 19.68 152.04 -5.72 19.81 153.54 2 0 21.13-999 ?-999 ?-999 ? O3 GOL D1006 mLYS^D 16 -8.41 19.81 152.08 -8.28 18.95 152.59 -9.87 21.83 152.21 -10.55 22.61 151.54 -9.73 20.37 151.79 -10.82 19.53 152.46 2 0 20.10-999 ?-999 ?-999 ? O3 GOL D1006 mSER^D 17 -9.24 22.20 153.32 -8.72 21.48 153.78 -8.76 24.57 152.78 -9.14 25.74 152.77 -9.33 23.58 153.79 -8.61 23.74 155.13 2 0 23.62-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 18 -7.84 24.10 151.94 -7.62 23.14 152.05 -8.18 25.44 149.85 -7.96 26.49 149.24 -7.22 24.97 150.94 -6.01 24.28 150.29 2 0 23.03-999 ?-999 ?-999 ? O3 GOL D1006 mVAL^D 19 -9.25 24.69 149.59 -9.33 23.87 150.15 -11.57 25.43 149.16 -12.59 25.40 148.47 -10.21 25.09 148.56 -10.38 23.99 147.49 3 0 20.82-999 ?-999 ?-999 ? O3 GOL D1006 mLYS^D 20 -11.54 25.77 150.44 -10.61 25.77 150.82 -13.76 26.99 150.51 -14.94 26.63 150.46 -12.72 26.13 151.22 -12.27 26.84 152.50 2 0 22.97-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 21 -13.34 28.13 149.97 -12.35 28.30 150.06 -14.27 28.97 147.78 -14.80 29.86 147.12 -14.27 29.04 149.30 -13.98 30.48 149.73 2 0 23.26-999 ?-999 ?-999 ? O ACY D1004 mTRP^D 22 -13.68 27.92 147.22 -13.28 27.26 147.86 -15.03 27.39 145.24 -15.84 26.81 145.97 -13.65 27.77 145.77 -12.62 26.71 145.39 3 0 19.51-999 ?-999 ?-999 ? O ACY D1004 mARG^D 23 -15.31 27.74 143.99 -14.57 28.20 143.51 -16.57 26.45 142.27 -15.97 26.71 141.22 -16.61 27.44 143.41 -17.29 28.74 142.96 2 0 17.40-999 ?-999 ?-999 ? O ACY D1004 mMETD 24 -17.23 25.32 142.48 -17.67 25.27 143.38 -18.53 24.38 140.63 -19.65 24.37 141.13 -17.29 24.25 141.49 -17.29 22.89 142.21 2 0 14.92-999 ?-999 ?-999 ? OXT ACY D1004 mGLU^D 25 -18.33 24.52 139.32 -17.36 24.54 139.06 -19.33 23.43 137.43 -18.48 23.38 136.55 -19.42 24.64 138.36 -19.30 25.95 137.57 2 0 12.39-999 ?-999 ?-999 ? OXT ACY D1004 mGLY^D 26 -20.19 22.45 137.66 -20.84 22.61 138.41 -19.91 20.04 137.76 -19.67 20.20 138.96 -20.16 21.24 136.86-999.99-999.99-999.99 1 0 10.91-999 ?-999 ?-999 ? OXT ACY D1004 mGLY^D 27 -19.93 18.84 137.18 -20.08 18.85 136.19 -18.34 17.18 138.31 -17.98 16.03 138.07 -19.75 17.63 137.96-999.99-999.99-999.99 1 0 9.76-999 ?-999 ?-999 ? C3 GOL D1006 mGLY^D 28 -17.54 18.08 138.87 -17.93 18.99 139.01 -16.17 17.00 140.59 -17.05 17.22 141.42 -16.19 17.69 139.24-999.99-999.99-999.99 1 0 9.30-999 ?-999 ?-999 ? O3 GOL D1006 mGLN^D 29 -15.17 16.15 140.80 -14.55 16.04 140.02 -13.68 15.85 142.66 -12.65 15.83 141.98 -15.01 15.43 142.06 -14.99 13.92 141.85 2 0 8.87-999 ?-999 ?-999 ? O3 GOL D1006 mILE^D 30 -13.69 16.21 143.93 -14.59 16.16 144.37 -11.96 15.61 145.60 -12.73 14.99 146.34 -12.48 16.66 144.62 -12.75 17.97 145.37 3 0 11.73-999 ?-999 ?-999 ? O3 GOL D1006 mSER^D 31 -10.65 15.43 145.61 -10.15 15.99 144.95 -8.60 15.02 146.86 -8.00 15.73 146.06 -9.99 14.48 146.51 -9.86 13.12 145.84 2 0 12.79-999 ?-999 ?-999 ? O3 GOL D1006 mPHE^D 32 -8.10 14.68 148.04 -8.69 14.11 148.61 -5.82 14.03 148.83 -5.02 14.19 149.75 -6.77 15.15 148.43 -6.86 16.17 149.57 3 0 15.98-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 33 -5.89 12.90 148.13 -6.59 12.89 147.42 -3.56 12.28 148.25 -3.28 13.10 147.38 -4.99 11.80 148.43 -5.26 10.62 147.48 2 0 16.04-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 34 -2.66 11.77 149.09 -3.04 11.12 149.75 -1.05 13.65 149.23 -0.09 14.22 148.74 -1.26 12.15 149.03 -0.65 11.73 147.69 2 0 18.96-999 ?-999 ?-999 ? O3 GOL D1006 mHIS^D 35 -1.97 14.28 149.95 -2.71 13.70 150.28 -1.70 16.56 148.97 -0.83 17.42 148.89 -1.87 15.71 150.23 -0.70 15.96 151.19 3 0 20.26-999 ?-999 ?-999 ? O3 GOL D1006 mSER^D 36 -2.54 16.30 147.98 -3.19 15.56 148.18 -3.91 17.04 146.13 -4.68 16.12 146.37 -2.50 17.03 146.72 -1.53 16.36 145.76 2 0 18.01-999 ?-999 ?-999 ? O3 GOL D1006 mLEU^D 37 -4.24 18.08 145.37 -3.52 18.76 145.24 -5.79 17.23 143.60 -5.14 17.36 142.57 -5.58 18.17 144.79 -5.88 19.60 144.34 3 0 15.50-999 ?-999 ?-999 ? O3 GOL D1006 mHIS^D 38 -6.72 16.29 143.77 -7.15 16.30 144.67 -8.40 15.76 142.11 -9.40 15.85 142.82 -7.05 15.35 142.71 -7.16 13.92 143.26 3 0 11.86-999 ?-999 ?-999 ? O3 GOL D1006 mLEU^D 39 -8.42 16.04 140.81 -7.54 15.98 140.35 -10.11 15.31 139.21 -9.33 14.86 138.37 -9.68 16.41 140.17 -9.55 17.74 139.42 3 0 9.67-999 ?-999 ?-999 ? O3 GOL D1006 mSER^D 40 -11.36 14.87 139.37 -11.85 15.32 140.12 -13.40 14.22 138.22 -13.83 15.33 138.55 -11.95 13.83 138.53 -11.91 12.48 139.23 2 0 5.91-999 ?-999 ?-999 ? O3 GOL D1006 mHIS^D 41 -14.15 13.31 137.60 -13.70 12.44 137.43 -16.53 12.55 137.67 -16.19 11.38 137.80 -15.53 13.61 137.22 -15.59 13.77 135.70 3 0 -4.72-999 ?-999 ?-999 ? O3 GOL D1006s mVAL^D 42 -17.78 12.97 137.91 -17.93 13.95 137.77 -19.35 11.22 137.16 -19.93 10.15 137.35 -18.81 12.04 138.34 -19.99 12.78 139.02 3 0 4.77-999 ?-999 ?-999 ? C1 GOL D1006 mGLN^D 43 -19.14 11.73 135.95 -18.66 12.61 135.96 -18.62 11.34 133.58 -17.82 12.27 133.64 -19.58 11.06 134.72 -20.98 11.52 134.31 2 0 -3.57-999 ?-999 ?-999 ? O2 GOL D1006s mASP^D 44 -18.71 10.53 132.52 -19.42 9.83 132.61 -17.93 11.99 130.61 -17.00 12.36 129.90 -17.84 10.66 131.36 -18.09 9.51 130.38 2 0 -4.00-999 ?-999 ?-999 ? O2 GOL D1006s mGLU^D 45 -19.05 12.70 130.76 -19.75 12.29 131.35 -19.48 15.12 131.09 -19.95 16.19 130.70 -19.18 13.99 130.09 -20.28 13.94 129.02 2 0 7.48-999 ?-999 ?-999 ? O2 GOL D1006 mALA^D 46 -19.20 14.88 132.37 -18.82 13.97 132.54 -18.32 16.92 133.48 -17.59 16.99 134.47 -19.45 15.88 133.41 -19.62 15.19 134.76 2 0 7.75-999 ?-999 ?-999 ? C3 GOL D1006 mHIS^D 47 -18.19 17.72 132.43 -18.86 17.56 131.70 -17.42 19.82 133.43 -18.57 20.02 133.84 -17.16 18.75 132.38 -17.13 19.37 130.99 3 0 6.42-999 ?-999 ?-999 ? OXT ACY D1004 mPHE^D 48 -16.38 20.51 133.87 -15.50 20.27 133.45 -15.50 22.64 134.86 -14.54 22.58 134.09 -16.55 21.53 134.90 -16.47 20.88 136.29 3 0 8.08-999 ?-999 ?-999 ? OXT ACY D1004 mVAL^D 49 -15.70 23.64 135.70 -16.56 23.58 136.21 -14.76 24.94 137.38 -15.81 25.16 137.99 -14.75 24.73 135.87 -15.18 26.03 135.16 3 0 9.23-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 50 -13.58 24.84 137.99 -12.83 24.66 137.36 -12.68 26.31 139.67 -11.48 26.40 139.41 -13.42 24.99 139.43 -12.62 23.80 139.94 3 0 12.71-999 ?-999 ?-999 ? O ACY D1004 mTRP^D 51 -13.40 27.31 140.16 -14.35 27.07 140.37 -12.26 29.00 141.72 -12.82 28.67 142.76 -12.84 28.65 140.37 -13.88 29.74 140.09 3 0 14.74-999 ?-999 ?-999 ? O ACY D1004 mCYH^D 52 -11.15 29.73 141.67 -10.78 29.87 140.75 -11.40 31.53 143.06 -11.74 32.20 142.09 -10.53 30.27 142.87 -9.08 30.66 142.58 2 0 17.95-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 53 -11.77 31.87 144.31 -11.42 31.26 145.03 -12.00 34.44 144.46 -12.72 35.43 144.34 -12.61 33.04 144.56 -13.17 32.77 145.95 3 0 20.50-999 ?-999 ?-999 ? O ACY D1004 mGLU^D 54 -10.67 34.51 144.51 -10.22 33.63 144.56 -9.87 36.51 143.14 -9.62 35.89 142.11 -9.97 35.79 144.48 -8.54 35.60 145.01 2 0 22.26-999 ?-999 ?-999 ? O ACY D1004 mTHR^D 55 -10.07 37.82 143.16 -10.32 38.20 144.06 -8.45 38.99 141.90 -7.95 39.62 142.84 -9.93 38.60 141.94 -10.76 39.89 141.97 2 0 22.25-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 56 -7.76 38.60 140.84 -8.28 38.07 140.17 -6.18 40.11 139.76 -6.95 40.28 138.82 -6.34 38.93 140.70 -5.55 37.74 140.17 3 0 22.58-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 57 -5.16 40.95 140.00 -4.59 40.72 140.79 -4.30 41.71 137.81 -3.96 40.54 137.58 -4.95 42.10 139.12 -4.04 42.99 139.95 3 0 24.60-999 ?-999 ?-999 ? O ACY D1004 mASP^D 58 -4.14 42.69 136.93 -4.50 43.57 137.22 -1.99 42.51 136.04 -1.65 42.95 137.15 -3.47 42.46 135.66 -3.80 43.59 134.68 2 0 23.98-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 59 -1.11 42.06 135.16 -1.50 41.70 134.31 0.73 41.06 136.47 1.27 41.39 137.53 0.32 42.10 135.45-999.99-999.99-999.99 1 0 25.48-999 ?-999 ?-999 ? O ACY D1004 mILE^D 60 0.49 39.80 136.14 0.08 39.67 135.24 1.48 37.54 136.36 1.42 37.40 135.14 0.81 38.72 137.05 -0.46 38.19 137.73 3 0 23.93-999 ?-999 ?-999 ? O ACY D1004 mILE^D 61 2.10 36.71 137.17 2.10 36.99 138.13 2.08 34.39 137.55 2.16 34.41 138.78 2.73 35.49 136.70 4.25 35.51 136.91 3 0 23.05-999 ?-999 ?-999 ? O ACY D1004 mVAL^D 62 1.42 33.46 136.87 1.45 33.57 135.88 1.47 31.05 137.37 1.85 30.69 136.26 0.71 32.37 137.54 -0.70 32.22 136.96 3 0 20.38-999 ?-999 ?-999 ? O ACY D1004 mTHR^D 63 1.67 30.34 138.47 1.30 30.74 139.31 1.68 27.97 139.20 0.93 28.23 140.14 2.39 29.08 138.43 3.82 29.23 139.00 2 0 20.80-999 ?-999 ?-999 ? O ACY D1004 mTRP^D 64 1.91 26.73 138.77 2.51 26.66 137.98 1.93 24.28 138.92 2.45 24.24 137.81 1.31 25.57 139.44 -0.22 25.56 139.24 3 0 19.76-999 ?-999 ?-999 ? O ACY D1004 mASP^D 65 1.88 23.24 139.75 1.46 23.44 140.64 1.23 21.14 138.83 0.14 21.16 139.39 2.40 21.93 139.39 2.98 21.23 140.61 2 0 20.36-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 66 1.48 20.44 137.73 2.43 20.49 137.42 0.87 18.24 136.76 1.98 18.00 136.27 0.44 19.67 137.04 0.10 20.36 135.72 3 0 17.63-999 ?-999 ?-999 ? O ACY D1004 mSER^D 67 -0.02 17.29 137.04 -0.88 17.63 137.43 -0.92 15.21 136.09 -1.99 15.07 136.67 0.26 15.88 136.79 0.53 15.14 138.11 2 0 16.17-999 ?-999 ?-999 ? O3 GOL D1006 mPRO^D 68 -0.74 14.80 134.82 0.17 14.99 134.44 -1.84 12.68 134.53 -0.88 11.94 134.30 -1.83 14.14 134.09 -1.41 14.31 132.63 3 0 13.63-999 ?-999 ?-999 ? O3 GOL D1006 mILE^D 69 -2.94 12.25 135.16 -3.66 12.94 135.25 -3.74 9.91 134.72 -3.28 8.78 134.53 -3.04 10.89 135.66 -3.78 10.85 137.02 3 0 11.52-999 ?-999 ?-999 ? O3 GOL D1006 mGLU^D 70 -4.86 10.34 134.14 -5.12 11.27 134.37 -6.34 10.22 132.15 -6.89 11.29 132.39 -5.61 9.46 133.25 -6.60 8.63 134.09 2 0 9.18-999 ?-999 ?-999 ? O3 GOL D1006 mGLN^D 71 -6.32 9.65 130.95 -5.81 8.79 130.91 -8.01 9.19 129.33 -8.02 8.08 129.85 -6.99 10.24 129.80 -5.97 10.55 128.69 2 0 9.57-999 ?-999 ?-999 ? O3 GOL D1006 mPRO^D 72 -8.89 9.53 128.38 -9.48 8.74 128.18 -9.47 11.93 128.58 -9.99 11.72 129.67 -9.09 10.79 127.65 -10.24 10.46 126.69 3 0 9.80-999 ?-999 ?-999 ? O3 GOL D1006 mGLY^D 73 -9.20 13.15 128.13 -8.77 13.19 127.23 -8.83 15.55 128.38 -7.99 15.45 127.48 -9.53 14.32 128.92-999.99-999.99-999.99 1 0 9.48-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 74 -9.18 16.70 128.93 -9.88 16.63 129.64 -8.57 18.91 129.70 -9.49 18.90 130.52 -8.59 17.96 128.51 -9.40 18.56 127.35 3 0 7.08-999 ?-999 ?-999 ? O ACY D1004 mCYH^D 75 -7.51 19.70 129.80 -6.82 19.58 129.09 -7.34 22.07 130.30 -6.91 22.26 129.16 -7.39 20.67 130.89 -6.13 20.39 131.72 2 0 7.69-999 ?-999 ?-999 ? O ACY D1004 mMETD 76 -7.76 23.04 131.09 -8.04 22.76 132.01 -7.78 25.39 131.79 -8.46 25.17 132.79 -7.80 24.42 130.62 -9.08 24.61 129.80 2 0 -7.18-999 ?-999 ?-999 ? O ACY D1004s mLEU^D 77 -7.00 26.45 131.67 -6.47 26.50 130.82 -7.64 28.72 132.27 -7.33 29.23 131.19 -6.94 27.45 132.73 -5.49 27.80 133.09 3 0 10.13-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 78 -8.57 29.22 133.07 -8.74 28.67 133.89 -8.59 31.55 133.59 -8.21 31.32 134.74 -9.27 30.46 132.77 -10.74 30.39 133.20 3 0 10.73-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 79 -8.42 32.73 133.00 -8.71 32.77 132.05 -8.38 35.17 133.22 -8.95 35.23 132.12 -7.83 33.85 133.74 -6.28 33.80 133.71 3 0 14.39-999 ?-999 ?-999 ? O ACY D1004 mALA^D 80 -8.25 36.22 134.02 -7.76 36.03 134.88 -10.27 37.42 133.38 -10.80 38.10 132.50 -8.78 37.54 133.67 -8.05 38.11 132.45 2 0 17.11-999 ?-999 ?-999 ? O ACY D1004 mALA^D 81 -10.95 36.57 134.14 -10.39 36.11 134.84 -13.27 37.26 134.79 -13.10 37.39 136.00 -12.38 36.33 133.96 -12.70 34.88 134.28 2 0 15.47-999 ?-999 ?-999 ? O ACY D1004 mALA^D 82 -14.24 37.88 134.12 -14.26 37.66 133.14 -16.41 38.94 133.88 -16.42 38.50 132.74 -15.19 38.78 134.77 -14.53 40.14 135.00 2 0 18.03-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 83 -17.46 39.57 134.40 -17.35 39.87 135.35 -18.33 40.69 132.46 -17.38 41.47 132.54 -18.66 39.77 133.61-999.99-999.99-999.99 1 0 19.07-999 ?-999 ?-999 ? O ACY D1004 mILE^D 84 -19.11 40.61 131.38 -19.85 39.94 131.45 -18.93 42.93 130.52 -18.36 43.74 129.79 -18.87 41.45 130.21 -19.88 41.15 129.07 3 0 19.81-999 ?-999 ?-999 ? O ACY D1004 mARG^D 85 -19.61 43.29 131.60 -20.03 42.54 132.10 -18.77 45.01 133.16 -18.88 46.06 133.80 -19.71 44.70 132.00 -21.15 45.03 132.40 2 0 23.45-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 86 -17.84 44.10 133.42 -17.86 43.29 132.83 -17.35 43.81 135.85 -16.69 44.06 136.86 -16.88 44.30 134.49-999.99-999.99-999.99 1 0 23.19-999 ?-999 ?-999 ? O ACY D1004 mGLU^D 87 -18.46 43.08 135.88 -18.89 42.94 134.98 -18.12 41.46 137.70 -17.41 40.77 136.96 -18.99 42.57 137.13 -20.41 42.02 136.95 2 0 23.03-999 ?-999 ?-999 ? O ACY D1004 mASP^D 88 -18.17 41.29 139.01 -18.75 41.94 139.50 -18.02 38.94 139.07 -19.23 38.81 138.92 -17.44 40.22 139.67 -17.70 40.24 141.18 2 0 22.04-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 89 -17.15 37.98 138.74 -16.20 38.19 138.94 -18.73 36.03 138.89 -19.50 35.28 138.29 -17.60 36.73 138.13 -16.42 35.77 138.00 3 0 18.43-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 90 -18.83 36.28 140.19 -18.17 36.93 140.55 -21.03 36.49 141.38 -21.82 36.13 142.26 -19.86 35.61 140.98 -19.21 34.97 142.20 3 0 20.09-999 ?-999 ?-999 ? O ACY D1004 mASP^D 91 -21.17 37.63 140.70 -20.45 37.78 140.02 -23.57 37.85 140.59 -23.66 37.21 139.55 -22.26 38.55 140.96 -22.09 39.81 140.11 2 0 22.86-999 ?-999 ?-999 ? OXT ACY D1004 mPRO^D 92 -24.59 37.95 141.46 -24.38 38.50 142.27 -26.58 37.70 139.92 -27.45 36.97 139.44 -25.90 37.32 141.24 -26.71 37.78 142.45 3 0 23.46-999 ?-999 ?-999 ? OXT ACY D1004 mSER^D 93 -26.19 38.84 139.35 -25.47 39.32 139.85 -26.34 38.53 136.87 -26.95 38.65 135.81 -26.79 39.31 138.11 -26.49 40.80 137.91 2 0 23.55-999 ?-999 ?-999 ? OXT ACY D1004 mLEU^D 94 -25.28 37.75 137.01 -24.87 37.74 137.92 -25.52 35.64 135.74 -25.93 35.04 136.74 -24.78 36.97 135.88 -23.28 36.71 136.03 3 0 19.82-999 ?-999 ?-999 ? OXT ACY D1004 mARG^D 95 -25.68 35.19 134.51 -25.30 35.78 133.80 -25.67 32.75 134.91 -24.45 32.76 135.08 -26.36 33.93 134.23 -26.42 33.71 132.71 2 0 17.70-999 ?-999 ?-999 ? OXT ACY D1004 mLYS^D 96 -26.46 31.76 135.30 -27.43 31.91 135.11 -24.99 29.82 135.02 -25.20 29.78 133.81 -25.94 30.56 135.95 -27.07 29.60 136.32 2 0 16.19-999 ?-999 ?-999 ? OXT ACY D1004 mARG^D 97 -23.97 29.21 135.60 -23.92 29.33 136.59 -22.94 27.05 135.46 -23.00 26.91 136.68 -23.00 28.44 134.84 -21.63 29.13 134.88 2 0 12.63-999 ?-999 ?-999 ? OXT ACY D1004 mTHR^D 98 -22.83 26.03 134.61 -22.76 26.31 133.65 -21.68 23.82 134.46 -21.75 22.59 134.43 -22.82 24.65 135.05 -24.15 23.97 134.67 2 0 11.14-999 ?-999 ?-999 ? OXT ACY D1004 mGLY^D 99 -20.64 24.49 133.99 -20.69 25.49 134.07 -19.69 23.49 131.92 -18.83 22.86 131.31 -19.52 23.77 133.40-999.99-999.99-999.99 1 0 7.77-999 ?-999 ?-999 ? OXT ACY D1004 mTHR^D 100 -20.80 23.95 131.34 -21.42 24.43 131.96 -20.29 24.84 129.17 -20.53 26.03 129.37 -21.06 23.75 129.91 -22.56 23.86 129.61 2 0 6.36-999 ?-999 ?-999 ? OXT ACY D1004 mTYR^D 101 -19.37 24.42 128.31 -19.34 23.43 128.20 -19.07 26.63 127.00 -18.52 27.71 127.22 -18.49 25.35 127.59 -17.70 24.59 126.52 3 0 -4.52-999 ?-999 ?-999 ? OXT ACY D1004s mPRO^D 102 -20.18 26.54 126.24 -20.55 25.62 126.12 -21.09 28.85 126.68 -21.16 30.03 126.33 -20.74 27.76 125.66 -21.97 27.25 124.92 3 0 7.84-999 ?-999 ?-999 ? OXT ACY D1004 mGLU^D 103 -21.30 28.45 127.93 -21.21 27.46 128.07 -20.43 30.27 129.28 -20.57 31.38 129.78 -21.64 29.39 128.99 -22.04 28.65 130.26 2 0 9.82-999 ?-999 ?-999 ? OXT ACY D1004 mTYR^D 104 -19.25 29.76 128.96 -19.29 28.85 128.54 -17.49 31.26 128.01 -16.97 32.36 128.17 -18.01 30.48 129.21 -16.96 29.50 129.71 3 0 9.26-999 ?-999 ?-999 ? O ACY D1004 mHIS^D 105 -17.63 30.71 126.80 -18.09 29.82 126.78 -18.18 32.18 124.83 -17.84 33.02 124.00 -17.13 31.42 125.62 -16.36 30.46 124.70 3 0 9.55-999 ?-999 ?-999 ? O ACY D1004 mSER^D 106 -19.45 31.92 125.11 -19.58 31.23 125.82 -21.66 32.97 125.39 -22.84 32.89 125.05 -20.54 32.59 124.42 -21.10 31.68 123.32 2 0 12.07-999 ?-999 ?-999 ? OXT ACY D1004 mGLY^D 107 -21.28 33.40 126.59 -20.29 33.44 126.73 -22.18 35.26 127.94 -22.06 36.10 127.05 -22.26 33.79 127.59-999.99-999.99-999.99 1 0 13.66-999 ?-999 ?-999 ? OXT ACY D1004 mASP^D 108 -22.24 35.59 129.23 -22.35 34.81 129.85 -20.87 37.31 130.40 -20.85 38.20 131.26 -22.16 36.98 129.65 -23.37 37.37 130.51 2 0 16.73-999 ?-999 ?-999 ? OXT ACY D1004 mILE^D 109 -19.81 36.58 130.10 -19.96 35.86 129.42 -17.43 36.97 129.70 -17.60 36.56 128.55 -18.52 36.84 130.75 -18.11 35.72 131.74 3 0 15.51-999 ?-999 ?-999 ? O ACY D1004 mASN^D 110 -16.31 37.57 130.10 -16.35 37.92 131.04 -14.04 36.96 129.99 -14.03 36.94 131.22 -15.14 37.69 129.24 -14.70 39.15 129.07 2 0 15.33-999 ?-999 ?-999 ? O ACY D1004 mALA^D 111 -13.10 36.37 129.26 -13.22 36.45 128.27 -11.04 35.13 128.86 -11.40 34.96 127.69 -12.00 35.67 129.89 -12.53 34.53 130.75 2 0 13.51-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 112 -9.81 34.89 129.29 -9.65 35.16 130.24 -8.77 32.84 128.94 -8.96 32.60 130.13 -8.80 34.28 128.44 -7.44 34.95 128.65 3 0 12.76-999 ?-999 ?-999 ? O ACY D1004 mHIS^D 113 -8.61 31.88 128.04 -8.54 32.18 127.09 -7.50 29.74 127.67 -7.49 29.78 126.44 -8.54 30.49 128.48 -9.92 29.80 128.44 3 0 9.56-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 114 -6.61 29.06 128.38 -6.74 29.10 129.37 -5.66 26.84 128.02 -5.59 26.41 129.17 -5.53 28.33 127.74 -4.18 28.86 128.24 3 0 10.01-999 ?-999 ?-999 ? O ACY D1004 mSER^D 115 -5.86 26.07 126.96 -5.90 26.56 126.08 -4.67 23.94 126.86 -3.87 24.36 126.02 -6.00 24.63 127.09 -7.05 24.11 126.10 2 0 7.97-999 ?-999 ?-999 ? O ACY D1004 mTYR^D 116 -4.43 22.89 127.63 -5.17 22.70 128.28 -3.64 20.66 127.83 -4.69 20.42 128.42 -3.22 22.10 127.54 -2.17 22.62 128.54 3 0 10.52-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 117 -2.81 19.70 127.42 -1.95 20.03 127.03 -4.54 18.13 126.89 -5.49 17.65 127.51 -3.16 18.29 127.54 -3.20 17.80 128.99 3 0 11.41-999 ?-999 ?-999 ? O ACY D1004 mARG^D 118 -4.65 18.58 125.65 -3.81 18.98 125.27 -5.92 17.06 124.34 -5.41 16.82 123.24 -5.90 18.47 124.91 -5.92 19.50 123.78 2 0 9.07-999 ?-999 ?-999 ? O ACY D1004 mARG^D 119 -6.50 16.12 125.09 -6.89 16.46 125.94 -7.91 14.09 124.84 -8.01 12.90 125.13 -6.53 14.72 124.67 -5.51 13.92 125.48 2 0 10.87-999 ?-999 ?-999 ? CH3 ACY D1004 mLYS^D 120 -8.97 14.87 124.68 -8.75 15.82 124.44 -10.84 13.63 123.61 -11.47 12.57 123.72 -10.34 14.38 124.84 -11.28 15.55 125.16 2 0 8.74-999 ?-999 ?-999 ? CH3 ACY D1004 mTYR^D 121 -10.56 14.18 122.43 -10.03 15.03 122.49 -9.83 13.06 120.35 -8.69 13.51 120.48 -10.99 13.59 121.18 -11.79 14.62 120.38 3 0 9.86-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^D 122 -10.12 12.09 119.49 -11.08 11.82 119.48 -8.39 12.54 117.82 -7.17 12.49 117.63 -9.10 11.48 118.64 -9.74 10.45 117.73 2 0 13.39-999 ?-999 ?-999 ? CH3 ACY D1004 mGLU^D 123 -9.16 13.50 117.33 -10.13 13.40 117.57 -7.58 15.37 117.29 -6.54 15.73 116.75 -8.65 14.58 116.51 -9.81 15.50 116.15 2 0 12.63-999 ?-999 ?-999 ? CH3 ACY D1004 mGLU^D 124 -7.85 15.63 118.56 -8.73 15.27 118.88 -5.69 15.54 119.73 -4.57 16.05 119.74 -6.93 16.37 119.40 -7.62 16.80 120.70 2 0 10.95-999 ?-999 ?-999 ? CH3 ACY D1004 mARG^D 125 -5.89 14.25 119.99 -6.85 13.95 119.93 -3.84 13.14 119.14 -2.68 12.77 119.33 -4.78 13.38 120.33 -5.29 12.03 120.86 2 0 13.83-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^D 126 -4.35 13.36 117.94 -5.29 13.68 117.94 -2.57 14.27 116.41 -1.66 14.09 115.60 -3.57 13.15 116.72 -4.51 12.95 115.54 2 0 16.30-999 ?-999 ?-999 ? CH3 ACY D1004 mPHE^D 127 -2.74 15.42 117.04 -3.54 15.43 117.66 -1.93 17.33 118.14 -2.86 18.10 118.35 -1.84 16.55 116.84 -2.30 17.40 115.66 3 0 16.00-999 ?-999 ?-999 ? CH3 ACY D1004 mARG^D 128 -0.94 17.14 119.00 -0.20 16.55 118.66 -0.46 19.17 120.46 0.73 19.47 120.29 -0.95 17.75 120.32 -0.23 16.80 121.27 2 0 14.99-999 ?-999 ?-999 ? CH3 ACY D1004 mTHR^D 129 -1.40 20.03 120.80 -2.30 19.62 120.93 -1.78 22.03 122.21 -2.59 21.38 122.87 -1.14 21.45 120.96 -1.72 22.23 119.77 2 0 13.97-999 ?-999 ?-999 ? O ACY D1004 mCYH^D 130 -1.39 23.26 122.52 -0.67 23.61 121.92 -2.54 25.20 122.89 -1.89 25.76 122.00 -1.94 24.02 123.64 -0.83 24.52 124.57 2 0 12.31-999 ?-999 ?-999 ? O ACY D1004 mASN^D 131 -3.77 25.57 123.22 -4.17 25.04 123.97 -4.88 27.79 123.47 -5.36 27.54 124.57 -4.46 26.66 122.53 -5.73 26.13 121.83 2 0 11.03-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 132 -4.69 29.04 123.03 -4.26 29.09 122.13 -6.30 30.85 123.12 -6.23 31.23 121.95 -5.09 30.21 123.81 -3.97 31.24 123.90 3 0 11.92-999 ?-999 ?-999 ? O ACY D1004 mARG^D 133 -7.40 30.95 123.86 -7.30 30.59 124.79 -9.00 32.78 124.15 -8.61 32.92 125.31 -8.64 31.53 123.35 -9.80 30.54 123.49 2 0 10.89-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 134 -9.76 33.67 123.51 -9.97 33.44 122.56 -11.73 35.01 123.94 -12.19 34.96 122.80 -10.22 34.89 124.16 -9.54 36.14 123.59 2 0 13.08-999 ?-999 ?-999 ? O ACY D1004 mSER^D 135 -12.47 35.15 125.03 -11.95 35.15 125.88 -14.34 36.54 125.73 -13.52 37.10 126.45 -13.93 35.27 124.97 -14.58 34.04 125.61 2 0 12.83-999 ?-999 ?-999 ? O ACY D1004 mARG^D 136 -15.59 36.99 125.59 -15.76 37.82 126.12 -16.24 36.31 123.29 -15.63 37.24 122.78 -16.63 36.35 124.76 -17.95 37.13 124.91 2 0 14.23-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 137 -16.60 35.23 122.61 -17.09 34.53 123.13 -15.54 33.87 120.77 -15.42 33.59 119.58 -16.28 35.12 121.19-999.99-999.99-999.99 1 0 13.70-999 ?-999 ?-999 ? CH3 ACY D1004 mPHE^D 138 -15.02 33.11 121.74 -15.17 33.45 122.67 -13.27 32.12 120.32 -13.20 31.37 119.35 -14.31 31.88 121.43 -15.31 30.82 120.96 3 0 10.43-999 ?-999 ?-999 ? CH3 ACY D1004 mHIS^D 139 -12.47 33.17 120.48 -12.62 33.68 121.32 -10.12 32.82 119.73 -9.54 32.94 120.81 -11.45 33.52 119.49 -11.22 35.03 119.49 3 0 13.06-999 ?-999 ?-999 ? CH3 ACY D1004 mLEU^D 140 -9.63 32.10 118.73 -10.21 32.06 117.92 -7.29 32.51 118.65 -7.14 33.03 117.54 -8.34 31.43 118.86 -8.19 30.34 117.79 3 0 12.78-999 ?-999 ?-999 ? CH3 ACY D1004 mALA^D 141 -6.56 32.85 119.71 -6.78 32.33 120.53 -4.13 33.39 119.34 -3.37 34.04 118.63 -5.54 33.89 119.64 -5.53 34.68 120.94 2 0 15.74-999 ?-999 ?-999 ? O ACY D1004 mALA^D 142 -3.78 32.24 119.90 -4.49 31.81 120.46 -2.45 30.17 119.92 -3.38 29.62 120.52 -2.44 31.67 119.69 -1.43 32.34 120.63 2 0 16.18-999 ?-999 ?-999 ? O ACY D1004 mMETD 143 -1.40 29.50 119.45 -0.70 30.08 119.03 0.14 27.60 119.51 0.99 28.23 118.88 -1.31 28.06 119.56 -2.10 27.43 118.42 2 0 15.43-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 144 0.43 26.50 120.20 -0.33 26.09 120.69 1.76 24.47 120.45 0.80 23.96 121.00 1.79 25.97 120.19-999.99-999.99-999.99 1 0 17.24-999 ?-999 ?-999 ? O ACY D1004 mALA^D 145 2.82 23.76 120.06 3.53 24.29 119.60 2.91 22.05 121.80 3.44 22.85 122.57 2.86 22.32 120.29 4.09 21.72 119.61 2 0 17.86-999 ?-999 ?-999 ? O ACY D1004 mASP^D 146 2.35 20.92 122.21 1.97 20.37 121.46 3.28 19.39 123.92 3.12 18.27 123.43 2.28 20.51 123.62 0.86 20.03 123.93 2 0 16.47-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 147 4.31 19.66 124.74 4.31 20.60 125.09 4.88 17.61 126.11 5.57 16.62 126.33 5.33 18.68 125.10 6.45 19.55 125.66 3 0 19.25-999 ?-999 ?-999 ? CH3 ACY B1002 mLEU^D 148 3.71 17.83 126.73 3.25 18.67 126.45 2.92 15.53 127.08 2.27 15.45 126.03 3.19 16.89 127.72 1.91 17.44 128.35 3 0 17.85-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 149 3.41 14.45 127.70 3.91 14.65 128.54 1.89 12.52 127.64 1.15 13.18 128.36 3.21 13.10 127.16 4.39 12.34 127.75 3 0 19.40-999 ?-999 ?-999 ? O ACY D1004 mSER^D 150 1.61 11.28 127.24 2.26 10.89 126.60 0.83 10.16 129.12 2.02 10.08 129.42 0.41 10.60 127.71 0.09 9.40 126.81 2 0 16.93-999 ?-999 ?-999 ? O3 GOL D1006 mPRO^D 151 -0.14 9.87 130.00 -1.07 9.97 129.66 1.21 8.32 131.51 2.04 8.33 132.42 0.20 9.45 131.37 -1.16 9.10 131.97 3 0 15.28-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 152 1.14 7.34 130.61 0.44 7.45 129.91 3.53 6.59 130.69 4.34 5.93 131.35 2.06 6.21 130.68 1.76 5.21 129.54 2 0 17.53-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 153 3.88 7.67 129.99 3.11 8.12 129.53 5.58 9.37 130.76 6.69 9.89 130.70 5.27 8.14 129.91 5.65 8.46 128.46 2 0 19.56-999 ?-999 ?-999 ? CH3 ACY B1002 mALA^D 154 4.62 9.84 131.54 3.77 9.32 131.52 5.89 10.93 133.46 6.13 9.86 134.04 4.83 11.03 132.37 3.50 11.46 132.99 2 0 19.64-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 155 6.54 12.06 133.72 6.28 12.81 133.11 7.03 13.43 135.53 7.66 14.50 135.54 7.55 12.21 134.77 8.94 12.47 134.18 2 0 21.07-999 ?-999 ?-999 ? CH3 ACY B1002 mSER^D 156 5.86 13.26 136.13 5.48 12.34 136.03 5.82 14.68 138.20 6.51 13.86 138.81 5.18 14.33 136.86 3.71 13.95 137.08 2 0 20.30-999 ?-999 ?-999 ? O3 GOL D1006 mPRO^D 157 5.57 15.90 138.69 6.02 16.06 139.57 5.48 17.80 137.05 6.71 17.80 137.00 4.73 16.91 138.04 4.19 17.71 139.22 3 0 20.78-999 ?-999 ?-999 ? O3 GOL D1006 mTYR^D 158 4.72 18.57 136.28 3.74 18.45 136.43 5.07 20.92 135.84 4.04 21.20 136.45 5.28 19.50 135.30 4.59 19.33 133.95 3 0 20.98-999 ?-999 ?-999 ? O ACY D1004 mARG^D 159 6.05 21.79 135.62 6.83 21.41 135.11 5.36 24.10 135.06 5.96 24.40 134.03 5.99 23.17 136.09 7.40 23.66 136.45 2 0 21.72-999 ?-999 ?-999 ? O ACY D1004 mMETD 160 4.14 24.55 135.35 3.79 24.23 136.22 3.61 26.90 134.84 3.55 27.24 136.02 3.41 25.43 134.45 1.92 25.10 134.50 2 0 18.90-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 161 3.83 27.76 133.86 3.87 27.36 132.94 3.33 30.04 133.08 3.59 29.89 131.88 4.02 29.18 134.14 5.51 29.55 134.22 2 0 20.23-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 162 2.47 30.93 133.54 2.39 30.95 134.54 1.94 33.29 133.00 1.83 33.69 134.15 1.71 31.81 132.66 0.22 31.51 132.82 3 0 18.85-999 ?-999 ?-999 ? O ACY D1004 mILE^D 163 2.23 34.09 131.99 2.31 33.63 131.10 1.25 36.26 131.56 0.88 35.98 130.42 2.42 35.52 132.19 3.73 36.04 131.53 3 0 21.32-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 164 0.65 37.18 132.31 1.03 37.26 133.23 -0.13 39.44 132.19 -0.08 39.80 133.36 -0.47 38.00 131.83 -1.78 37.59 132.51 2 0 20.88-999 ?-999 ?-999 ? O ACY D1004 mASP^D 165 0.09 40.28 131.18 0.00 39.87 130.27 -0.21 42.52 130.34 0.37 42.73 129.26 0.43 41.68 131.42 1.96 41.84 131.42 2 0 24.16-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 166 -1.41 43.01 130.63 -1.73 42.80 131.56 -2.34 42.93 128.43 -2.80 41.79 128.52 -2.17 43.79 129.68 -1.47 45.12 129.38 2 0 24.28-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 167 -1.96 43.45 127.26 -1.57 44.37 127.30 -1.26 41.43 125.91 -1.58 40.53 125.13 -2.14 42.67 126.05-999.99-999.99-999.99 1 0 23.18-999 ?-999 ?-999 ? O ACY D1004 mTYR^D 168 -0.18 41.37 126.68 -0.08 42.14 127.31 0.46 38.99 127.38 0.09 39.05 128.55 0.77 40.26 126.59 2.16 40.75 127.00 3 0 22.84-999 ?-999 ?-999 ? O ACY D1004 mVAL^D 169 0.62 37.84 126.72 0.90 37.96 125.77 1.56 35.60 126.89 1.90 35.55 125.71 0.42 36.53 127.34 -0.92 35.87 126.90 3 0 19.84-999 ?-999 ?-999 ? O ACY D1004 mHIS^D 170 2.14 34.87 127.84 1.78 35.03 128.76 3.02 32.69 128.38 2.67 32.78 129.56 3.22 33.93 127.54 4.59 34.57 127.86 3 0 20.38-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 171 3.22 31.52 127.78 3.51 31.59 126.83 4.21 29.33 128.28 4.71 29.18 127.17 3.02 30.26 128.49 1.74 29.59 127.97 3 0 18.47-999 ?-999 ?-999 ? O ACY D1004 mSER^D 172 4.67 28.71 129.37 4.18 28.93 130.21 5.55 26.57 130.19 4.81 26.65 131.17 5.79 27.78 129.29 7.09 28.47 129.73 2 0 20.31-999 ?-999 ?-999 ? O ACY D1004 mILE^D 173 6.16 25.45 129.83 6.70 25.54 128.99 7.49 23.74 130.84 8.25 23.52 129.89 6.06 24.22 130.60 5.28 23.13 129.83 3 0 20.17-999 ?-999 ?-999 ? O ACY D1004 mASN^D 174 7.85 23.60 132.10 7.13 23.80 132.77 10.23 24.15 131.89 11.34 23.75 131.54 9.20 23.17 132.47 9.47 21.74 131.98 2 0 22.40-999 ?-999 ?-999 ? CH3 ACY B1002 mGLY^D 175 9.83 25.41 131.79 8.90 25.59 132.09 10.75 26.58 129.76 11.30 27.55 129.23 10.73 26.43 131.27-999.99-999.99-999.99 1 0 23.07-999 ?-999 ?-999 ? CH3 ACY B1002 mLEU^D 176 10.15 25.63 129.05 9.74 24.90 129.59 8.96 26.56 127.11 7.81 26.29 127.43 10.12 25.69 127.59 9.95 24.28 127.00 3 0 21.11-999 ?-999 ?-999 ? CH3 ACY B1002 mPRO^D 177 9.26 27.62 126.34 10.23 27.75 126.14 7.25 27.66 124.96 7.71 26.91 124.10 8.19 28.48 125.84 8.94 29.54 125.04 3 0 22.70-999 ?-999 ?-999 ? O ACY D1004 mILE^D 178 5.95 27.79 125.18 5.71 28.43 125.92 4.27 27.95 123.38 4.12 27.60 122.21 4.96 27.05 124.40 3.89 26.42 125.31 3 0 19.36-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 179 3.84 29.12 123.85 4.01 29.27 124.82 3.19 31.44 123.64 3.40 31.55 124.84 3.18 30.08 122.98 1.72 29.66 122.71 3 0 18.89-999 ?-999 ?-999 ? O ACY D1004 mGLU^D 180 2.99 32.48 122.85 2.90 32.26 121.88 2.03 34.64 122.45 1.82 34.26 121.29 2.91 33.83 123.38 4.30 34.48 123.52 2 0 20.38-999 ?-999 ?-999 ? O ACY D1004 mTRP^D 181 1.49 35.74 122.96 1.76 35.95 123.89 0.50 37.97 122.66 0.63 38.23 123.86 0.57 36.54 122.16 -0.82 35.92 122.25 3 0 20.53-999 ?-999 ?-999 ? O ACY D1004 mMETD 182 0.30 38.91 121.74 0.27 38.57 120.80 -1.17 40.81 121.53 -1.30 41.02 120.33 0.15 40.31 122.11 1.30 41.17 121.56 2 0 23.01-999 ?-999 ?-999 ? O ACY D1004 mASP^D 183 -2.15 40.96 122.41 -1.90 40.72 123.35 -3.33 42.92 121.68 -2.86 43.69 122.50 -3.48 41.44 122.03 -4.43 41.28 123.22 2 0 21.99-999 ?-999 ?-999 ? O ACY D1004 mASP^D 184 -3.74 43.31 120.48 -4.11 42.58 119.89 -4.83 45.55 120.56 -4.85 46.77 120.40 -3.64 44.72 120.09 -3.48 44.86 118.57 2 0 25.25-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 185 -5.82 44.88 121.15 -5.68 43.89 121.23 -7.98 46.04 120.59 -8.89 46.81 120.89 -6.99 45.58 121.65-999.99-999.99-999.99 1 0 24.52-999 ?-999 ?-999 ? O ACY D1004 mSER^D 186 -7.82 45.57 119.35 -7.05 44.94 119.24 -9.11 44.80 117.37 -9.94 44.96 116.48 -8.72 45.96 118.28 -8.09 47.07 117.43 2 0 25.42-999 ?-999 ?-999 ? O ACY D1004 mTHR^D 187 -8.50 43.64 117.59 -7.85 43.65 118.34 -9.95 41.66 117.37 -10.85 41.21 116.65 -8.81 42.47 116.77 -7.56 41.58 116.62 2 0 22.73-999 ?-999 ?-999 ? CH3 ACY D1004 mTYR^D 188 -9.91 41.49 118.68 -9.12 41.92 119.13 -11.47 41.57 120.58 -11.69 41.05 121.67 -10.94 40.74 119.40 -10.36 39.42 119.94 3 0 19.84-999 ?-999 ?-999 ? CH3 ACY D1004 mGLY^D 189 -11.66 42.87 120.35 -11.42 43.18 119.43 -11.12 44.21 122.38 -9.95 43.84 122.27 -12.17 43.73 121.40-999.99-999.99-999.99 1 0 21.90-999 ?-999 ?-999 ? O ACY D1004 mPRO^D 190 -11.51 45.03 123.36 -12.48 45.25 123.34 -9.77 44.51 125.10 -10.24 43.40 125.35 -10.60 45.57 124.37 -11.53 46.32 125.32 3 0 23.33-999 ?-999 ?-999 ? O ACY D1004 mVAL^D 191 -8.54 44.88 125.45 -8.29 45.80 125.16 -8.28 43.70 127.55 -8.84 44.62 128.17 -7.66 43.98 126.18 -6.27 44.63 126.36 3 0 22.23-999 ?-999 ?-999 ? O ACY D1004 mLEU^D 192 -8.23 42.45 128.00 -7.78 41.81 127.37 -7.69 42.35 130.35 -6.50 42.28 130.04 -8.77 42.08 129.31 -9.18 40.59 129.33 3 0 20.23-999 ?-999 ?-999 ? O ACY D1004 mTHR^D 193 -8.09 42.65 131.58 -9.08 42.62 131.72 -7.14 42.10 133.86 -6.41 41.12 133.94 -7.12 42.98 132.61 -7.26 44.47 133.02 2 0 22.15-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 194 -7.97 42.47 134.84 -8.49 43.30 134.63 -9.21 40.69 136.01 -9.99 40.68 135.06 -8.09 41.73 136.09 -8.40 42.70 137.24 2 0 21.93-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 195 -9.29 39.81 137.02 -8.60 39.91 137.73 -10.01 37.53 137.80 -8.96 37.42 138.44 -10.33 38.80 137.02-999.99-999.99-999.99 1 0 19.37-999 ?-999 ?-999 ? O ACY D1004 mLYS^D 196 -10.93 36.57 137.75 -11.73 36.79 137.20 -9.92 34.34 137.61 -9.79 34.51 136.40 -10.74 35.31 138.46 -12.09 34.65 138.76 2 0 17.40-999 ?-999 ?-999 ? O ACY D1004 mILE^D 197 -9.38 33.33 138.27 -9.54 33.35 139.26 -9.37 30.98 137.92 -9.81 30.78 139.06 -8.62 32.27 137.60 -7.18 32.18 138.15 3 0 15.26-999 ?-999 ?-999 ? O ACY D1004 mGLY^D 198 -9.55 30.12 136.92 -9.15 30.39 136.05 -9.64 27.67 136.46 -8.93 27.82 135.46 -10.27 28.88 137.14-999.99-999.99-999.99 1 0 12.45-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 199 -9.92 26.49 137.01 -10.53 26.55 137.80 -10.49 24.39 135.86 -11.39 23.91 136.55 -9.39 25.24 136.49 -8.73 24.46 137.64 3 0 10.80-999 ?-999 ?-999 ? O ACY D1004 mARG^D 200 -10.42 24.22 134.54 -9.65 24.69 134.10 -10.86 22.08 133.38 -9.68 21.95 133.06 -11.41 23.42 133.84 -11.94 24.17 132.61 2 0 -7.30-999 ?-999 ?-999 ? O ACY D1004s mGLN^D 201 -11.73 21.08 133.38 -12.63 21.32 133.73 -12.55 19.19 132.13 -13.70 19.43 132.49 -11.37 19.75 132.91 -11.06 18.80 134.07 2 0 7.01-999 ?-999 ?-999 ? O ACY D1004 mMETD 202 -12.25 18.48 131.06 -11.27 18.44 130.84 -13.18 16.38 130.74 -12.09 15.80 130.74 -13.28 17.82 130.28 -12.99 17.88 128.78 2 0 -5.81-999 ?-999 ?-999 ? OXT ACY D1004s mALA^D 203 -14.30 15.80 131.16 -15.11 16.39 131.12 -13.93 13.50 130.48 -14.15 13.84 129.31 -14.32 14.42 131.63 -15.72 14.07 132.13 2 0 6.25-999 ?-999 ?-999 ? C3 GOL D1006 mPRO^D 204 -13.39 12.31 130.79 -13.17 11.80 129.95 -11.71 11.98 132.64 -11.09 11.11 133.25 -13.12 11.72 132.11 -13.35 10.25 131.86 3 0 4.51-999 ?-999 ?-999 ? C3 GOL D1006 mMETD 205 -11.21 13.19 132.41 -11.82 13.80 131.91 -9.62 13.35 134.34 -10.49 13.58 135.17 -9.87 13.57 132.85 -9.65 15.06 132.55 2 0 6.91-999 ?-999 ?-999 ? O3 GOL D1006 mLYS^D 206 -8.42 12.88 134.68 -7.83 12.66 133.90 -6.65 13.36 136.16 -5.72 12.95 135.46 -8.03 12.72 136.07 -7.97 11.25 136.49 2 0 7.30-999 ?-999 ?-999 ? O3 GOL D1006 mALA^D 207 -6.53 14.38 137.01 -7.36 14.60 137.52 -5.02 15.56 138.59 -5.95 15.67 139.40 -5.26 15.10 137.16 -5.24 16.30 136.22 2 0 10.97-999 ?-999 ?-999 ? O3 GOL D1006 mVAL^D 208 -3.75 15.84 138.89 -3.11 15.71 138.13 -2.71 17.67 140.11 -1.90 17.92 139.21 -3.36 16.30 140.22 -2.36 15.32 140.86 3 0 13.88-999 ?-999 ?-999 ? O3 GOL D1006 mTYR^D 209 -3.08 18.56 141.03 -3.75 18.22 141.68 -1.96 20.25 142.42 -2.45 19.78 143.45 -2.55 19.92 141.06 -3.66 20.94 140.76 3 0 16.84-999 ?-999 ?-999 ? O3 GOL D1006 mARG^D 210 -0.92 21.08 142.42 -0.63 21.37 141.51 0.41 22.85 143.51 0.70 23.28 142.39 -0.28 21.50 143.66 0.76 20.47 144.10 2 0 20.33-999 ?-999 ?-999 ? O3 GOL D1006 mASP^D 211 0.66 23.49 144.64 0.32 23.02 145.45 0.98 25.80 143.64 1.79 26.19 142.79 1.37 24.77 144.68 2.88 24.51 144.60 2 0 23.38-999 ?-999 ?-999 ? O ACY D1004 mPHE^D 212 -0.27 26.25 143.72 -0.79 25.82 144.46 -0.46 28.63 143.40 -0.82 28.95 144.53 -0.83 27.26 142.83 -2.35 27.08 142.78 3 0 20.97-999 ?-999 ?-999 ? O ACY D1004 mALA^D 213 0.27 29.43 142.63 0.49 29.07 141.72 0.55 31.86 142.09 0.57 31.60 140.88 0.68 30.75 143.12 2.11 30.68 143.62 2 0 23.12-999 ?-999 ?-999 ? O ACY D1004 mVAL^D 214 0.43 33.09 142.58 0.43 33.13 143.58 1.29 35.33 142.24 1.22 35.72 143.40 0.33 34.27 141.72 -1.11 34.86 141.74 3 0 23.48-999 ?-999 ?-999 ? O ACY D1004 mHIS^D 215 2.21 35.78 141.39 2.18 35.35 140.49 3.03 37.99 140.82 2.46 37.86 139.74 3.18 36.81 141.77 4.63 36.31 141.66 3 0 26.58-999 ?-999 ?-999 ? O ACY D1004 mGLN^D 216 3.55 39.14 141.23 3.96 39.12 142.13 4.39 40.07 139.18 5.45 39.44 139.32 3.49 40.32 140.38 4.00 41.55 141.14 2 0 28.11-999 ?-999 ?-999 ? O ACY D1004 mALA^D 217 3.98 40.54 138.01 3.09 41.00 138.03 5.69 41.60 136.68 5.20 42.73 136.63 4.80 40.37 136.82 3.92 40.21 135.58 2 0 27.49-999 ?-999 ?-999 ? O ACY D1004 mVAL^D 218 6.99 41.38 136.64 7.27 40.43 136.72 8.55 42.46 135.12 9.36 41.58 134.81 7.93 42.49 136.50 9.05 42.43 137.56 3 0 30.90-999 ?-999 ?-999 ? O ACY D1004 mARG^D 219 8.17 43.41 134.27 7.51 44.06 134.65 10.07 44.14 132.92 10.22 45.25 133.41 8.70 43.47 132.92 7.74 44.25 132.01 2 0 31.20-999 ?-999 ?-999 ? O ACY D1004 mARG^D 220 11.06 43.45 132.36 10.79 42.55 132.01 12.66 44.70 130.97 13.66 45.45 130.90 12.41 43.98 132.29 13.43 42.85 132.48 2 0 34.17-999 ?-999 ?-999 ? O ACY D1004