HEADER UNKNOWN FUNCTION 04-DEC-06 2JB7 COMPND HYPOTHETICAL PROTEIN PAE2307; COMPND 3 CHAIN: A, B, C; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROBACULUM AEROPHILUM; SOURCE 3 ORGANISM_TAXID: 13773; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 6 EXPRESSION_SYSTEM_VECTOR: PET28 AUTHOR K.RAJASEKARAN,J.S.LOTT,J.M.JOHNSTON HET AMP C1168 29 HET AMP A1168 29 HET AMP B1168 29 HET EPE A1169 15 HET EPE C1169 15 HET ACT B1169 4 HET EPE B1170 15 SITE 1 AC1 16 HIS B 27 PHE B 28 ALA B 55 SER B 56 SITE 1 AC2 15 ASN A 20 TRP A 95 ALA A 117 ASN A 118 SITE 1 AC3 19 PHE A 28 GLU A 54 ALA A 55 SER A 56 SITE 1 AC4 6 GLN A 17 GLY A 18 ASN A 93 ALA A 94 SITE 1 AC5 7 GLY C 18 PRO C 44 ASN C 93 ALA C 94 SITE 1 AC6 5 ARG A 111 ARG B 111 HOH B2109 ARG C 111 SITE 1 AC7 7 PRO A 44 GLY B 18 ASN B 93 ALA B 94 mSER.A 5 21.99 13.14 10.09 21.58 13.22 11.00 24.13 13.14 8.86 24.73 12.33 9.58 22.59 13.03 8.73 21.98 14.07 7.78 2 0 22.41-999 ?-999 ?-999 ? O ACT B1169 mILE.A 6 24.76 14.11 8.19 24.16 14.63 7.58 26.48 15.87 8.56 26.07 16.71 7.77 26.19 14.38 8.35 27.01 13.92 7.14 3 0 19.40-999 ?-999 ?-999 ? O ACT B1169 mLYS^A 7 27.21 16.20 9.63 27.45 15.43 10.22 29.10 17.68 9.58 29.89 16.84 10.02 27.61 17.56 9.91 27.37 17.90 11.38 2 0 19.80-999 ?-999 ?-999 ? OXT ACT B1169 mPHE^A 8 29.45 18.69 8.81 28.67 19.21 8.45 31.26 20.17 9.38 30.49 21.10 9.62 30.84 19.02 8.51 31.03 19.35 7.03 3 0 17.38-999 ?-999 ?-999 ? OXT ACT B1169 mGLU^A 9 32.49 20.09 9.85 32.99 19.28 9.54 34.48 21.36 10.22 35.15 20.46 9.70 33.07 21.05 10.74 33.15 20.39 12.09 2 0 17.86-999 ?-999 ?-999 ? OXT ACT B1169 mLEU^A 10 34.90 22.61 10.37 34.22 23.21 10.77 37.06 23.33 11.20 36.64 24.10 12.06 36.23 23.05 9.98 36.15 24.34 9.18 3 0 17.20-999 ?-999 ?-999 ? OXT ACT B1169 mILE^A 11 38.23 22.71 11.28 38.42 22.08 10.53 40.40 23.65 11.88 41.11 23.15 11.03 39.16 22.93 12.38 39.64 21.60 13.01 3 0 17.13-999 ?-999 ?-999 ? OXT ACT B1169 mASP^A 12 40.69 24.83 12.44 40.04 25.14 13.13 43.06 25.02 12.83 42.94 24.71 14.02 41.87 25.57 12.06 41.69 27.04 12.42 2 0 15.33-999 ?-999 ?-999 ? O3' AMP A1168 mVAL^A 13 44.21 24.87 12.18 44.20 25.21 11.24 46.39 25.33 13.06 46.91 25.92 12.11 45.37 24.25 12.79 46.02 23.16 11.85 3 0 12.72-999 ?-999 ?-999 ? O3' AMP A1168 mPRO.A 14 46.67 25.62 14.34 46.12 25.15 15.03 49.10 26.00 14.33 49.41 24.89 14.73 47.71 26.58 14.66 47.60 26.73 16.18 3 0 12.59-999 ?-999 ?-999 ? O3' AMP A1168 mILE.A 15 49.93 26.77 13.64 49.54 27.65 13.34 52.23 27.49 13.67 52.40 28.40 12.85 51.28 26.33 13.35 51.49 25.84 11.91 3 0 9.57-999 ?-999 ?-999 ? O3' AMP A1168 mPRO.A 16 52.81 27.48 14.89 52.55 26.72 15.49 54.99 28.49 14.40 55.37 27.44 13.88 53.75 28.51 15.27 54.15 28.14 16.69 3 0 8.59-999 ?-999 ?-999 ? O1S EPE A1169 mGLN.A 17 55.62 29.65 14.27 55.23 30.41 14.80 57.86 28.78 13.85 58.11 28.59 15.05 56.78 29.76 13.42 57.34 31.20 13.44 2 0 -5.65-999 ?-999 ?-999 ? O1S EPE A1169s mGLY.A 18 58.50 28.14 12.88 58.25 28.42 11.95 58.98 25.73 13.41 59.79 24.80 13.63 59.50 27.13 13.17-999.99-999.99-999.99 1 0 -3.21-999 ?-999 ?-999 ? O1S EPE A1169s mTHR.A 19 57.67 25.56 13.40 57.14 26.40 13.31 56.57 23.72 12.17 56.23 24.52 11.26 57.12 24.20 13.52 56.02 24.09 14.60 2 0 5.14-999 ?-999 ?-999 ? C10 EPE A1169 mASN^A 20 56.45 22.39 12.10 56.94 21.88 12.81 54.69 20.77 11.74 54.90 20.31 12.86 55.68 21.71 11.09 56.55 20.95 10.11 2 0 -5.73-999 ?-999 ?-999 ? O2' AMP A1168s mVAL^A 21 53.56 20.55 11.09 53.44 21.07 10.24 52.44 18.42 10.65 52.55 18.60 9.44 52.58 19.61 11.61 51.22 20.29 11.86 3 0 7.67-999 ?-999 ?-999 ? O2' AMP A1168 mILE^A 22 52.24 17.23 11.22 52.35 17.24 12.21 50.61 15.47 11.11 50.55 15.27 12.33 51.89 16.01 10.46 53.04 14.99 10.47 3 0 8.99-999 ?-999 ?-999 ? O2' AMP A1168 mILE^A 23 49.58 15.24 10.30 49.77 15.47 9.34 47.98 13.44 9.99 48.07 13.43 8.77 48.30 14.72 10.79 47.17 15.73 10.62 3 0 10.19-999 ?-999 ?-999 ? OXT ACT B1169 mGLY^A 24 47.60 12.38 10.68 47.58 12.52 11.67 46.26 10.30 10.80 45.65 10.78 11.74 47.25 11.13 10.02-999.99-999.99-999.99 1 0 7.85-999 ?-999 ?-999 ? OXT ACT B1169 mGLN^A 25 46.10 9.07 10.35 46.64 8.87 9.53 45.97 6.79 11.15 46.72 6.36 10.26 45.22 8.10 11.00 44.00 7.91 10.15 2 0 8.31-999 ?-999 ?-999 ? OXT ACT B1169 mALA.A 26 45.77 6.17 12.31 45.14 6.64 12.93 45.38 4.03 13.31 44.17 4.11 12.94 46.43 4.93 12.65 47.60 5.22 13.58 2 0 8.15-999 ?-999 ?-999 ? O1PBAMP B1168 mHIS.A 27 45.84 3.15 14.18 46.84 3.15 14.24 45.88 1.64 16.04 47.08 1.49 15.86 44.99 2.27 14.98 44.30 1.20 14.14 3 0 4.97-999 ?-999 ?-999 ? O5'BAMP B1168 mPHE.A 28 45.26 1.25 17.15 44.30 1.52 17.18 46.74 1.41 19.08 47.47 2.31 18.59 45.91 0.51 18.21 46.80 -0.63 17.64 3 0 -3.32-999 ?-999 ?-999 ? O4' AMP B1168s mILE.A 29 46.67 1.17 20.39 46.13 0.38 20.65 48.89 2.17 21.17 49.47 3.19 21.52 47.37 2.06 21.33 47.02 1.64 22.77 3 0 4.55-999 ?-999 ?-999 ? O1PBAMP B1168 mLYS~A 30 49.51 1.18 20.59 48.91 0.44 20.28 51.39 2.26 19.45 52.58 2.62 19.40 50.95 1.18 20.42 51.39 -0.17 19.94 2 0 7.99-999 ?-999 ?-999 ? O1PBAMP B1168 mTHR~A 31 50.46 2.78 18.67 49.57 2.32 18.74 51.59 5.01 18.49 52.52 5.57 17.91 50.75 3.93 17.80 49.45 4.58 17.27 2 0 7.94-999 ?-999 ?-999 ? O1PBAMP B1168 mVAL~A 32 51.22 5.37 19.70 50.49 4.82 20.10 53.35 6.22 20.60 54.20 7.10 20.38 51.86 6.49 20.35 51.11 6.87 21.66 3 0 9.48-999 ?-999 ?-999 ? O1PBAMP B1168 mGLU~A 33 53.68 5.01 21.05 52.91 4.39 21.21 55.84 4.53 19.97 57.01 4.98 19.87 55.09 4.67 21.28 55.27 3.39 22.08 2 0 12.18-999 ?-999 ?-999 ? O1PBAMP B1168 mASP~A 34 55.21 3.90 18.99 54.27 3.63 19.20 56.22 5.01 17.00 57.31 5.20 16.42 55.93 3.68 17.70 55.19 2.70 16.80 2 0 12.81-999 ?-999 ?-999 ? C2 AMP B1168 mLEU~A 35 55.28 6.00 17.05 54.43 5.76 17.52 56.60 8.08 17.26 57.49 8.67 16.67 55.51 7.31 16.46 54.21 8.17 16.36 3 0 13.58-999 ?-999 ?-999 ? O1PBAMP B1168 mTYR~A 36 56.58 7.98 18.60 55.79 7.49 18.96 58.99 8.04 18.91 59.94 8.81 18.68 57.66 8.55 19.43 57.49 8.15 20.89 3 0 15.62-999 ?-999 ?-999 ? O1PBAMP B1168 mGLU~A 37 59.10 6.73 18.75 58.27 6.21 18.96 60.74 6.55 16.90 61.92 6.84 16.66 60.35 6.13 18.30 60.25 4.62 18.42 2 0 17.58-999 ?-999 ?-999 ? O1PBAMP B1168 mALA~A 38 59.78 6.62 15.98 58.87 6.38 16.31 60.68 8.41 14.61 61.65 8.73 13.88 60.08 7.01 14.62 58.81 6.91 13.77 2 0 16.16-999 ?-999 ?-999 ? C2 EPE A1169 mLEU~A 39 60.16 9.27 15.47 59.44 8.91 16.06 62.02 10.72 16.16 62.94 11.27 15.59 60.65 10.65 15.49 59.64 11.55 16.19 3 0 12.95-999 ?-999 ?-999 ? C2 EPE A1169 mVAL~A 40 62.16 10.18 17.37 61.38 9.65 17.71 64.63 9.68 17.43 65.78 10.12 17.56 63.44 10.39 18.08 63.25 10.02 19.58 3 0 13.84-999 ?-999 ?-999 ? C3 EPE A1169 mTHR~A 41 64.37 8.63 16.65 63.40 8.41 16.54 65.75 8.38 14.61 66.60 7.82 13.94 65.45 7.88 16.02 65.19 6.34 15.96 2 0 15.03-999 ?-999 ?-999 ? C3 EPE A1169 mSER.A 42 65.03 9.40 14.16 64.35 9.73 14.81 66.22 11.13 12.79 67.04 11.23 11.85 65.25 9.97 12.83 63.90 10.39 12.21 2 0 12.20-999 ?-999 ?-999 ? C3 EPE A1169 mVAL.A 43 66.13 12.03 13.77 65.47 11.80 14.48 67.43 13.51 15.20 66.60 13.59 16.09 66.96 13.24 13.78 66.12 14.45 13.31 3 0 9.32-999 ?-999 ?-999 ? C3 EPE A1169 mPRO.A 44 68.75 13.62 15.42 69.33 13.59 14.60 68.63 14.97 17.60 68.24 14.79 18.74 69.21 13.78 16.83 70.73 13.90 16.70 3 0 -9.85-999 ?-999 ?-999 ? C8 EPE A1169s mGLY.A 45 68.50 16.12 16.98 68.72 16.10 16.00 66.55 17.53 17.82 66.07 18.59 18.25 68.05 17.29 17.80-999.99-999.99-999.99 1 0 7.09-999 ?-999 ?-999 ? C8 EPE A1169 mVAL.A 46 65.78 16.56 17.34 66.23 15.67 17.19 63.66 17.13 18.34 63.90 16.48 19.37 64.39 16.83 17.06 63.70 15.66 16.32 3 0 7.79-999 ?-999 ?-999 ? C8 EPE A1169 mLYS^A 47 62.76 18.11 18.25 62.77 18.59 17.38 60.44 18.16 18.82 60.11 18.49 17.70 61.84 18.45 19.32 61.96 19.93 19.70 2 0 9.29-999 ?-999 ?-999 ? O8 EPE A1169 mPHE^A 48 59.63 17.50 19.63 59.98 17.32 20.55 57.28 16.91 20.20 57.58 16.69 21.39 58.32 17.10 19.12 58.47 15.81 18.31 3 0 11.43-999 ?-999 ?-999 ? C2 EPE A1169 mGLY^A 49 56.03 16.97 19.77 55.94 17.39 18.87 54.12 15.57 19.67 53.91 15.89 18.50 54.92 16.48 20.56-999.99-999.99-999.99 1 0 14.27-999 ?-999 ?-999 ? C10 EPE A1169 mILE^A 50 53.70 14.42 20.19 54.03 14.24 21.12 51.61 13.13 20.28 51.74 12.83 21.46 52.82 13.53 19.43 53.58 12.30 18.83 3 0 14.46-999 ?-999 ?-999 ? O1PBAMP B1168 mALA^A 51 50.42 13.21 19.68 50.47 13.54 18.74 48.33 11.97 19.46 48.37 12.13 18.24 49.17 12.85 20.38 48.41 14.14 20.81 2 0 11.74-999 ?-999 ?-999 ? O1PBAMP B1168 mPHE^A 52 47.60 11.02 20.05 47.60 11.08 21.05 45.57 9.81 19.99 45.52 9.65 21.21 46.88 10.00 19.31 47.70 8.69 19.32 3 0 8.14-999 ?-999 ?-999 ? O1PBAMP B1168 mCYH^A 53 44.50 9.80 19.19 44.72 9.96 18.23 42.84 8.09 19.76 42.37 7.48 18.80 43.14 9.57 19.68 42.16 10.29 18.77 2 0 6.78-999 ?-999 ?-999 ? O1PBAMP B1168 mGLU.A 54 43.09 7.49 20.92 43.64 8.02 21.56 41.04 6.14 21.03 40.36 6.99 21.57 42.57 6.14 21.21 42.91 5.78 22.65 2 0 -3.68-999 ?-999 ?-999 ? O1PBAMP B1168s mALA.A 55 40.53 5.18 20.25 41.17 4.45 20.03 38.21 4.27 20.47 37.03 4.23 20.15 39.16 5.22 19.76 39.11 4.95 18.25 2 0 -3.80-999 ?-999 ?-999 ? O2PBAMP B1168s mSER.A 56 38.74 3.50 21.40 39.72 3.62 21.52 38.63 2.54 23.55 39.44 3.41 23.85 37.97 2.56 22.17 37.95 1.22 21.49 2 0 -3.83-999 ?-999 ?-999 ? O2PBAMP B1168s mGLY.A 57 38.26 1.59 24.39 37.60 0.92 24.04 38.50 2.83 26.47 37.39 3.36 26.39 38.82 1.56 25.73-999.99-999.99-999.99 1 0 5.10-999 ?-999 ?-999 ? O3PAAMP B1168 mLYS.A 58 39.49 3.39 27.15 40.35 2.88 27.12 39.19 5.88 26.93 38.88 7.01 27.37 39.30 4.66 27.85 40.42 4.86 28.88 2 0 7.99-999 ?-999 ?-999 ? O3PBAMP B1168 mARG.A 59 39.48 5.68 25.64 39.83 4.77 25.41 40.02 8.02 25.03 39.51 9.14 24.94 39.26 6.75 24.66 37.77 7.05 24.45 2 0 7.20-999 ?-999 ?-999 ? O2PBAMP B1168 mLEU^A 60 41.27 7.85 25.44 41.59 6.91 25.46 42.94 9.50 24.70 43.40 8.72 23.88 42.07 9.02 25.81 42.94 8.70 27.02 3 0 8.72-999 ?-999 ?-999 ? O1PBAMP B1168 mVAL^A 61 43.19 10.78 24.71 42.60 11.31 25.31 45.59 10.88 24.57 45.89 11.31 25.70 44.29 11.33 23.88 44.19 12.86 23.74 3 0 9.53-999 ?-999 ?-999 ? O1PBAMP B1168 mARG^A 62 46.34 10.03 23.88 45.92 9.81 23.00 48.72 10.33 23.75 48.63 10.79 22.60 47.62 9.46 24.33 47.77 8.01 23.91 2 0 9.22-999 ?-999 ?-999 ? O1PBAMP B1168 mHIS^A 63 49.76 10.58 24.54 49.78 10.07 25.40 52.16 11.29 24.68 52.33 10.69 25.76 50.78 11.55 24.10 50.33 12.98 24.39 3 0 12.39-999 ?-999 ?-999 ? O1PBAMP B1168 mGLU^A 64 53.16 11.65 23.86 52.84 11.91 22.95 55.17 12.95 23.64 54.67 13.49 22.67 54.57 11.68 24.25 55.32 10.46 23.73 2 0 15.14-999 ?-999 ?-999 ? O1PBAMP B1168 mALA^A 65 56.27 13.41 24.23 56.60 12.85 24.99 58.25 14.80 24.52 58.46 14.30 25.60 56.92 14.62 23.81 56.08 15.81 24.12 2 0 16.77-999 ?-999 ?-999 ? C2 EPE A1169 mASN.A 66 59.12 15.58 23.90 58.89 15.76 22.95 60.28 17.63 24.61 61.28 18.31 24.90 60.31 16.10 24.59 61.58 15.52 23.98 2 0 14.82-999 ?-999 ?-999 ? O8 EPE A1169 mASP~A 67 59.11 18.19 24.32 58.38 17.54 24.11 57.46 19.86 24.74 56.53 19.41 24.08 58.91 19.61 24.33 59.21 20.18 22.94 2 0 13.83-999 ?-999 ?-999 ? O8 EPE A1169 mGLU~A 68 57.29 20.54 25.86 58.13 20.89 26.28 55.05 21.63 25.58 53.85 21.34 25.50 55.97 20.74 26.41 56.07 21.26 27.85 2 0 16.83-999 ?-999 ?-999 ? C10 EPE A1169 mGLU~A 69 55.56 22.68 24.93 56.52 22.87 25.11 54.17 22.59 22.94 52.99 22.66 22.63 54.72 23.49 24.03 55.42 24.70 23.38 2 0 14.73-999 ?-999 ?-999 ? C10 EPE A1169 mLEU~A 70 55.03 21.78 22.34 55.95 21.80 22.74 53.67 19.83 21.66 52.72 19.48 20.97 54.62 20.94 21.18 55.83 20.36 20.46 3 0 12.87-999 ?-999 ?-999 ? C10 EPE A1169 mARG~A 71 53.92 19.32 22.85 54.74 19.66 23.30 51.61 18.93 23.48 50.64 18.30 23.08 53.01 18.33 23.42 53.45 17.92 24.84 2 0 16.37-999 ?-999 ?-999 ? C10 EPE A1169 mASN~A 72 51.50 20.11 24.04 52.37 20.51 24.33 49.49 21.14 22.91 48.27 21.06 22.79 50.18 20.76 24.22 50.31 21.97 25.16 2 0 17.87-999 ?-999 ?-999 ? C10 EPE A1169 mLEU~A 73 50.26 21.52 21.90 51.23 21.60 22.15 49.13 20.51 19.99 48.04 20.51 19.44 49.72 21.78 20.56 50.84 22.30 19.64 3 0 15.49-999 ?-999 ?-999 ? C10 EPE A1169 mALA~A 74 49.88 19.42 20.10 50.76 19.56 20.56 48.14 17.70 20.31 47.19 17.29 19.70 49.42 18.14 19.59 50.50 17.10 19.71 2 0 16.27-999 ?-999 ?-999 ? O2' AMP A1168 mILE~A 75 48.14 17.75 21.63 48.98 18.11 22.05 45.76 18.21 22.05 44.65 17.70 21.84 46.97 17.31 22.37 47.21 17.26 23.89 3 0 15.23-999 ?-999 ?-999 ? O1PBAMP B1168 mASP~A 76 45.96 19.52 22.03 46.90 19.81 22.20 44.26 20.19 20.38 43.05 20.24 20.23 44.86 20.42 21.75 45.27 21.89 21.94 2 0 17.83-999 ?-999 ?-999 ? O1PBAMP B1168 mLEU~A 77 45.07 19.89 19.38 46.04 19.85 19.60 43.75 18.35 18.03 42.73 18.24 17.37 44.50 19.67 18.06 45.61 19.67 16.99 3 0 17.02-999 ?-999 ?-999 ? O1PBAMP B1168 mCYH~A 78 44.26 17.32 18.70 45.16 17.48 19.09 42.13 16.27 19.48 41.15 15.68 19.06 43.51 16.06 18.83 44.30 15.02 19.63 2 0 13.31-999 ?-999 ?-999 ? O1PBAMP B1168 mLYS~A 79 42.10 17.08 20.52 43.00 17.44 20.78 39.86 18.15 20.31 38.65 17.90 20.39 40.85 17.43 21.21 41.15 18.30 22.43 2 0 14.89-999 ?-999 ?-999 ? O1PBAMP B1168 mLYS~A 80 40.36 19.02 19.44 41.35 19.11 19.46 39.03 18.91 17.39 37.88 18.99 17.03 39.51 19.76 18.55 40.24 20.98 18.04 2 0 17.41-999 ?-999 ?-999 ? O1PBAMP B1168 mILE~A 81 39.90 18.10 16.80 40.83 18.14 17.18 38.51 16.20 16.24 37.43 15.95 15.70 39.48 17.23 15.68 40.68 16.53 15.03 3 0 15.46-999 ?-999 ?-999 ? O1PBAMP B1168 mALA~A 82 38.91 15.62 17.37 39.84 15.88 17.62 37.53 13.56 17.32 36.34 13.23 17.38 38.08 14.70 18.16 36.97 15.47 18.85 2 0 13.05-999 ?-999 ?-999 ? O1PBAMP B1168 mALA.A 83 38.43 12.91 16.57 39.36 13.25 16.66 38.90 10.61 16.03 40.12 10.70 16.16 38.06 11.82 15.68 38.29 12.20 14.22 2 0 11.14-999 ?-999 ?-999 ? O2PBAMP B1168 mGLY.A 84 38.24 9.49 16.25 37.25 9.59 16.14 40.08 7.91 15.67 39.91 7.97 14.44 38.93 8.24 16.60-999.99-999.99-999.99 1 0 7.38-999 ?-999 ?-999 ? O2PBAMP B1168 mHIS.A 85 41.24 7.62 16.26 41.24 7.82 17.24 43.22 8.09 14.77 44.22 7.73 14.11 42.41 7.08 15.56 42.05 5.83 14.77 3 0 -6.08-999 ?-999 ?-999 ? O1PBAMP B1168s mVAL^A 86 42.82 9.34 14.84 41.93 9.48 15.26 44.91 10.57 15.21 44.86 10.45 16.45 43.67 10.40 14.33 42.84 11.71 14.18 3 0 9.39-999 ?-999 ?-999 ? O1PBAMP B1168 mPHE^A 87 46.06 10.88 14.58 46.04 10.76 13.59 47.75 12.68 14.78 47.53 13.01 13.60 47.24 11.34 15.31 48.36 10.29 15.28 3 0 10.49-999 ?-999 ?-999 ? O1PBAMP B1168 mVAL^A 88 48.40 13.43 15.68 48.46 13.01 16.58 50.38 14.79 15.90 50.67 14.38 17.03 48.97 14.72 15.39 48.17 15.86 16.02 3 0 13.99-999 ?-999 ?-999 ? O1PBAMP B1168 mILE^A 89 51.26 15.26 15.04 50.85 15.47 14.15 53.05 16.89 15.04 52.79 17.37 13.96 52.68 15.46 15.35 53.59 14.52 14.53 3 0 12.42-999 ?-999 ?-999 ? O2' AMP A1168 mTYR^A 90 53.62 17.58 16.03 53.53 17.15 16.93 55.78 18.65 16.03 56.23 18.06 17.02 54.29 18.83 15.82 53.79 19.92 16.80 3 0 10.56-999 ?-999 ?-999 ? C10 EPE A1169 mILE^A 91 56.57 19.21 15.12 56.08 19.71 14.41 58.75 20.41 15.00 58.35 21.27 14.21 58.01 19.08 15.18 58.59 18.09 14.12 3 0 7.90-999 ?-999 ?-999 ? C10 EPE A1169 mARG^A 92 59.85 20.53 15.73 59.93 19.81 16.43 62.19 20.92 15.33 62.42 19.79 15.77 60.83 21.58 15.55 60.91 22.45 16.81 2 0 5.55-999 ?-999 ?-999 ? C10 EPE A1169 mASN.A 93 63.12 21.63 14.69 62.80 22.51 14.37 64.58 19.90 13.59 65.57 19.17 13.56 64.50 21.12 14.50 65.22 20.83 15.85 2 0 -3.79-999 ?-999 ?-999 ? C8 EPE A1169s mALA.A 94 63.53 19.73 12.80 62.77 20.36 12.97 62.36 19.08 10.83 61.40 19.75 11.21 63.47 18.71 11.79 63.19 17.30 12.42 2 0 -3.67-999 ?-999 ?-999 ? C2 EPE A1169s mTRP~A 95 62.50 18.64 9.60 63.38 18.19 9.43 60.66 17.52 8.40 61.18 16.42 8.60 61.47 18.79 8.58 62.12 19.07 7.24 3 0 4.77-999 ?-999 ?-999 ? C2 EPE A1169s mPRO~A 96 59.39 17.65 7.94 59.03 18.58 7.84 59.40 15.45 6.71 59.32 14.26 6.94 58.67 16.42 7.63 57.35 16.92 7.01 3 0 6.26-999 ?-999 ?-999 ? O2' AMP A1168 mILE~A 97 60.17 15.92 5.73 60.23 16.91 5.66 61.89 14.13 5.61 62.31 13.07 5.14 60.83 14.96 4.84 61.53 15.63 3.61 3 0 5.90-999 ?-999 ?-999 ? C2 AMP A1168 mASN~A 98 62.33 14.64 6.76 61.95 15.53 7.00 62.67 12.74 8.29 63.41 11.85 8.70 63.28 13.92 7.57 63.92 14.80 8.66 2 0 7.59-999 ?-999 ?-999 ? C2 AMP A1168 mVAL~A 99 61.35 12.75 8.50 60.87 13.51 8.08 59.58 10.98 8.59 59.13 9.95 9.12 60.71 11.71 9.28 60.15 12.30 10.61 3 0 10.44-999 ?-999 ?-999 ? C2 AMP A1168 mLEU~A 100 59.13 11.48 7.45 59.69 12.20 7.04 57.94 9.47 6.48 56.94 8.75 6.66 57.88 10.93 6.88 57.34 11.74 5.70 3 0 10.94-999 ?-999 ?-999 ? N3 AMP A1168 mASN~A 101 59.04 9.01 5.89 59.81 9.65 5.79 59.03 6.69 6.65 58.38 5.62 6.60 59.04 7.61 5.45 60.18 7.32 4.50 2 0 13.48-999 ?-999 ?-999 ? C2 AMP A1168 mALA~A 102 59.68 7.10 7.74 60.16 7.97 7.63 58.22 6.22 9.48 57.74 5.15 9.89 59.65 6.32 8.97 60.56 6.96 10.00 2 0 15.34-999 ?-999 ?-999 ? C2 AMP A1168 mILE~A 103 57.52 7.33 9.42 58.01 8.11 9.03 55.26 6.47 9.00 54.48 5.68 9.50 56.13 7.36 9.89 55.59 8.79 9.94 3 0 13.90-999 ?-999 ?-999 ? OXT ACT B1169 mLYS~A 104 55.38 6.60 7.67 56.01 7.33 7.39 54.75 4.24 7.03 53.81 3.45 6.84 54.61 5.72 6.74 55.05 5.98 5.30 2 0 11.64-999 ?-999 ?-999 ? OXT ACT B1169 mASN~A 105 55.94 3.85 7.47 56.58 4.60 7.63 56.01 1.96 9.12 56.24 0.79 9.40 56.29 2.48 7.71 57.74 2.29 7.30 2 0 14.74-999 ?-999 ?-999 ? OXT ACT B1169 mVAL.A 106 55.49 2.79 10.01 55.46 3.75 9.72 53.77 1.42 11.00 52.83 1.88 10.31 55.00 2.30 11.29 54.63 3.45 12.17 3 0 12.83-999 ?-999 ?-999 ? C2 AMP B1168 mPRO.A 107 53.80 0.17 11.44 54.59 -0.06 12.02 51.28 -0.28 11.47 50.33 -0.60 10.81 52.69 -0.74 11.06 53.09 -2.05 11.74 3 0 9.87-999 ?-999 ?-999 ? C2 AMP B1168 mGLU.A 108 51.15 0.52 12.53 52.01 0.74 13.00 49.34 2.13 12.02 48.14 2.40 11.97 49.85 1.04 12.95 49.90 1.60 14.36 2 0 8.31-999 ?-999 ?-999 ? N3 AMP B1168 mVAL.A 109 50.24 2.80 11.31 51.17 2.42 11.34 49.17 3.54 9.27 49.69 2.73 8.53 49.86 3.97 10.55 51.06 4.87 10.24 3 0 11.01-999 ?-999 ?-999 ? OXT ACT B1169 mVAL.A 110 47.99 4.09 9.00 47.70 4.78 9.67 47.19 4.77 6.74 47.18 4.44 5.54 47.22 3.71 7.81 45.78 3.29 8.20 3 0 7.89-999 ?-999 ?-999 ? O ACT B1169 mARG^A 111 47.23 6.04 7.12 47.22 6.17 8.12 47.81 8.40 6.80 47.78 8.58 8.03 47.27 7.13 6.17 45.88 7.39 5.61 2 0 -5.06-999 ?-999 ?-999 ? OXT ACT B1169s mILE^A 112 48.32 9.29 5.95 48.40 8.96 5.01 47.89 11.66 5.59 47.75 11.54 4.38 48.72 10.63 6.36 50.24 10.84 6.11 3 0 5.68-999 ?-999 ?-999 ? OXT ACT B1169 mPHE^A 113 47.31 12.63 6.28 47.50 12.60 7.26 47.20 14.87 5.19 46.80 15.47 4.21 46.46 13.64 5.63 45.33 14.09 6.57 3 0 5.29-999 ?-999 ?-999 ? OXT ACT B1169 mALA^A 114 48.21 15.30 5.93 48.44 14.68 6.68 50.29 16.44 6.34 50.44 15.85 7.43 48.92 16.53 5.70 48.15 17.69 6.28 2 0 8.74-999 ?-999 ?-999 ? OXT ACT B1169 mALA^A 115 51.28 17.04 5.69 51.07 17.25 4.74 52.94 18.75 5.83 53.17 18.93 4.64 52.56 17.34 6.32 53.59 16.33 5.96 2 0 6.06-999 ?-999 ?-999 ? O2' AMP A1168 mTHR^A 116 52.95 19.75 6.73 52.95 19.48 7.69 53.22 22.11 7.36 53.02 21.80 8.55 52.96 21.12 6.26 51.61 21.47 5.60 2 0 3.71-999 ?-999 ?-999 ? O2' AMP A1168 mALA.A 117 53.66 23.32 6.97 53.95 23.37 6.02 52.87 25.62 7.35 52.89 26.69 7.92 53.73 24.45 7.89 55.19 24.91 8.09 2 0 -3.38-999 ?-999 ?-999 ? O3' AMP A1168s mASN.A 118 52.09 25.37 6.30 52.23 24.46 5.92 49.89 26.51 6.61 49.56 25.63 7.41 51.12 26.33 5.75 50.61 25.86 4.39 2 0 -4.80-999 ?-999 ?-999 ? O3' AMP A1168s mPRO.A 119 49.17 27.64 6.41 49.62 28.37 5.90 47.09 26.49 6.57 47.19 26.04 5.43 47.83 27.76 6.93 47.28 28.97 6.16 3 0 8.56-999 ?-999 ?-999 ? O3' AMP A1168 mLEU^A 120 46.39 25.89 7.53 46.26 26.46 8.34 44.52 24.38 8.05 44.41 24.83 9.19 45.88 24.51 7.36 46.85 23.52 7.96 3 0 9.81-999 ?-999 ?-999 ? O3' AMP A1168 mLYS^A 121 43.53 23.80 7.37 43.76 23.67 6.40 42.05 21.91 7.84 42.51 21.30 6.90 42.25 23.39 7.97 41.08 24.06 7.29 2 0 13.50-999 ?-999 ?-999 ? O3' AMP A1168 mVAL^A 122 41.37 21.32 8.82 41.15 21.92 9.59 39.46 19.90 8.66 38.77 20.63 9.37 40.97 19.92 8.77 41.42 19.14 10.02 3 0 12.32-999 ?-999 ?-999 ? OXT ACT B1169 mILE^A 123 38.96 19.13 7.71 39.64 18.67 7.15 37.12 17.70 8.22 37.58 16.63 7.88 37.55 18.96 7.52 37.18 18.89 6.02 3 0 12.43-999 ?-999 ?-999 ? OXT ACT B1169 mVAL^A 124 36.22 17.83 9.19 35.91 18.77 9.32 34.24 16.48 9.76 33.50 17.48 9.68 35.76 16.68 10.01 36.01 16.92 11.49 3 0 13.18-999 ?-999 ?-999 ? OXT ACT B1169 mALA^A 125 33.83 15.22 9.67 34.59 14.56 9.66 32.05 14.22 10.91 32.74 13.35 11.44 32.44 14.80 9.58 32.27 13.75 8.53 2 0 14.60-999 ?-999 ?-999 ? OXT ACT B1169 mGLU^A 126 30.94 14.71 11.45 30.61 15.54 11.00 28.99 13.49 12.09 28.13 14.19 11.57 30.30 14.09 12.59 30.03 15.12 13.68 2 0 17.64-999 ?-999 ?-999 ? O2PBAMP B1168 mVAL^A 127 28.85 12.19 12.29 29.57 11.82 12.87 26.74 10.99 12.79 25.58 10.77 12.45 27.79 11.38 11.73 28.32 10.12 11.00 3 0 17.99-999 ?-999 ?-999 ? O2PBAMP B1168 mGLU^A 128 27.18 10.87 14.04 28.16 11.06 14.10 27.07 11.10 16.41 28.27 11.44 16.31 26.33 10.52 15.20 26.23 9.00 15.40 2 0 17.46-999 ?-999 ?-999 ? O2PBAMP B1168 mPRO.A 129 26.44 11.15 17.59 25.49 10.85 17.60 28.48 10.90 19.01 28.53 9.64 19.08 27.16 11.64 18.76 26.16 11.39 19.91 3 0 16.82-999 ?-999 ?-999 ? O2PBAMP B1168 mGLU.A 130 29.55 11.67 19.08 29.37 12.64 18.89 31.43 10.19 18.37 32.32 9.35 18.69 30.88 11.17 19.40 30.93 10.64 20.84 2 0 13.64-999 ?-999 ?-999 ? O2PBAMP B1168 mARG^A 131 30.93 10.33 17.14 30.21 11.01 17.07 31.85 10.52 14.88 31.03 11.04 14.16 31.42 9.56 15.99 30.34 8.60 15.50 2 0 12.71-999 ?-999 ?-999 ? O2PBAMP B1168 mARG^A 132 33.16 10.74 14.76 33.73 10.15 15.33 34.86 11.15 13.06 35.57 10.27 13.54 33.72 11.75 13.87 34.23 12.94 14.70 2 0 13.51-999 ?-999 ?-999 ? O2PBAMP B1168 mGLY^A 133 35.04 11.66 11.84 34.36 12.35 11.57 36.65 12.35 10.13 35.96 13.32 9.86 36.14 11.22 11.00-999.99-999.99-999.99 1 0 11.64-999 ?-999 ?-999 ? OXT ACT B1169 mVAL^A 134 37.89 12.20 9.71 38.36 11.38 10.03 38.07 13.00 7.37 38.27 11.95 6.81 38.49 13.20 8.85 40.01 13.18 8.97 3 0 9.08-999 ?-999 ?-999 ? OXT ACT B1169 mVAL^A 135 37.56 14.07 6.77 37.52 14.86 7.38 38.22 14.60 4.49 38.34 14.16 3.35 37.10 14.11 5.39 35.85 15.03 5.27 3 0 8.87-999 ?-999 ?-999 ? OXT ACT B1169 mGLY^A 136 39.04 15.49 4.99 38.83 15.78 5.92 40.79 17.16 4.86 40.51 17.44 6.03 40.14 15.99 4.19-999.99-999.99-999.99 1 0 7.72-999 ?-999 ?-999 ? OXT ACT B1169 mVAL^A 137 41.71 17.80 4.14 41.89 17.41 3.24 42.42 20.03 3.56 42.25 19.76 2.38 42.37 18.98 4.65 43.81 18.70 5.14 3 0 9.71-999 ?-999 ?-999 ? OXT ACT B1169 mVAL^A 138 42.70 21.25 4.00 42.72 21.33 4.99 44.34 22.88 3.45 44.49 23.61 4.43 42.96 22.35 3.09 41.88 23.42 3.23 3 0 11.57-999 ?-999 ?-999 ? O3PBAMP A1168 mASP^A 139 45.34 22.48 2.66 45.04 21.96 1.86 47.13 23.99 2.09 47.28 23.91 0.87 46.73 22.75 2.91 47.59 21.50 2.60 2 0 8.02-999 ?-999 ?-999 ? O3PBAMP A1168 mGLY.A 140 47.20 25.13 2.76 47.00 25.04 3.73 46.51 26.83 1.08 45.32 26.54 1.21 47.56 26.39 2.09-999.99-999.99-999.99 1 0 6.55-999 ?-999 ?-999 ? O3PBAMP A1168 mHIS.A 141 46.97 27.54 0.05 47.96 27.52 -0.04 46.17 27.70 -2.26 47.13 27.00 -2.63 46.11 28.27 -0.85 46.53 29.76 -0.84 3 0 8.04-999 ?-999 ?-999 ? O3PBAMP A1168 mSER.A 142 45.08 27.95 -3.01 44.35 28.44 -2.52 46.03 28.25 -5.25 46.56 29.31 -4.91 44.95 27.57 -4.39 43.56 27.97 -4.91 2 0 9.84-999 ?-999 ?-999 ? O3PBAMP A1168 mPRO.A 143 46.37 27.63 -6.38 45.88 26.78 -6.57 46.97 29.54 -7.86 45.82 29.71 -8.23 47.40 28.21 -7.22 47.63 27.15 -8.30 3 0 9.75-999 ?-999 ?-999 ? O3PBAMP A1168 mLEU.A 144 47.92 30.44 -7.96 48.77 30.15 -7.51 48.05 31.68 -10.16 47.52 32.49 -10.94 47.74 31.74 -8.67 48.54 32.81 -8.01 3 0 12.06-999 ?-999 ?-999 ? O3PBAMP A1168 mGLY^A 145 48.83 30.70 -10.58 49.16 30.08 -9.87 50.12 29.43 -12.16 50.27 28.59 -11.25 49.16 30.57 -11.97-999.99-999.99-999.99 1 0 13.56-999 ?-999 ?-999 ? O3PBAMP A1168 mVAL^A 146 50.76 29.41 -13.33 50.53 30.19 -13.91 53.10 28.94 -13.84 53.28 30.00 -14.42 51.69 28.38 -13.75 51.25 27.84 -15.14 3 0 13.33-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU.A 147 54.10 28.24 -13.30 53.81 27.38 -12.89 56.07 28.77 -14.75 55.65 28.02 -15.62 55.49 28.73 -13.32 56.37 27.86 -12.43 2 0 12.58-999 ?-999 ?-999 ? O2PBAMP A1168 mTHR~A 148 57.01 29.67 -14.96 57.22 30.22 -14.16 58.97 29.06 -16.22 59.34 28.56 -15.18 57.68 29.83 -16.26 58.02 31.29 -16.50 2 0 15.91-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU~A 149 59.68 29.01 -17.33 59.23 29.42 -18.13 62.00 29.10 -16.44 62.89 28.50 -15.86 61.02 28.38 -17.35 61.59 28.31 -18.75 2 0 17.29-999 ?-999 ?-999 ? O2PBAMP A1168 mLYS~A 150 61.90 30.41 -16.32 61.17 30.85 -16.83 62.48 30.81 -14.03 63.38 30.72 -13.19 62.84 31.11 -15.49 62.83 32.62 -15.79 2 0 17.23-999 ?-999 ?-999 ? O1PBAMP A1168 mASP~A 151 61.20 30.65 -13.74 60.58 30.82 -14.51 61.32 28.88 -12.08 61.77 28.63 -10.95 60.76 30.25 -12.39 59.25 30.13 -12.29 2 0 13.48-999 ?-999 ?-999 ? O1PBAMP A1168 mARG~A 152 61.28 28.00 -13.06 60.81 28.32 -13.88 63.40 26.80 -12.56 63.91 26.15 -11.64 61.91 26.68 -12.90 61.70 25.84 -14.14 2 0 13.36-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU~A 153 64.12 27.66 -13.28 63.62 28.14 -14.00 65.75 28.34 -11.60 66.72 27.94 -10.94 65.53 27.85 -13.00 66.13 28.84 -14.02 2 0 15.81-999 ?-999 ?-999 ? O1PBAMP A1168 mGLU~A 154 64.86 29.21 -11.13 64.11 29.44 -11.75 64.84 28.71 -8.74 65.59 28.70 -7.78 64.99 29.77 -9.82 64.00 30.91 -9.62 2 0 13.06-999 ?-999 ?-999 ? O2PAAMP A1168 mARG~A 155 63.85 27.83 -8.89 63.29 27.94 -9.71 64.71 25.72 -7.95 65.00 25.11 -6.95 63.65 26.80 -7.88 62.28 26.15 -7.97 2 0 10.57-999 ?-999 ?-999 ? O2PAAMP A1168 mLYS~A 156 65.25 25.46 -9.13 64.81 25.90 -9.91 67.59 25.18 -8.44 68.28 24.48 -7.68 66.42 24.59 -9.20 66.81 24.36 -10.65 2 0 13.09-999 ?-999 ?-999 ? N6 AMP A1168 mLYS~A 157 67.85 26.46 -8.66 67.26 26.91 -9.34 68.69 27.10 -6.44 69.65 26.94 -5.68 68.90 27.14 -7.94 68.98 28.61 -8.39 2 0 12.99-999 ?-999 ?-999 ? N6 AMP A1168 mPHE~A 158 67.43 27.26 -6.03 66.76 27.40 -6.75 67.55 25.91 -4.02 68.22 25.84 -2.98 67.12 27.24 -4.60 65.63 27.44 -4.40 3 0 9.48-999 ?-999 ?-999 ? N6 AMP A1168 mLEU~A 159 67.13 24.83 -4.69 66.60 25.02 -5.51 68.94 23.17 -4.18 69.41 22.40 -3.38 67.46 23.48 -4.18 66.69 22.41 -4.95 3 0 8.48-999 ?-999 ?-999 ? N6 AMP A1168 mARG~A 160 69.69 23.77 -5.10 69.18 24.41 -5.67 72.02 24.44 -4.43 73.07 24.00 -3.93 71.13 23.52 -5.23 71.51 23.54 -6.70 2 0 11.23-999 ?-999 ?-999 ? N6 AMP A1168 mGLU~A 161 71.66 25.72 -4.33 70.76 25.93 -4.71 72.13 27.08 -2.31 73.00 27.44 -1.49 72.56 26.70 -3.70 72.66 27.96 -4.55 2 0 11.50-999 ?-999 ?-999 ? N6 AMP A1168 mVAL~A 162 70.83 27.00 -2.00 70.25 26.59 -2.71 70.20 26.32 0.26 70.92 26.26 1.26 70.34 27.48 -0.71 69.04 28.31 -0.83 3 0 8.42-999 ?-999 ?-999 ? N6 AMP A1168 mVAL.A 163 69.32 25.36 -0.07 68.87 25.50 -0.95 69.98 23.01 0.50 70.16 22.11 1.33 69.08 24.20 0.83 67.58 23.80 0.90 3 0 -5.61-999 ?-999 ?-999 ? N6 AMP A1168s mLYS.A 164 70.58 23.03 -0.68 70.26 23.76 -1.28 71.10 20.61 -1.02 71.87 19.68 -0.77 71.60 22.07 -1.06 72.87 22.28 -0.21 2 0 8.85-999 ?-999 ?-999 ? N6 AMP A1168 mTYR.A 165 69.82 20.43 -1.36 69.31 21.27 -1.54 69.47 18.38 -2.76 69.21 17.16 -2.88 69.23 19.09 -1.44 67.71 19.15 -1.18 3 0 -8.28-999 ?-999 ?-999 ? N1 AMP A1168s mLYS.A 166 69.89 19.13 -3.78 69.95 20.11 -3.56 71.58 19.18 -5.51 72.00 20.19 -4.97 70.23 18.60 -5.09 69.21 19.05 -6.11 2 0 11.68-999 ?-999 ?-999 ? N1 AMP A1168 mLEU.A 167 72.18 18.55 -6.51 71.68 17.74 -6.81 73.21 19.52 -8.49 74.11 20.11 -9.10 73.46 18.98 -7.09 74.45 17.82 -7.16 3 0 14.88-999 ?-999 ?-999 ? N6 AMP A1168 mILE.B 6 25.78 15.94 -5.28 25.66 16.90 -5.05 25.63 14.57 -3.34 25.06 15.40 -2.64 26.55 15.00 -4.48 27.85 15.66 -3.91 3 0 19.37-999 ?-999 ?-999 ? CH3 ACT B1169 mLYS^B 7 25.46 13.26 -3.19 25.86 12.71 -3.93 25.78 11.98 -1.21 26.64 11.30 -1.74 24.74 12.67 -2.06 23.72 11.62 -2.51 2 0 19.78-999 ?-999 ?-999 ? O ACT B1169 mPHE^B 8 25.71 12.19 0.09 25.03 12.88 0.36 25.75 10.35 1.68 24.59 10.58 2.04 26.57 11.47 1.03 27.15 12.42 2.07 3 0 17.28-999 ?-999 ?-999 ? O ACT B1169 mGLU^B 9 26.32 9.15 1.79 27.22 9.09 1.38 26.64 7.46 3.49 27.86 7.52 3.30 25.69 8.02 2.46 25.38 6.88 1.48 2 0 17.74-999 ?-999 ?-999 ? O ACT B1169 mLEU^B 10 26.09 6.83 4.51 25.09 6.80 4.48 26.65 4.75 5.57 25.51 4.27 5.66 26.86 6.25 5.58 26.41 6.79 6.93 3 0 16.97-999 ?-999 ?-999 ? O ACT B1169 mILE^B 11 27.75 4.01 5.45 28.59 4.54 5.39 28.24 2.05 6.71 29.38 2.32 7.07 27.70 2.57 5.40 28.58 1.99 4.25 3 0 16.88-999 ?-999 ?-999 ? O ACT B1169 mASP^B 12 27.44 1.27 7.41 26.52 1.15 7.04 28.70 -0.60 8.30 28.29 -1.38 7.43 27.91 0.66 8.64 26.72 0.27 9.49 2 0 15.28-999 ?-999 ?-999 ? O3' AMP B1168 mVAL.B 13 29.80 -0.83 9.01 29.98 -0.17 9.74 30.52 -2.99 9.81 30.92 -2.75 10.96 30.66 -1.94 8.74 32.16 -1.49 8.60 3 0 12.69-999 ?-999 ?-999 ? O3' AMP B1168 mPRO.B 14 29.93 -4.15 9.45 29.58 -4.22 8.52 31.23 -5.80 10.79 31.99 -6.10 9.88 29.85 -5.22 10.47 28.99 -6.32 9.81 3 0 12.61-999 ?-999 ?-999 ? O3' AMP B1168 mILE.B 15 31.51 -6.01 12.07 30.78 -5.72 12.69 32.51 -7.62 13.57 32.38 -7.25 14.74 32.79 -6.60 12.49 33.77 -5.51 12.99 3 0 9.66-999 ?-999 ?-999 ? O3' AMP B1168 mPRO.B 16 32.37 -8.91 13.18 32.38 -9.06 12.19 33.37 -10.01 15.14 34.52 -9.69 14.79 32.21 -9.98 14.15 32.21 -11.24 13.28 3 0 9.35-999 ?-999 ?-999 ? C10 EPE B1170 mGLN.B 17 33.10 -10.38 16.39 32.14 -10.57 16.58 35.22 -11.44 16.85 34.90 -12.46 16.26 34.17 -10.48 17.36 33.65 -10.97 18.70 2 0 6.27-999 ?-999 ?-999 ? O3S EPE B1170 mGLY.B 18 36.48 -11.04 16.98 36.60 -10.15 17.42 38.08 -11.44 15.17 39.11 -11.94 14.73 37.57 -11.86 16.53-999.99-999.99-999.99 1 0 -3.49-999 ?-999 ?-999 ? O3S EPE B1170s mTHR.B 19 37.36 -10.53 14.50 36.53 -10.23 14.97 38.32 -8.61 13.28 37.98 -7.84 14.20 37.81 -10.03 13.19 36.69 -10.10 12.08 2 0 5.24-999 ?-999 ?-999 ? C9 EPE B1170 mASN^B 20 39.15 -8.27 12.29 39.51 -9.05 11.78 39.18 -6.66 10.52 39.19 -7.62 9.73 39.49 -6.89 11.97 40.96 -6.60 12.20 2 0 -5.73-999 ?-999 ?-999 ? O2' AMP B1168s mVAL^B 21 38.97 -5.41 10.14 39.00 -4.74 10.87 39.74 -4.05 8.29 40.24 -3.21 9.06 38.71 -5.08 8.75 37.29 -4.57 8.55 3 0 7.87-999 ?-999 ?-999 ? O2' AMP B1168 mILE^B 22 40.12 -4.15 7.01 39.74 -4.94 6.54 40.29 -2.79 5.10 39.85 -3.67 4.35 40.99 -3.17 6.38 42.39 -3.80 6.05 3 0 9.20-999 ?-999 ?-999 ? O2' AMP B1168 mILE^B 23 40.12 -1.48 4.91 40.49 -0.91 5.64 40.38 0.03 3.02 40.96 0.87 3.65 39.46 -0.94 3.72 38.14 -0.23 4.11 3 0 9.77-999 ?-999 ?-999 ? O ACT B1169 mGLY^B 24 40.51 -0.09 1.70 39.97 -0.83 1.29 40.92 0.97 -0.49 39.87 0.54 -0.88 41.35 0.80 0.94-999.99-999.99-999.99 1 0 7.48-999 ?-999 ?-999 ? O ACT B1169 mGLN^B 25 41.78 1.65 -1.22 42.57 1.96 -0.69 42.83 1.38 -3.41 43.98 1.55 -3.00 41.64 1.92 -2.64 41.57 3.37 -2.89 2 0 7.92-999 ?-999 ?-999 ? O ACT B1169 mALA.B 26 42.54 0.72 -4.53 41.56 0.61 -4.71 43.19 0.52 -6.85 42.51 1.53 -7.12 43.58 0.20 -5.41 43.79 -1.27 -5.19 2 0 8.16-999 ?-999 ?-999 ? O2PBAMP C1168 mHIS.B 27 43.68 -0.30 -7.75 44.32 -0.96 -7.36 43.88 -1.55 -9.80 44.82 -2.15 -9.27 43.33 -0.28 -9.15 43.94 0.97 -9.81 3 0 -5.09-999 ?-999 ?-999 ? O5'BAMP C1168s mPHE.B 28 43.28 -1.97 -10.91 42.48 -1.42 -11.16 43.35 -4.45 -11.07 43.46 -4.65 -9.88 43.73 -3.11 -11.71 45.23 -3.04 -11.99 3 0 -3.32-999 ?-999 ?-999 ? O4' AMP C1168s mILE.B 29 42.94 -5.39 -11.92 43.06 -5.16 -12.89 43.36 -7.44 -10.62 42.93 -8.17 -9.72 42.38 -6.63 -11.48 41.87 -7.48 -12.70 3 0 4.31-999 ?-999 ?-999 ? O2PBAMP C1168 mLYS~B 30 44.66 -7.26 -10.84 44.88 -6.55 -11.51 45.67 -7.74 -8.63 46.24 -8.48 -7.82 45.67 -8.06 -10.12 47.04 -7.84 -10.73 2 0 7.75-999 ?-999 ?-999 ? O2PBAMP C1168 mTHR~B 31 44.99 -6.66 -8.26 44.63 -6.13 -9.02 44.41 -7.57 -6.01 44.99 -7.85 -4.94 44.81 -6.32 -6.83 43.76 -5.20 -6.69 2 0 7.77-999 ?-999 ?-999 ? O2PBAMP C1168 mVAL~B 32 43.41 -8.31 -6.48 43.10 -8.08 -7.40 43.86 -10.48 -5.37 43.94 -10.95 -4.24 42.84 -9.38 -5.69 41.53 -9.93 -6.37 3 0 9.39-999 ?-999 ?-999 ? O2PBAMP C1168 mGLU~B 33 44.64 -10.87 -6.37 44.45 -10.40 -7.23 46.81 -11.37 -5.38 47.25 -12.05 -4.50 45.67 -11.90 -6.23 46.19 -12.28 -7.60 2 0 11.98-999 ?-999 ?-999 ? O2PBAMP C1168 mASP~B 34 47.23 -10.14 -5.62 46.75 -9.65 -6.35 47.99 -9.43 -3.35 48.85 -9.59 -2.45 48.35 -9.61 -4.82 48.87 -8.29 -5.40 2 0 12.68-999 ?-999 ?-999 ? C2 AMP C1168 mLEU~B 35 46.76 -9.06 -3.05 46.17 -8.88 -3.83 46.24 -10.31 -1.00 46.66 -10.53 0.16 46.37 -8.94 -1.63 45.04 -8.20 -1.51 3 0 13.52-999 ?-999 ?-999 ? O2PBAMP C1168 mTYR~B 36 45.65 -11.26 -1.73 45.22 -10.93 -2.57 47.05 -13.10 -0.83 47.25 -13.60 0.27 45.65 -12.67 -1.28 45.17 -13.61 -2.42 3 0 15.48-999 ?-999 ?-999 ? O2PBAMP C1168 mGLU~B 37 48.03 -12.90 -1.70 47.75 -12.44 -2.54 49.99 -12.57 -0.21 50.70 -13.16 0.61 49.40 -13.33 -1.40 50.28 -13.10 -2.62 2 0 17.50-999 ?-999 ?-999 ? O2PBAMP C1168 mALA~B 38 49.73 -11.27 -0.15 49.20 -10.91 -0.91 49.70 -11.00 2.29 50.43 -10.96 3.28 50.20 -10.45 0.96 49.72 -9.00 0.79 2 0 16.37-999 ?-999 ?-999 ? C2 EPE B1170 mLEU~B 39 48.46 -11.46 2.31 47.98 -11.42 1.43 48.43 -13.35 3.90 48.98 -13.53 4.96 47.87 -11.96 3.55 46.35 -12.00 3.49 3 0 13.09-999 ?-999 ?-999 ? C2 EPE B1170 mVAL~B 40 48.39 -14.27 2.95 48.11 -13.95 2.05 50.21 -15.84 3.56 50.58 -16.80 4.26 48.74 -15.64 3.24 48.25 -16.56 2.07 3 0 14.17-999 ?-999 ?-999 ? C3 EPE B1170 mTHR~B 41 51.05 -14.94 3.06 50.62 -14.20 2.54 52.98 -14.27 4.52 54.19 -14.21 4.80 52.49 -15.06 3.29 53.31 -14.67 2.09 2 0 15.38-999 ?-999 ?-999 ? C3 EPE B1170 mSER.B 42 52.03 -13.65 5.22 51.10 -13.80 4.89 52.29 -13.62 7.68 53.18 -13.48 8.53 52.37 -12.84 6.38 51.49 -11.59 6.43 2 0 12.49-999 ?-999 ?-999 ? C3 EPE B1170 mVAL.B 43 51.27 -14.47 7.85 50.70 -14.61 7.04 50.54 -16.55 8.84 49.53 -16.69 8.14 51.03 -15.14 9.13 49.95 -14.38 9.90 3 0 9.70-999 ?-999 ?-999 ? C7 EPE B1170 mPRO.B 44 51.24 -17.59 9.33 52.09 -17.38 9.81 49.32 -19.03 9.75 49.12 -18.58 10.87 50.70 -18.92 9.10 51.72 -19.86 9.77 3 0 -10.04-999 ?-999 ?-999 ? O8 EPE B1170s mGLY.B 45 48.35 -19.57 9.06 48.56 -19.77 8.11 46.13 -18.60 9.86 45.03 -18.68 10.45 47.08 -19.80 9.80-999.99-999.99-999.99 1 0 8.11-999 ?-999 ?-999 ? O8 EPE B1170 mVAL.B 46 46.52 -17.50 9.23 47.46 -17.53 8.89 44.42 -16.90 8.32 44.58 -17.73 7.43 45.62 -16.37 9.05 46.27 -15.23 8.21 3 0 7.92-999 ?-999 ?-999 ? O8 EPE B1170 mLYS^B 47 43.24 -16.41 8.67 43.27 -15.83 9.49 41.55 -15.34 7.35 41.60 -14.31 8.04 42.02 -16.69 7.91 40.98 -17.34 8.80 2 0 9.44-999 ?-999 ?-999 ? O8 EPE B1170 mPHE^B 48 41.15 -15.33 6.10 41.12 -16.22 5.64 39.78 -14.19 4.35 39.58 -15.26 3.79 40.79 -14.07 5.48 42.04 -13.35 4.97 3 0 11.29-999 ?-999 ?-999 ? C2 EPE B1170 mGLY^B 49 39.15 -13.06 4.07 39.23 -12.38 4.80 38.81 -11.45 2.29 38.99 -10.49 3.06 38.42 -12.81 2.82-999.99-999.99-999.99 1 0 14.14-999 ?-999 ?-999 ? C9 EPE B1170 mILE^B 50 38.98 -11.38 0.99 38.85 -12.25 0.52 38.39 -9.95 -0.89 38.19 -10.87 -1.70 39.33 -10.16 0.30 40.88 -10.15 -0.14 3 0 14.27-999 ?-999 ?-999 ? O2PBAMP C1168 mALA^B 51 37.80 -8.76 -0.99 37.98 -8.16 -0.21 37.40 -7.06 -2.71 37.81 -6.16 -1.98 36.96 -8.39 -2.14 35.50 -8.30 -1.75 2 0 11.69-999 ?-999 ?-999 ? O2PBAMP C1168 mPHE^B 52 37.26 -6.94 -4.02 36.83 -7.72 -4.46 36.67 -5.35 -5.79 36.25 -6.18 -6.59 37.69 -5.75 -4.74 39.00 -6.11 -5.42 3 0 8.15-999 ?-999 ?-999 ? O2PBAMP C1168 mCYH^B 53 36.31 -4.07 -5.81 36.73 -3.53 -5.08 36.05 -3.15 -8.13 36.61 -2.05 -8.28 35.38 -3.53 -6.82 34.65 -2.33 -6.28 2 0 7.05-999 ?-999 ?-999 ? O2PBAMP C1168 mGLU.B 54 36.04 -4.09 -9.05 35.73 -4.99 -8.73 35.58 -2.70 -10.90 34.34 -2.76 -10.76 36.45 -3.82 -10.41 36.21 -5.05 -11.27 2 0 4.06-999 ?-999 ?-999 ? O2PBAMP C1168 mALA.B 55 36.20 -1.68 -11.48 37.16 -1.86 -11.72 35.19 -0.13 -13.19 34.68 0.95 -13.49 35.53 -0.41 -11.73 36.37 0.71 -11.18 2 0 -3.58-999 ?-999 ?-999 ? O3PBAMP C1168s mSER.B 56 35.51 -1.07 -14.06 35.94 -1.86 -13.62 35.04 -2.36 -16.05 35.09 -3.37 -15.30 35.27 -0.95 -15.52 36.47 -0.31 -16.18 2 0 -4.08-999 ?-999 ?-999 ? O3PBAMP C1168s mGLY.B 57 34.75 -2.44 -17.34 34.75 -1.58 -17.84 33.23 -4.37 -17.32 32.14 -3.79 -17.29 34.45 -3.72 -17.95-999.99-999.99-999.99 1 0 5.57-999 ?-999 ?-999 ? O2PAAMP C1168 mLYS.B 58 33.41 -5.59 -16.85 34.34 -5.92 -16.98 31.91 -5.75 -14.86 30.83 -6.04 -14.37 32.35 -6.35 -16.20 32.78 -7.80 -16.02 2 0 8.13-999 ?-999 ?-999 ? O1PBAMP C1168 mARG.B 59 32.77 -4.95 -14.25 33.64 -4.84 -14.73 31.96 -5.31 -11.90 30.94 -5.12 -11.20 32.44 -4.30 -12.99 31.43 -3.18 -13.23 2 0 6.90-999 ?-999 ?-999 ? O3PBAMP C1168 mLEU^B 60 32.72 -6.39 -11.75 33.52 -6.41 -12.34 33.13 -7.23 -9.50 34.34 -6.89 -9.53 32.37 -7.43 -10.79 32.72 -8.81 -11.37 3 0 8.97-999 ?-999 ?-999 ? O2PBAMP C1168 mVAL^B 61 32.47 -7.47 -8.37 31.47 -7.49 -8.46 34.01 -8.97 -7.24 33.44 -10.08 -7.40 33.20 -7.66 -7.12 32.28 -7.75 -5.93 3 0 9.65-999 ?-999 ?-999 ? O2PBAMP C1168 mARG^B 62 35.34 -8.81 -7.24 35.63 -7.86 -7.15 36.72 -10.27 -5.96 36.85 -9.42 -5.10 36.30 -9.88 -7.34 37.51 -9.43 -8.16 2 0 9.13-999 ?-999 ?-999 ? O2PBAMP C1168 mHIS^B 63 36.94 -11.57 -5.74 36.91 -12.16 -6.54 38.05 -13.30 -4.33 38.09 -14.16 -5.26 37.19 -12.05 -4.41 35.89 -12.25 -3.64 3 0 12.16-999 ?-999 ?-999 ? O2PBAMP C1168 mGLU^B 64 38.77 -13.38 -3.21 38.69 -12.56 -2.64 39.49 -14.70 -1.32 39.30 -13.73 -0.60 39.58 -14.54 -2.84 41.06 -14.36 -3.24 2 0 14.74-999 ?-999 ?-999 ? O2PBAMP C1168 mALA^B 65 39.61 -15.93 -0.85 39.78 -16.62 -1.55 39.94 -17.63 0.93 40.05 -18.50 0.05 39.49 -16.21 0.58 38.04 -16.00 1.02 2 0 16.72-999 ?-999 ?-999 ? C2 EPE B1170 mASN.B 66 40.25 -17.83 2.20 40.35 -16.99 2.73 39.40 -19.45 3.86 39.54 -20.39 4.63 40.40 -19.19 2.74 41.85 -19.43 3.16 2 0 15.07-999 ?-999 ?-999 ? O8 EPE B1170 mASP~B 67 38.35 -18.64 3.90 38.34 -17.96 3.18 36.05 -18.15 4.37 36.04 -16.99 3.96 37.33 -18.75 4.92 37.77 -17.98 6.16 2 0 14.31-999 ?-999 ?-999 ? O8 EPE B1170 mGLU~B 68 34.97 -18.93 4.35 35.06 -19.79 4.85 33.01 -17.41 4.35 32.44 -16.53 3.70 33.78 -18.50 3.64 32.88 -19.72 3.34 2 0 16.79-999 ?-999 ?-999 ? C9 EPE B1170 mGLU~B 69 32.97 -17.48 5.68 33.34 -18.32 6.07 33.05 -15.03 6.08 32.36 -14.03 5.83 32.41 -16.38 6.47 32.65 -16.63 7.96 2 0 14.64-999 ?-999 ?-999 ? C9 EPE B1170 mLEU~B 70 34.38 -15.01 6.09 34.80 -15.90 6.26 35.00 -13.32 4.40 34.95 -12.13 4.10 35.12 -13.75 5.86 36.59 -13.89 6.26 3 0 12.77-999 ?-999 ?-999 ? C9 EPE B1170 mARG~B 71 34.96 -14.28 3.49 35.11 -15.20 3.85 33.41 -13.18 1.91 33.34 -12.15 1.22 34.69 -13.94 2.06 34.56 -15.22 1.24 2 0 16.28-999 ?-999 ?-999 ? C9 EPE B1170 mASN~B 72 32.34 -13.71 2.52 32.51 -14.51 3.08 30.94 -11.75 3.02 30.30 -10.85 2.53 31.03 -13.11 2.33 29.96 -14.06 2.81 2 0 17.84-999 ?-999 ?-999 ? C9 EPE B1170 mLEU~B 73 31.61 -11.60 4.16 32.03 -12.43 4.52 32.37 -9.29 3.86 31.92 -8.14 3.69 31.68 -10.28 4.80 32.45 -10.34 6.12 3 0 15.43-999 ?-999 ?-999 ? C9 EPE B1170 mALA~B 74 33.46 -9.71 3.24 33.72 -10.65 3.45 33.36 -8.48 1.13 33.27 -7.33 0.75 34.21 -8.83 2.35 35.54 -9.43 1.95 2 0 16.17-999 ?-999 ?-999 ? C9 EPE B1170 mILE~B 75 32.73 -9.49 0.53 32.88 -10.38 0.94 30.74 -8.34 -0.31 30.45 -7.39 -1.01 31.90 -9.24 -0.65 31.31 -10.56 -1.24 3 0 15.34-999 ?-999 ?-999 ? O2PBAMP C1168 mASP~B 76 30.06 -8.60 0.81 30.43 -9.36 1.35 29.25 -6.35 1.38 28.52 -5.47 1.00 28.89 -7.81 1.18 28.24 -8.35 2.44 2 0 17.97-999 ?-999 ?-999 ? O2PBAMP C1168 mLEU~B 77 30.41 -6.07 1.99 30.97 -6.85 2.25 31.07 -4.00 0.91 30.76 -2.85 0.73 30.76 -4.69 2.23 31.96 -4.58 3.19 3 0 17.13-999 ?-999 ?-999 ? O2PBAMP C1168 mCYH~B 78 31.71 -4.71 0.00 32.00 -5.62 0.28 30.66 -3.81 -2.02 30.55 -2.78 -2.70 31.95 -4.14 -1.29 32.79 -5.07 -2.14 2 0 13.52-999 ?-999 ?-999 ? O2PBAMP C1168 mLYS~B 79 29.68 -4.70 -1.91 29.91 -5.53 -1.40 27.70 -3.18 -1.95 27.03 -2.42 -2.66 28.37 -4.42 -2.54 27.44 -5.61 -2.38 2 0 15.15-999 ?-999 ?-999 ? O2PBAMP C1168 mLYS~B 80 27.86 -2.98 -0.65 28.44 -3.66 -0.19 28.00 -0.55 -0.20 27.42 0.50 -0.45 27.25 -1.85 0.04 27.19 -2.12 1.53 2 0 17.53-999 ?-999 ?-999 ? O3PBAMP C1168 mILE~B 81 29.33 -0.59 -0.12 29.73 -1.47 0.15 29.89 0.98 -1.88 29.62 2.13 -2.21 30.09 0.61 -0.41 31.60 0.41 -0.10 3 0 15.42-999 ?-999 ?-999 ? O ACT B1169 mALA~B 82 30.00 -0.02 -2.72 30.33 -0.86 -2.28 30.45 1.22 -4.84 29.91 1.95 -5.65 29.69 0.08 -4.14 28.15 0.22 -4.30 2 0 12.86-999 ?-999 ?-999 ? O3PBAMP C1168 mALA.B 83 31.75 1.32 -4.56 32.09 0.62 -3.94 33.74 1.75 -5.88 34.40 0.88 -5.35 32.57 2.39 -5.13 33.05 3.32 -4.02 2 0 10.80-999 ?-999 ?-999 ? O3PBAMP C1168 mGLY.B 84 33.98 2.20 -7.11 33.40 2.97 -7.38 36.38 1.65 -7.34 36.79 2.64 -6.75 34.99 1.62 -7.97-999.99-999.99-999.99 1 0 7.06-999 ?-999 ?-999 ? O3PBAMP C1168 mHIS.B 85 37.05 0.52 -7.42 36.48 -0.22 -7.80 38.65 0.29 -5.53 39.83 0.23 -5.10 38.42 0.31 -7.03 39.36 1.30 -7.72 3 0 -6.24-999 ?-999 ?-999 ? O2PBAMP C1168s mVAL^B 86 37.58 0.27 -4.74 36.71 0.42 -5.20 37.94 -1.47 -3.04 37.36 -2.32 -3.74 37.72 0.04 -3.30 36.51 0.53 -2.54 3 0 9.56-999 ?-999 ?-999 ? O2PBAMP C1168 mPHE^B 87 38.78 -1.79 -2.05 39.26 -1.01 -1.66 38.64 -3.25 -0.09 38.74 -2.27 0.66 38.98 -3.14 -1.59 40.38 -3.67 -1.90 3 0 10.51-999 ?-999 ?-999 ? O2PBAMP C1168 mVAL^B 88 38.18 -4.45 0.28 38.05 -5.08 -0.48 38.51 -6.11 2.03 38.48 -7.07 1.24 37.88 -4.79 1.67 36.37 -4.92 1.88 3 0 13.83-999 ?-999 ?-999 ? O ACT B1169 mILE^B 89 39.09 -6.15 3.22 39.03 -5.29 3.72 39.23 -7.59 5.14 39.24 -6.69 5.99 39.76 -7.33 3.74 41.30 -7.13 3.85 3 0 12.64-999 ?-999 ?-999 ? O2' AMP B1168 mTYR^B 90 38.74 -8.81 5.39 38.59 -9.39 4.58 39.42 -10.32 7.15 39.69 -11.23 6.36 38.44 -9.21 6.75 37.01 -9.75 6.90 3 0 10.45-999 ?-999 ?-999 ? C9 EPE B1170 mILE^B 91 39.98 -10.20 8.35 39.69 -9.39 8.86 40.61 -11.68 10.27 40.04 -10.95 11.09 40.94 -11.16 8.87 42.41 -10.61 8.89 3 0 7.64-999 ?-999 ?-999 ? C9 EPE B1170 mARG^B 92 40.93 -12.96 10.46 41.18 -13.42 9.61 42.32 -14.25 11.93 43.01 -14.59 10.97 40.94 -13.66 11.73 39.88 -14.79 11.79 2 0 5.42-999 ?-999 ?-999 ? C9 EPE B1170 mASN.B 93 42.70 -14.43 13.18 42.05 -14.04 13.84 45.18 -14.34 13.14 46.29 -14.89 13.10 43.94 -15.12 13.56 44.02 -16.54 13.01 2 0 -3.69-999 ?-999 ?-999 ? N4 EPE B1170s mALA.B 94 44.98 -13.04 12.88 44.02 -12.78 12.89 45.51 -10.73 12.91 44.29 -10.48 12.80 46.05 -12.10 12.59 46.45 -12.15 11.12 2 0 -4.04-999 ?-999 ?-999 ? C2 EPE B1170s mTRP~B 95 46.42 -9.83 13.28 47.34 -10.20 13.39 46.52 -7.58 12.33 47.52 -7.90 11.64 46.10 -8.43 13.52 46.90 -7.90 14.68 3 0 4.69-999 ?-999 ?-999 ? C2 EPE B1170s mPRO~B 96 45.83 -6.46 12.10 45.03 -6.31 12.68 47.79 -5.24 11.07 48.44 -5.18 10.00 46.31 -5.57 11.02 45.41 -4.36 11.13 3 0 6.23-999 ?-999 ?-999 ? O2' AMP B1168 mILE~B 97 48.38 -5.02 12.24 47.77 -5.08 13.03 50.70 -5.85 11.68 51.85 -5.59 11.32 49.83 -4.73 12.27 50.39 -4.36 13.67 3 0 5.97-999 ?-999 ?-999 ? C2 AMP B1168 mASN~B 98 50.19 -7.08 11.66 49.28 -7.17 12.07 50.97 -8.15 9.58 51.84 -8.80 9.01 50.92 -8.19 11.10 50.27 -9.51 11.47 2 0 7.70-999 ?-999 ?-999 ? C2 AMP B1168 mVAL~B 99 50.05 -7.46 8.93 49.44 -6.92 9.52 50.03 -6.13 6.78 50.14 -6.09 5.55 49.95 -7.49 7.48 48.64 -8.18 7.03 3 0 10.55-999 ?-999 ?-999 ? C2 AMP B1168 mLEU~B 100 49.94 -5.02 7.53 50.05 -5.17 8.52 50.80 -3.26 6.01 50.56 -2.72 4.94 49.68 -3.70 6.91 49.31 -2.63 7.93 3 0 11.06-999 ?-999 ?-999 ? N3 AMP B1168 mASN~B 101 52.04 -3.50 6.42 52.13 -4.03 7.26 53.20 -3.75 4.32 53.45 -3.14 3.27 53.15 -2.97 5.63 54.45 -3.00 6.41 2 0 13.60-999 ?-999 ?-999 ? C2 AMP B1168 mALA~B 102 52.92 -5.05 4.34 52.80 -5.41 5.27 51.77 -5.24 2.18 51.99 -5.06 0.99 52.83 -5.83 3.10 52.49 -7.30 3.42 2 0 15.47-999 ?-999 ?-999 ? C2 AMP B1168 mILE~B 103 50.60 -4.92 2.74 50.58 -5.12 3.72 49.87 -2.97 1.39 49.62 -2.68 0.20 49.48 -4.33 1.97 48.24 -4.23 2.84 3 0 13.62-999 ?-999 ?-999 ? O ACT B1169 mLYS~B 104 50.52 -2.14 2.20 50.64 -2.49 3.13 51.90 -0.92 0.51 51.91 -0.01 -0.33 51.00 -0.83 1.73 51.76 -0.12 2.84 2 0 11.54-999 ?-999 ?-999 ? O ACT B1169 mASN~B 105 52.68 -1.98 0.45 52.52 -2.64 1.18 53.17 -2.95 -1.80 53.93 -3.20 -2.74 53.68 -2.16 -0.60 54.95 -2.75 -0.01 2 0 14.63-999 ?-999 ?-999 ? O ACT B1169 mVAL.B 106 51.90 -3.37 -1.79 51.41 -3.26 -0.92 51.24 -2.82 -4.03 50.63 -1.78 -3.76 51.32 -3.94 -2.99 49.91 -4.53 -2.68 3 0 12.76-999 ?-999 ?-999 ? C2 AMP C1168 mPRO.B 107 51.84 -3.01 -5.24 52.23 -3.91 -5.40 50.53 -1.35 -6.71 50.45 -0.18 -7.11 51.86 -1.88 -6.21 52.70 -2.44 -7.37 3 0 9.75-999 ?-999 ?-999 ? C2 AMP C1168 mGLU.B 108 49.47 -2.17 -6.64 49.69 -3.10 -6.35 47.50 -0.83 -5.90 46.62 -0.06 -6.21 48.13 -1.71 -6.97 47.18 -2.91 -7.20 2 0 8.26-999 ?-999 ?-999 ? N3 AMP C1168 mVAL.B 109 47.91 -0.99 -4.65 48.68 -1.63 -4.53 47.69 1.15 -3.58 48.91 1.47 -3.66 47.27 -0.29 -3.56 47.61 -0.97 -2.20 3 0 10.75-999 ?-999 ?-999 ? O ACT B1169 mVAL.B 110 46.72 2.04 -3.54 45.79 1.66 -3.52 46.81 4.14 -2.19 47.55 5.01 -1.82 47.05 3.48 -3.52 46.41 4.30 -4.62 3 0 7.57-999 ?-999 ?-999 ? CH3 ACT B1169 mARG^B 111 45.81 3.67 -1.43 45.27 2.94 -1.85 44.76 3.25 0.75 44.08 2.37 0.24 45.58 4.24 -0.11 44.81 5.57 -0.23 2 0 -4.85-999 ?-999 ?-999 ? O ACT B1169s mILE^B 112 44.90 3.40 2.06 45.57 4.10 2.30 43.36 3.60 3.89 43.92 4.63 4.38 44.17 2.62 3.05 45.11 1.78 3.92 3 0 5.36-999 ?-999 ?-999 ? O ACT B1169 mPHE^B 113 42.05 3.36 4.01 41.75 2.51 3.58 41.06 3.89 6.18 40.85 4.75 7.05 41.15 4.28 4.72 39.73 4.23 4.14 3 0 4.90-999 ?-999 ?-999 ? O ACT B1169 mALA^B 114 41.11 2.60 6.47 41.27 1.99 5.69 41.52 0.75 8.04 41.49 -0.08 7.16 40.94 2.13 7.83 39.42 2.13 8.22 2 0 8.36-999 ?-999 ?-999 ? O ACT B1169 mALA^B 115 42.00 0.52 9.26 42.10 1.35 9.80 41.93 -0.85 11.21 42.47 -0.11 12.02 42.34 -0.79 9.76 43.86 -1.04 9.63 2 0 6.29-999 ?-999 ?-999 ? O2' AMP B1168 mTHR^B 116 40.96 -1.69 11.53 40.71 -2.35 10.83 39.40 -2.73 13.18 38.93 -3.43 12.29 40.33 -1.58 12.87 39.55 -0.26 12.93 2 0 3.85-999 ?-999 ?-999 ? O2' AMP B1168 mALA.B 117 39.10 -2.88 14.48 39.68 -2.36 15.11 36.94 -2.92 15.69 35.97 -3.48 16.18 38.02 -3.74 14.93 38.56 -4.88 15.79 2 0 -3.29-999 ?-999 ?-999 ? O3' AMP B1168s mASN.B 118 37.07 -1.60 15.70 37.90 -1.28 15.23 34.85 -0.58 15.49 34.88 -0.82 14.26 36.09 -0.71 16.33 36.68 0.69 16.50 2 0 -4.69-999 ?-999 ?-999 ? O3' AMP B1168s mPRO.B 119 33.75 -0.09 16.12 33.75 -0.08 17.12 33.17 1.29 14.25 34.01 2.17 14.50 32.65 0.39 15.36 31.88 1.23 16.36 3 0 8.40-999 ?-999 ?-999 ? O3' AMP B1168 mLEU^B 120 32.65 1.10 13.04 31.86 0.49 13.02 32.13 2.11 10.85 31.29 1.29 10.56 33.21 1.76 11.87 34.24 0.83 11.24 3 0 9.74-999 ?-999 ?-999 ? O3' AMP B1168 mLYS^B 121 32.13 3.36 10.36 32.79 3.97 10.80 32.13 4.22 8.13 33.16 4.78 8.38 31.25 3.77 9.27 30.43 4.98 9.63 2 0 13.45-999 ?-999 ?-999 ? O3' AMP B1168 mVAL^B 122 31.65 4.02 6.91 30.80 3.50 6.88 31.41 5.57 5.15 30.21 5.33 4.98 32.32 4.51 5.72 32.52 3.41 4.69 3 0 12.10-999 ?-999 ?-999 ? O ACT B1169 mILE^B 123 31.99 6.72 4.82 32.97 6.75 5.02 31.46 7.74 2.72 32.60 7.75 2.26 31.24 7.82 4.23 31.68 9.20 4.73 3 0 12.35-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 124 30.38 7.59 1.97 29.52 7.60 2.48 29.74 8.59 -0.15 28.63 8.98 0.27 30.47 7.43 0.52 29.85 6.07 0.03 3 0 13.09-999 ?-999 ?-999 ? O ACT B1169 mALA^B 125 30.38 9.18 -1.16 31.33 8.87 -1.28 29.24 9.52 -3.26 29.95 8.76 -3.89 29.75 10.18 -2.00 30.70 11.29 -2.36 2 0 14.52-999 ?-999 ?-999 ? O ACT B1169 mGLU^B 126 27.99 9.80 -3.61 27.48 10.30 -2.91 27.20 10.68 -5.69 26.45 11.55 -5.27 27.41 9.39 -4.89 26.08 8.63 -4.71 2 0 17.62-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 127 27.88 10.80 -6.82 28.37 9.97 -7.11 26.98 11.99 -8.75 26.61 13.02 -9.30 27.91 12.06 -7.57 29.31 12.41 -8.06 3 0 18.06-999 ?-999 ?-999 ? O3PBAMP C1168 mGLU^B 128 26.67 10.77 -9.15 27.21 10.05 -8.73 25.35 9.01 -10.04 26.07 8.25 -9.37 25.63 10.51 -10.11 26.04 11.00 -11.50 2 0 17.85-999 ?-999 ?-999 ? O3PBAMP C1168 mPRO.B 129 24.26 8.56 -10.67 23.70 9.23 -11.16 25.25 6.31 -11.01 25.91 6.65 -12.01 24.02 7.13 -10.59 22.87 6.90 -11.58 3 0 17.09-999 ?-999 ?-999 ? O3PBAMP C1168 mGLU.B 130 25.56 5.30 -10.20 24.99 5.28 -9.38 28.04 4.89 -10.35 28.99 4.23 -10.76 26.63 4.32 -10.46 26.47 3.67 -11.84 2 0 13.56-999 ?-999 ?-999 ? O3PBAMP C1168 mARG^B 131 28.14 6.11 -9.82 27.27 6.51 -9.56 29.63 7.20 -8.20 29.13 8.20 -7.76 29.43 6.78 -9.66 29.55 7.96 -10.60 2 0 12.77-999 ?-999 ?-999 ? O3PBAMP C1168 mARG^B 132 30.41 6.40 -7.49 30.86 5.67 -8.01 32.06 6.53 -5.71 32.84 5.83 -6.36 30.58 6.56 -6.07 29.84 5.46 -5.34 2 0 13.36-999 ?-999 ?-999 ? O3PBAMP C1168 mGLY^B 133 32.38 7.23 -4.64 31.60 7.72 -4.24 33.68 7.37 -2.57 32.74 7.89 -1.99 33.73 7.30 -4.08-999.99-999.99-999.99 1 0 11.61-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 134 34.73 6.87 -1.93 35.40 6.41 -2.52 35.45 8.32 -0.07 36.52 8.74 -0.55 34.88 6.97 -0.48 35.74 5.81 0.07 3 0 9.03-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 135 34.74 9.00 0.82 33.91 8.54 1.13 35.97 10.17 2.58 36.95 10.87 2.76 35.14 10.30 1.30 33.94 11.19 1.54 3 0 8.69-999 ?-999 ?-999 ? O ACT B1169 mGLY^B 136 35.59 9.24 3.44 34.80 8.69 3.15 35.66 7.95 5.48 34.78 7.24 4.98 36.28 9.07 4.69-999.99-999.99-999.99 1 0 7.64-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 137 36.12 7.81 6.71 36.85 8.46 6.95 35.46 7.41 9.01 36.04 8.45 9.33 35.60 6.80 7.62 36.54 5.56 7.73 3 0 9.53-999 ?-999 ?-999 ? O ACT B1169 mVAL^B 138 34.69 6.73 9.85 34.25 5.94 9.43 34.88 5.90 12.06 34.10 4.94 12.12 34.52 7.11 11.24 33.06 7.55 11.49 3 0 11.77-999 ?-999 ?-999 ? O2PBAMP B1168 mASP^B 139 36.10 5.91 12.60 36.56 6.80 12.55 36.60 4.93 14.71 37.33 5.71 15.30 36.72 4.76 13.22 38.20 4.66 12.80 2 0 8.18-999 ?-999 ?-999 ? O2PBAMP B1168 mGLY.B 140 35.67 4.20 15.33 35.13 3.59 14.75 34.97 5.72 17.13 34.30 6.40 16.33 35.50 4.34 16.78-999.99-999.99-999.99 1 0 6.53-999 ?-999 ?-999 ? O2PBAMP B1168 mHIS.B 141 35.29 6.14 18.36 36.03 5.62 18.78 35.59 8.32 19.40 36.80 8.06 19.52 34.62 7.23 19.02 33.94 6.71 20.30 3 0 8.24-999 ?-999 ?-999 ? O2PBAMP B1168 mSER.B 142 35.03 9.53 19.59 34.04 9.56 19.46 36.41 10.54 21.37 35.92 9.76 22.19 35.80 10.69 19.97 34.92 11.92 19.91 2 0 10.21-999 ?-999 ?-999 ? O2PBAMP B1168 mPRO.B 143 37.50 11.26 21.63 37.82 11.88 20.91 37.31 11.63 24.08 36.60 12.64 23.94 38.14 11.09 22.92 39.47 11.86 22.79 3 0 10.19-999 ?-999 ?-999 ? O1PBAMP B1168 mLEU.B 144 37.44 10.95 25.22 38.05 10.16 25.12 37.65 12.20 27.38 37.15 12.86 28.30 36.78 11.33 26.48 36.43 10.08 27.24 3 0 12.39-999 ?-999 ?-999 ? O2PBAMP B1168 mGLY^B 145 38.95 12.18 27.13 39.23 11.61 26.36 41.29 12.82 27.47 41.55 12.26 26.39 39.86 12.95 27.94-999.99-999.99-999.99 1 0 13.43-999 ?-999 ?-999 ? O1PBAMP B1168 mVAL^B 146 42.19 13.35 28.29 41.81 13.74 29.13 44.33 12.47 28.99 44.03 12.52 30.19 43.62 13.36 27.97 44.17 14.77 28.03 3 0 13.37-999 ?-999 ?-999 ? O1PBAMP B1168 mGLU.B 147 45.27 11.66 28.50 45.41 11.78 27.51 46.77 11.37 30.42 47.45 12.39 30.22 46.04 10.69 29.27 47.09 10.04 28.35 2 0 12.67-999 ?-999 ?-999 ? O1PBAMP B1168 mTHR~B 148 46.62 10.80 31.62 45.95 10.05 31.66 48.66 10.43 32.86 48.80 9.42 32.18 47.39 11.26 32.76 46.60 11.08 34.06 2 0 15.97-999 ?-999 ?-999 ? O3PBAMP B1168 mGLU~B 149 49.58 10.84 33.74 49.39 11.71 34.18 50.38 8.63 34.46 51.02 7.64 34.08 50.76 10.03 34.01 51.64 10.70 35.07 2 0 17.49-999 ?-999 ?-999 ? O3PBAMP B1168 mLYS~B 150 49.35 8.53 35.30 48.94 9.40 35.58 48.35 6.33 34.59 48.66 5.13 34.49 48.88 7.21 35.75 47.78 7.39 36.81 2 0 16.81-999 ?-999 ?-999 ? O3PBAMP B1168 mASP~B 151 47.58 6.95 33.72 47.37 7.90 33.95 48.25 5.88 31.65 48.21 4.83 31.04 47.09 6.28 32.54 46.22 7.19 31.71 2 0 13.07-999 ?-999 ?-999 ? O3PBAMP B1168 mARG~B 152 49.24 6.73 31.52 49.10 7.60 32.01 51.16 5.11 31.28 51.56 4.19 30.56 50.43 6.35 30.71 51.37 7.55 30.59 2 0 13.28-999 ?-999 ?-999 ? O3PBAMP B1168 mGLU~B 153 51.34 5.04 32.59 51.06 5.84 33.12 51.07 2.62 32.90 51.64 1.57 32.62 51.89 3.86 33.19 52.09 4.07 34.70 2 0 15.28-999 ?-999 ?-999 ? O3PBAMP B1168 mGLU~B 154 49.74 2.73 32.92 49.39 3.64 33.15 49.07 1.17 31.13 49.12 0.00 30.85 48.92 1.57 32.61 47.44 1.70 32.98 2 0 12.77-999 ?-999 ?-999 ? O3PAAMP B1168 mARG~B 155 49.14 2.14 30.23 49.04 3.05 30.62 50.68 1.13 28.55 50.78 0.14 27.79 49.33 1.84 28.79 49.28 3.11 27.92 2 0 10.05-999 ?-999 ?-999 ? O3PBAMP B1168 mLYS~B 156 51.70 1.64 29.22 51.47 2.43 29.78 53.06 -0.36 29.61 53.67 -1.24 29.02 53.04 1.06 29.11 54.06 1.92 29.86 2 0 13.03-999 ?-999 ?-999 ? O3PBAMP B1168 mLYS~B 157 52.41 -0.60 30.77 52.00 0.20 31.21 51.58 -2.88 30.39 52.01 -4.03 30.24 52.31 -1.92 31.32 51.56 -1.84 32.67 2 0 12.92-999 ?-999 ?-999 ? N6 AMP B1168 mPHE~B 158 50.51 -2.42 29.77 50.27 -1.48 30.00 50.65 -3.67 27.74 50.70 -4.84 27.42 49.74 -3.23 28.85 48.58 -2.46 28.25 3 0 9.37-999 ?-999 ?-999 ? N6 AMP B1168 mLEU~B 159 51.41 -2.72 27.18 51.32 -1.81 27.57 53.43 -4.03 26.42 53.91 -4.76 25.58 52.29 -3.12 26.05 52.83 -1.90 25.31 3 0 8.55-999 ?-999 ?-999 ? N6 AMP B1168 mARG~B 160 53.86 -4.00 27.67 53.33 -3.41 28.26 54.67 -6.12 28.75 55.36 -7.13 28.55 55.03 -4.79 28.10 55.82 -3.90 29.04 2 0 11.16-999 ?-999 ?-999 ? N6 AMP B1168 mGLU~B 161 53.61 -6.12 29.56 53.09 -5.26 29.57 52.11 -8.09 29.75 52.04 -9.31 30.00 53.24 -7.29 30.34 52.88 -6.87 31.77 2 0 11.39-999 ?-999 ?-999 ? N6 AMP B1168 mVAL~B 162 51.20 -7.46 29.01 51.37 -6.48 28.87 50.31 -8.65 27.04 50.35 -9.85 26.79 50.07 -8.18 28.45 48.78 -7.39 28.56 3 0 8.24-999 ?-999 ?-999 ? N6 AMP B1168 mVAL.B 163 50.49 -7.72 26.11 50.45 -6.77 26.42 52.19 -8.34 24.38 52.49 -8.89 23.32 50.71 -8.13 24.73 50.06 -7.17 23.71 3 0 -5.48-999 ?-999 ?-999 ? N6 AMP B1168s mLYS.B 164 53.10 -7.86 25.23 52.69 -7.30 25.95 55.14 -7.59 23.86 56.08 -8.19 23.33 54.54 -8.12 25.15 54.85 -9.61 25.29 2 0 8.79-999 ?-999 ?-999 ? N6 AMP B1168 mTYR.B 165 54.57 -6.49 23.35 53.78 -6.17 23.86 56.24 -4.86 22.40 56.93 -4.42 21.47 55.10 -5.85 22.13 53.99 -5.09 21.42 3 0 -8.18-999 ?-999 ?-999 ? N1 AMP B1168s mLYS.B 166 56.40 -4.48 23.67 55.72 -4.85 24.29 58.17 -4.27 25.28 57.58 -5.12 25.95 57.48 -3.61 24.10 56.95 -2.23 24.47 2 0 11.57-999 ?-999 ?-999 ? N1 AMP B1168 mLEU.B 167 59.44 -3.88 25.52 59.83 -3.27 24.83 60.27 -3.22 27.74 60.62 -3.54 28.88 60.18 -4.33 26.71 61.59 -4.76 26.28 3 0 14.82-999 ?-999 ?-999 ? N6 AMP B1168 mILE.C 6 31.10 25.44 3.70 30.65 26.12 4.29 30.97 24.11 1.55 29.82 23.65 1.64 31.77 24.44 2.82 32.08 23.13 3.59 3 0 19.42-999 ?-999 ?-999 ? OXT ACT B1169 mLYS^C 7 31.56 24.34 0.37 32.44 24.79 0.47 31.75 22.78 -1.52 32.96 22.71 -1.35 30.97 23.96 -0.93 31.04 25.15 -1.91 2 0 19.94-999 ?-999 ?-999 ? CH3 ACT B1169 mPHE^C 8 31.08 21.87 -2.22 30.09 22.02 -2.25 31.66 20.99 -4.39 30.64 21.48 -4.90 31.75 20.76 -2.89 31.16 19.41 -2.48 3 0 17.41-999 ?-999 ?-999 ? CH3 ACT B1169 mGLU^C 9 32.73 20.64 -5.09 33.48 20.31 -4.53 33.30 19.43 -7.11 34.10 18.74 -6.47 32.80 20.75 -6.54 33.75 21.88 -6.94 2 0 17.78-999 ?-999 ?-999 ? CH3 ACT B1169 mLEU^C 10 32.81 19.07 -8.29 32.10 19.68 -8.64 34.12 18.28 -10.19 33.68 19.09 -11.04 33.26 17.88 -9.00 32.09 17.04 -9.49 3 0 16.99-999 ?-999 ?-999 ? CH3 ACT B1169 mILE^C 11 35.33 17.72 -10.25 35.55 17.11 -9.48 36.39 16.69 -12.17 36.78 15.64 -11.67 36.26 17.96 -11.34 37.65 18.48 -10.85 3 0 16.83-999 ?-999 ?-999 ? CH3 ACT B1169 mASP^C 12 36.01 16.78 -13.43 35.61 17.67 -13.68 37.62 15.59 -14.80 38.24 16.62 -15.06 36.17 15.67 -14.36 35.29 15.85 -15.60 2 0 15.31-999 ?-999 ?-999 ? O3' AMP C1168 mVAL^C 13 38.16 14.38 -14.88 37.54 13.62 -14.67 39.69 13.62 -16.63 39.29 12.47 -16.85 39.56 14.22 -15.25 40.25 13.31 -14.22 3 0 12.73-999 ?-999 ?-999 ? O3' AMP C1168 mPRO.C 14 40.22 14.39 -17.59 40.45 15.33 -17.34 41.54 12.76 -18.94 42.61 13.01 -18.38 40.42 13.79 -18.92 40.83 14.96 -19.80 3 0 12.51-999 ?-999 ?-999 ? O3' AMP C1168 mILE.C 15 41.31 11.64 -19.59 40.40 11.57 -20.00 42.43 10.14 -21.14 41.65 9.31 -21.56 42.34 10.62 -19.70 42.12 9.45 -18.75 3 0 9.58-999 ?-999 ?-999 ? O3' AMP C1168 mPRO.C 16 43.39 10.69 -21.89 43.97 11.37 -21.46 43.84 8.76 -23.37 44.49 8.18 -22.49 43.50 10.25 -23.27 44.63 11.12 -23.83 3 0 9.43-999 ?-999 ?-999 ? C10 EPE C1169 mGLN.C 17 43.42 8.14 -24.46 42.92 8.71 -25.11 45.19 6.49 -24.58 45.97 7.26 -25.11 43.69 6.74 -24.67 43.13 6.32 -26.07 2 0 6.29-999 ?-999 ?-999 ? O2S EPE C1169 mGLY.C 18 45.61 5.46 -23.86 44.88 4.93 -23.43 47.71 5.80 -22.53 48.89 5.57 -22.29 47.05 5.16 -23.74-999.99-999.99-999.99 1 0 -3.36-999 ?-999 ?-999 ? O3S EPE C1169s mTHR.C 19 46.97 6.61 -21.80 46.04 6.74 -22.14 46.84 6.73 -19.33 45.74 6.16 -19.35 47.51 7.24 -20.59 47.36 8.77 -20.63 2 0 5.28-999 ?-999 ?-999 ? C10 EPE C1169 mASN^C 20 47.57 6.93 -18.22 48.52 7.18 -18.40 47.34 8.06 -16.11 48.33 8.75 -16.38 47.04 6.80 -16.87 47.67 5.63 -16.10 2 0 -5.88-999 ?-999 ?-999 ? O2' AMP C1168s mVAL^C 21 46.51 8.34 -15.12 45.75 7.69 -15.03 46.92 8.95 -12.81 46.40 7.90 -12.41 46.71 9.48 -14.24 45.51 10.45 -14.31 3 0 7.91-999 ?-999 ?-999 ? O2' AMP C1168 mILE^C 22 47.75 9.69 -12.10 48.17 10.42 -12.63 47.88 10.81 -10.02 48.52 11.77 -10.45 48.02 9.45 -10.68 49.42 8.86 -10.45 3 0 9.13-999 ?-999 ?-999 ? O2' AMP C1168 mILE^C 23 47.04 10.89 -8.97 46.66 10.00 -8.71 46.95 11.93 -6.82 46.51 10.92 -6.29 46.72 12.16 -8.29 45.28 12.65 -8.53 3 0 9.62-999 ?-999 ?-999 ? CH3 ACT B1169 mGLY^C 24 47.69 12.85 -6.21 48.05 13.55 -6.82 48.27 14.12 -4.13 47.98 15.17 -4.67 47.94 12.81 -4.77-999.99-999.99-999.99 1 0 7.36-999 ?-999 ?-999 ? CH3 ACT B1169 mGLN^C 25 48.77 14.03 -2.91 48.88 13.09 -2.57 50.53 15.07 -1.58 50.96 13.98 -1.20 49.13 15.21 -2.15 48.15 15.42 -1.04 2 0 8.11-999 ?-999 ?-999 ? CH3 ACT B1169 mALA.C 26 51.24 16.19 -1.57 50.74 17.01 -1.86 52.84 17.50 -0.37 51.89 18.00 0.26 52.64 16.20 -1.15 53.56 16.10 -2.36 2 0 8.25-999 ?-999 ?-999 ? O2PBAMP A1168 mHIS.C 27 54.06 18.00 -0.34 54.72 17.40 -0.79 55.88 19.55 -0.15 56.65 18.63 -0.43 54.44 19.27 0.29 54.31 19.22 1.82 3 0 -4.88-999 ?-999 ?-999 ? O5'BAMP A1168s mPHE.C 28 56.24 20.83 -0.22 55.46 21.45 -0.09 57.95 21.23 -1.96 57.63 20.30 -2.66 57.61 21.29 -0.47 58.65 20.51 0.37 3 0 -3.38-999 ?-999 ?-999 ? O4' AMP A1168s mILE.C 29 58.62 22.28 -2.42 58.91 22.94 -1.72 59.66 21.26 -4.47 59.51 20.97 -5.67 58.90 22.42 -3.84 59.63 23.78 -4.07 3 0 4.58-999 ?-999 ?-999 ? O2PBAMP A1168 mLYS~C 30 60.48 20.56 -3.68 60.48 20.87 -2.72 60.46 18.27 -4.64 60.93 17.43 -5.35 61.30 19.45 -4.20 62.28 19.03 -3.13 2 0 8.03-999 ?-999 ?-999 ? O2PBAMP A1168 mTHR~C 31 59.20 18.24 -4.25 58.97 18.92 -3.56 58.39 17.04 -6.30 58.50 15.90 -6.75 58.25 17.28 -4.80 56.80 17.77 -4.53 2 0 8.04-999 ?-999 ?-999 ? O2PBAMP A1168 mVAL~C 32 58.43 18.13 -7.06 58.45 19.00 -6.57 59.70 17.32 -9.07 59.63 16.51 -9.97 58.44 17.98 -8.52 58.11 19.31 -9.21 3 0 9.70-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU~C 33 60.87 17.66 -8.52 60.82 18.38 -7.83 62.15 15.56 -8.50 62.55 14.68 -9.25 62.11 17.00 -8.93 63.32 17.73 -8.39 2 0 12.24-999 ?-999 ?-999 ? O2PBAMP A1168 mASP~C 34 61.69 15.29 -7.29 61.34 16.07 -6.78 60.80 13.00 -7.57 61.14 11.84 -7.80 61.75 13.91 -6.81 61.48 13.85 -5.31 2 0 12.78-999 ?-999 ?-999 ? C2 AMP A1168 mLEU~C 35 59.60 13.51 -7.94 59.43 14.44 -7.60 59.17 12.53 -10.18 59.00 11.43 -10.74 58.65 12.75 -8.76 57.28 13.46 -8.81 3 0 13.77-999 ?-999 ?-999 ? O2PBAMP A1168 mTYR~C 36 59.81 13.54 -10.76 59.78 14.39 -10.24 61.47 12.19 -11.98 61.45 11.27 -12.82 60.50 13.38 -12.06 61.31 14.65 -12.42 3 0 15.80-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU~C 37 62.31 12.20 -10.94 62.18 12.94 -10.29 62.66 9.80 -10.61 63.09 8.78 -11.17 63.33 11.15 -10.84 64.28 11.47 -9.72 2 0 17.67-999 ?-999 ?-999 ? C2 AMP A1168 mALA~C 38 61.61 9.78 -9.80 61.33 10.66 -9.42 60.48 7.87 -10.83 60.64 6.67 -11.03 60.95 8.51 -9.54 59.74 8.68 -8.58 2 0 16.30-999 ?-999 ?-999 ? C2 EPE C1169 mLEU~C 39 59.94 8.68 -11.71 59.94 9.65 -11.45 60.50 7.77 -13.93 60.52 6.65 -14.43 59.40 8.16 -12.96 58.49 9.17 -13.64 3 0 13.04-999 ?-999 ?-999 ? C2 EPE C1169 mVAL~C 40 61.41 8.69 -14.19 61.34 9.51 -13.63 63.34 7.28 -14.91 63.87 6.58 -15.82 62.42 8.45 -15.25 63.17 9.77 -15.54 3 0 14.03-999 ?-999 ?-999 ? N4 EPE C1169 mTHR~C 41 63.56 7.03 -13.61 63.08 7.63 -12.97 63.70 4.60 -13.00 64.30 3.59 -12.57 64.44 5.93 -13.21 65.23 6.27 -11.95 2 0 15.20-999 ?-999 ?-999 ? C7 EPE C1169 mSER.C 42 62.40 4.60 -13.27 62.04 5.48 -13.58 61.46 2.60 -14.38 61.54 1.37 -14.34 61.60 3.40 -13.10 60.21 3.72 -12.58 2 0 12.44-999 ?-999 ?-999 ? C3 EPE C1169 mVAL.C 43 61.22 3.30 -15.48 61.26 4.29 -15.37 61.63 3.36 -17.89 61.40 4.56 -18.09 60.91 2.63 -16.76 59.40 2.63 -17.00 3 0 9.33-999 ?-999 ?-999 ? C7 EPE C1169 mPRO.C 44 62.51 2.67 -18.60 62.68 1.73 -18.31 62.09 3.75 -20.75 61.22 2.96 -21.06 63.15 3.35 -19.75 64.06 2.27 -20.33 3 0 -9.85-999 ?-999 ?-999 ? O8 EPE C1169s mGLY.C 45 62.14 4.96 -21.24 62.86 5.55 -20.87 59.78 5.68 -21.74 58.87 5.94 -22.54 61.17 5.33 -22.26-999.99-999.99-999.99 1 0 8.00-999 ?-999 ?-999 ? O8 EPE C1169 mVAL.C 46 59.58 5.74 -20.42 60.32 5.38 -19.85 58.23 7.76 -20.43 59.23 8.45 -20.59 58.35 6.32 -19.91 58.30 6.30 -18.36 3 0 7.82-999 ?-999 ?-999 ? O8 EPE C1169 mLYS^C 47 57.00 8.14 -20.75 56.35 7.38 -20.71 55.71 10.06 -20.06 54.78 9.38 -19.62 56.63 9.51 -21.12 55.97 9.53 -22.51 2 0 9.31-999 ?-999 ?-999 ? O8 EPE C1169 mPHE^C 48 55.96 11.28 -19.59 56.70 11.78 -20.04 55.07 13.33 -18.43 55.96 14.04 -18.92 55.17 11.81 -18.50 55.78 11.31 -17.18 3 0 11.45-999 ?-999 ?-999 ? C2 EPE C1169 mGLY^C 49 54.06 13.78 -17.70 53.38 13.08 -17.47 53.63 15.12 -15.78 52.77 14.32 -15.35 53.95 15.15 -17.26-999.99-999.99-999.99 1 0 14.19-999 ?-999 ?-999 ? C9 EPE C1169 mILE^C 50 54.31 15.97 -15.01 55.01 16.48 -15.50 53.74 17.57 -13.28 54.49 18.46 -13.72 54.04 16.11 -13.58 55.26 15.75 -12.73 3 0 14.37-999 ?-999 ?-999 ? O2PBAMP A1168 mALA^C 51 52.71 17.82 -12.49 52.15 17.02 -12.28 52.09 19.13 -10.52 51.45 18.20 -10.05 52.45 19.18 -12.00 51.33 19.83 -12.80 2 0 11.76-999 ?-999 ?-999 ? O2PBAMP A1168 mPHE^C 52 52.54 20.14 -9.79 52.99 20.84 -10.34 51.98 21.63 -7.92 52.59 22.61 -8.35 52.41 20.22 -8.35 53.74 19.89 -7.72 3 0 8.19-999 ?-999 ?-999 ? O2PBAMP A1168 mCYH^C 53 50.96 21.72 -7.05 50.60 20.83 -6.77 51.20 23.52 -5.35 50.91 23.16 -4.19 50.44 23.00 -6.56 48.96 22.90 -6.25 2 0 6.92-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU.C 54 52.19 24.36 -5.59 52.47 24.43 -6.55 51.69 25.91 -3.85 50.89 26.55 -4.53 52.80 25.12 -4.52 53.85 26.07 -5.10 2 0 3.91-999 ?-999 ?-999 ? O2PBAMP A1168 mALA.C 55 51.63 25.85 -2.52 52.44 25.46 -2.09 50.73 27.56 -0.93 49.83 28.00 -0.23 50.46 26.32 -1.78 49.91 25.21 -0.93 2 0 -3.62-999 ?-999 ?-999 ? O3PBAMP A1168s mSER.C 56 51.94 28.11 -1.02 52.57 27.57 -1.58 53.28 30.08 -1.30 53.58 29.59 -2.40 52.33 29.36 -0.38 53.05 29.06 0.93 2 0 -4.13-999 ?-999 ?-999 ? O3PBAMP A1168s mGLY.C 57 53.74 31.25 -0.86 53.39 31.51 0.04 54.06 32.49 -2.94 52.95 32.99 -2.96 54.69 32.07 -1.65-999.99-999.99-999.99 1 0 5.87-999 ?-999 ?-999 ? O2PAAMP A1168 mLYS.C 58 54.72 32.19 -4.05 55.60 31.73 -3.91 52.92 31.73 -5.76 52.18 32.11 -6.67 54.14 32.54 -5.35 55.23 32.51 -6.42 2 0 8.34-999 ?-999 ?-999 ? O1PBAMP A1168 mARG.C 59 52.69 30.58 -5.11 53.39 30.34 -4.43 51.43 29.39 -6.86 50.36 29.41 -7.46 51.52 29.76 -5.38 50.25 30.42 -4.86 2 0 7.04-999 ?-999 ?-999 ? O3PBAMP A1168 mLEU^C 60 52.57 28.98 -7.42 53.34 28.97 -6.79 52.60 27.08 -9.00 53.19 26.32 -8.23 52.65 28.59 -8.83 53.92 29.13 -9.47 3 0 8.88-999 ?-999 ?-999 ? O2PBAMP A1168 mVAL^C 61 51.89 26.68 -10.03 51.35 27.38 -10.47 53.33 24.98 -10.99 53.79 25.59 -11.97 51.95 25.29 -10.44 50.85 24.94 -11.47 3 0 9.46-999 ?-999 ?-999 ? O2PBAMP A1168 mARG^C 62 53.99 24.00 -10.36 53.47 23.55 -9.64 55.30 22.39 -11.51 54.54 21.47 -11.21 55.35 23.64 -10.69 56.15 23.42 -9.41 2 0 9.05-999 ?-999 ?-999 ? O2PBAMP A1168 mHIS^C 63 56.10 22.31 -12.57 56.76 23.04 -12.68 57.25 20.72 -14.13 58.20 21.46 -14.34 55.96 21.20 -13.47 54.91 21.52 -14.53 3 0 12.17-999 ?-999 ?-999 ? O2PBAMP A1168 mGLU^C 64 57.28 19.41 -14.40 56.47 18.94 -14.07 57.74 17.78 -16.09 56.69 17.20 -15.83 58.38 18.74 -15.10 59.32 17.98 -14.13 2 0 14.80-999 ?-999 ?-999 ? O2PBAMP A1168 mALA^C 65 58.38 17.56 -17.23 59.25 18.04 -17.33 58.83 16.26 -19.27 59.81 16.97 -19.47 57.81 16.66 -18.23 56.67 17.35 -18.92 2 0 16.89-999 ?-999 ?-999 ? C2 EPE C1169 mASN.C 66 58.63 15.11 -19.93 57.95 14.51 -19.51 58.40 14.61 -22.34 58.75 14.12 -23.41 59.37 14.80 -21.17 60.30 13.61 -20.96 2 0 14.90-999 ?-999 ?-999 ? O8 EPE C1169 mASP~C 67 57.14 15.00 -22.11 57.00 15.33 -21.18 55.20 16.20 -22.92 54.58 16.36 -21.87 56.08 14.97 -23.10 55.22 13.73 -22.92 2 0 14.10-999 ?-999 ?-999 ? O8 EPE C1169 mGLU~C 68 55.09 17.05 -23.93 55.55 16.77 -24.78 52.85 18.13 -23.63 52.23 18.87 -22.88 54.34 18.30 -23.76 54.69 19.33 -24.86 2 0 16.94-999 ?-999 ?-999 ? C6 EPE C1169 mGLU~C 69 52.24 17.17 -24.32 52.84 16.66 -24.93 50.56 16.58 -22.70 49.63 17.10 -22.11 50.83 16.90 -24.17 50.38 15.68 -25.00 2 0 14.96-999 ?-999 ?-999 ? O3S EPE C1169 mLEU~C 70 51.37 15.71 -22.14 52.12 15.41 -22.74 51.47 16.34 -19.77 50.78 16.45 -18.74 51.15 15.25 -20.77 51.97 13.99 -20.46 3 0 13.08-999 ?-999 ?-999 ? C9 EPE C1169 mARG~C 71 52.48 17.14 -20.05 53.01 16.89 -20.86 51.54 19.15 -19.05 51.13 19.52 -17.94 52.76 18.30 -19.20 53.89 19.18 -19.77 2 0 16.48-999 ?-999 ?-999 ? C9 EPE C1169 mASN~C 72 50.95 19.50 -20.19 51.33 19.08 -21.01 48.54 19.84 -19.61 47.77 20.53 -18.97 49.85 20.43 -20.17 49.67 21.04 -21.56 2 0 18.17-999 ?-999 ?-999 ? C9 EPE C1169 mLEU~C 73 48.33 18.54 -19.80 48.98 18.09 -20.41 47.39 17.99 -17.63 46.40 18.18 -16.91 47.22 17.88 -19.13 47.15 16.42 -19.57 3 0 15.87-999 ?-999 ?-999 ? C9 EPE C1169 mALA~C 74 48.61 17.79 -17.15 49.31 17.66 -17.85 48.68 19.17 -15.14 48.05 19.40 -14.10 48.85 17.76 -15.70 50.24 17.23 -15.39 2 0 16.41-999 ?-999 ?-999 ? C9 EPE C1169 mILE~C 75 49.21 20.15 -15.86 49.73 19.85 -16.66 47.55 21.95 -15.41 47.08 22.52 -14.43 49.02 21.54 -15.46 49.75 22.50 -16.41 3 0 15.33-999 ?-999 ?-999 ? O2PBAMP A1168 mASP~C 76 46.81 21.65 -16.47 47.32 21.22 -17.21 44.62 21.38 -15.34 43.84 22.07 -14.74 45.37 21.94 -16.55 44.74 21.32 -17.79 2 0 17.97-999 ?-999 ?-999 ? O2PBAMP A1168 mLEU~C 77 44.88 20.12 -14.99 45.63 19.68 -15.49 44.42 20.08 -12.60 43.56 20.25 -11.75 44.10 19.46 -13.96 44.40 17.97 -13.93 3 0 17.20-999 ?-999 ?-999 ? O2PBAMP A1168 mCYH~C 78 45.69 20.41 -12.40 46.31 20.14 -13.14 45.32 22.42 -11.04 44.85 22.75 -9.96 46.09 21.12 -11.18 47.58 21.43 -11.18 2 0 13.50-999 ?-999 ?-999 ? O2PBAMP A1168 mLYS~C 79 45.21 23.16 -12.14 45.68 22.80 -12.94 42.96 24.22 -11.84 42.33 25.06 -11.19 44.44 24.41 -12.10 44.64 25.22 -13.39 2 0 15.01-999 ?-999 ?-999 ? O2PBAMP A1168 mLYS~C 80 42.39 23.13 -12.37 43.01 22.53 -12.88 40.72 22.42 -10.76 39.78 22.89 -10.13 40.98 22.86 -12.19 40.48 21.79 -13.13 2 0 17.57-999 ?-999 ?-999 ? O3PBAMP A1168 mILE~C 81 41.55 21.51 -10.24 42.26 21.18 -10.86 41.60 22.26 -7.94 40.79 22.52 -7.01 41.38 21.07 -8.86 42.37 19.87 -8.51 3 0 15.40-999 ?-999 ?-999 ? CH3 ACT B1169 mALA~C 82 42.70 22.97 -8.17 43.28 22.57 -8.88 43.13 24.07 -5.95 42.63 24.90 -5.19 43.04 24.22 -7.49 42.06 25.34 -7.89 2 0 12.87-999 ?-999 ?-999 ? O3PBAMP A1168 mALA.C 83 43.77 22.98 -5.52 44.12 22.39 -6.25 45.44 22.64 -3.77 46.23 21.98 -4.46 43.96 22.67 -4.11 43.30 21.33 -3.78 2 0 10.76-999 ?-999 ?-999 ? O3PBAMP A1168 mGLY.C 84 45.81 23.34 -2.72 45.05 23.80 -2.25 47.80 22.06 -2.08 47.14 21.21 -1.48 47.22 23.44 -2.30-999.99-999.99-999.99 1 0 7.01-999 ?-999 ?-999 ? O3PBAMP A1168 mHIS.C 85 49.01 21.89 -2.57 49.31 22.68 -3.10 49.40 19.44 -3.10 50.03 18.40 -2.91 49.85 20.71 -2.40 50.18 20.48 -0.92 3 0 -6.35-999 ?-999 ?-999 ? O2PBAMP A1168s mVAL^C 86 48.40 19.54 -3.96 47.93 20.43 -3.95 49.02 18.32 -5.99 49.54 19.34 -6.51 48.01 18.47 -4.85 46.56 18.64 -5.38 3 0 9.64-999 ?-999 ?-999 ? O2PBAMP A1168 mPHE^C 87 49.35 17.07 -6.32 49.05 16.36 -5.68 49.32 15.90 -8.47 48.51 15.05 -8.06 50.10 16.79 -7.55 51.51 16.24 -7.30 3 0 10.64-999 ?-999 ?-999 ? O2PBAMP A1168 mVAL^C 88 49.62 16.05 -9.76 50.26 16.80 -9.92 50.21 14.75 -11.71 51.08 15.56 -12.08 49.06 15.22 -10.82 48.10 16.07 -11.68 3 0 13.70-999 ?-999 ?-999 ? CH3 ACT B1169 mILE^C 89 50.16 13.47 -12.06 49.43 12.96 -11.61 50.22 12.13 -14.08 49.29 11.39 -13.78 51.03 12.82 -12.99 51.84 11.73 -12.30 3 0 12.67-999 ?-999 ?-999 ? O2' AMP C1168 mTYR^C 90 50.52 12.43 -15.35 51.09 13.23 -15.47 51.22 10.85 -17.04 52.35 11.42 -17.23 50.03 11.63 -16.46 49.44 12.49 -17.56 3 0 10.47-999 ?-999 ?-999 ? C9 EPE C1169 mILE^C 91 50.99 9.57 -17.33 50.06 9.25 -17.15 51.56 7.93 -19.11 50.39 7.55 -19.24 52.01 8.71 -17.87 52.60 7.68 -16.84 3 0 7.68-999 ?-999 ?-999 ? C9 EPE C1169 mARG^C 92 52.53 7.73 -19.99 53.36 8.24 -19.76 53.64 5.93 -21.20 54.70 6.22 -20.64 52.43 6.88 -21.18 52.46 7.73 -22.46 2 0 5.50-999 ?-999 ?-999 ? C9 EPE C1169 mASN.C 93 53.47 4.77 -21.84 52.55 4.65 -22.21 54.97 3.14 -20.66 56.01 2.51 -20.58 54.52 3.77 -22.00 55.74 4.32 -22.70 2 0 -3.53-999 ?-999 ?-999 ? N4 EPE C1169s mALA.C 94 54.15 3.36 -19.63 53.40 4.00 -19.84 52.93 2.62 -17.70 52.01 3.34 -18.06 54.31 2.73 -18.33 55.22 3.54 -17.44 2 0 -3.96-999 ?-999 ?-999 ? C2 EPE C1169s mTRP~C 95 52.79 1.67 -16.77 53.59 1.08 -16.67 51.87 2.03 -14.58 53.03 2.02 -14.09 51.60 1.50 -15.98 51.28 0.02 -15.83 3 0 4.56-999 ?-999 ?-999 ? C2 EPE C1169s mPRO~C 96 50.80 2.50 -13.92 49.94 2.57 -14.42 51.72 1.84 -11.67 52.46 2.22 -10.79 51.00 2.87 -12.53 49.58 3.12 -12.05 3 0 6.38-999 ?-999 ?-999 ? O2' AMP C1168 mILE~C 97 51.45 0.54 -11.85 50.79 0.32 -12.58 53.63 -0.41 -11.15 54.36 -0.87 -10.25 52.12 -0.43 -10.97 51.58 -1.87 -11.15 3 0 5.96-999 ?-999 ?-999 ? C2 AMP C1168 mASN~C 98 54.11 0.11 -12.28 53.41 0.44 -12.92 56.26 1.24 -11.72 57.48 1.20 -11.52 55.56 0.16 -12.55 55.83 0.54 -14.02 2 0 7.74-999 ?-999 ?-999 ? C2 AMP C1168 mVAL~C 99 55.49 2.24 -11.30 54.52 2.11 -11.49 55.47 3.72 -9.24 56.01 4.58 -8.56 56.04 3.40 -10.63 55.87 4.66 -11.49 3 0 10.54-999 ?-999 ?-999 ? C2 AMP C1168 mLEU~C 100 54.37 3.10 -8.84 54.10 2.33 -9.42 54.46 3.43 -6.35 54.44 4.33 -5.52 53.66 3.58 -7.63 52.31 2.94 -7.48 3 0 11.06-999 ?-999 ?-999 ? N3 AMP C1168 mASN~C 101 55.22 2.35 -6.20 55.23 1.71 -6.97 57.06 3.22 -4.86 57.31 3.73 -3.78 55.97 2.19 -4.96 56.48 0.77 -4.78 2 0 13.56-999 ?-999 ?-999 ? C2 AMP C1168 mALA~C 102 57.69 3.55 -5.98 57.43 3.01 -6.77 58.03 5.97 -5.55 58.60 6.73 -4.75 58.68 4.65 -5.97 59.40 4.76 -7.32 2 0 15.47-999 ?-999 ?-999 ? C2 AMP C1168 mILE~C 103 56.83 6.24 -6.06 56.46 5.55 -6.68 55.74 7.48 -4.24 55.91 8.50 -3.59 56.12 7.45 -5.74 54.88 7.61 -6.64 3 0 13.47-999 ?-999 ?-999 ? CH3 ACT B1169 mLYS~C 104 55.23 6.36 -3.71 55.14 5.61 -4.36 56.03 6.60 -1.39 55.85 7.16 -0.28 54.85 6.26 -2.29 54.40 4.83 -1.96 2 0 11.29-999 ?-999 ?-999 ? CH3 ACT B1169 mASN~C 105 57.22 6.24 -1.82 57.23 5.87 -2.75 59.16 7.71 -1.22 60.19 7.94 -0.59 58.41 6.38 -1.02 59.31 5.16 -1.27 2 0 14.44-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL.C 106 58.66 8.60 -2.07 57.90 8.26 -2.63 58.89 10.65 -0.86 57.74 10.69 -0.46 59.21 9.95 -2.14 58.63 10.75 -3.36 3 0 12.73-999 ?-999 ?-999 ? C2 AMP A1168 mPRO.C 107 59.90 11.18 -0.17 60.80 11.17 -0.61 58.60 12.90 1.25 57.99 13.09 2.29 59.59 11.73 1.18 60.97 12.13 1.72 3 0 9.73-999 ?-999 ?-999 ? C2 AMP A1168 mGLU.C 108 58.44 13.65 0.17 59.03 13.40 -0.60 56.04 14.22 -0.01 55.09 14.93 0.32 57.47 14.73 0.13 57.74 15.70 -1.03 2 0 8.21-999 ?-999 ?-999 ? N3 AMP A1168 mVAL.C 109 55.87 13.03 -0.59 56.71 12.53 -0.81 53.87 12.05 0.43 54.44 11.27 1.18 54.54 12.52 -0.86 54.55 11.39 -1.91 3 0 10.79-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL.C 110 52.65 12.54 0.65 52.31 13.12 -0.09 50.78 11.25 1.62 50.51 10.40 2.46 51.89 12.27 1.88 51.30 13.61 2.54 3 0 8.06-999 ?-999 ?-999 ? OXT ACT B1169 mARG^C 111 50.17 11.29 0.44 50.55 11.96 -0.20 48.75 10.37 -1.33 49.11 11.30 -2.05 49.03 10.42 0.14 47.77 10.88 0.88 2 0 -4.84-999 ?-999 ?-999 ? CH3 ACT B1169s mILE^C 112 48.20 9.25 -1.80 48.11 8.53 -1.12 46.27 8.88 -3.23 45.76 8.05 -2.49 47.78 9.13 -3.20 48.54 8.00 -3.92 3 0 -5.10-999 ?-999 ?-999 ? CH3 ACT B1169s mPHE^C 113 45.54 9.64 -4.05 46.09 10.28 -4.59 43.62 8.55 -5.16 42.58 7.91 -4.99 44.08 9.54 -4.12 43.47 10.93 -4.46 3 0 4.70-999 ?-999 ?-999 ? CH3 ACT B1169 mALA^C 114 44.35 8.45 -6.28 45.22 8.95 -6.26 45.06 7.29 -8.34 45.99 8.09 -8.48 43.89 7.65 -7.44 42.88 8.43 -8.27 2 0 8.18-999 ?-999 ?-999 ? CH3 ACT B1169 mALA^C 115 45.01 6.09 -8.91 44.33 5.48 -8.50 45.01 4.91 -10.97 44.53 3.84 -10.60 45.88 5.70 -10.03 47.05 4.85 -9.53 2 0 6.09-999 ?-999 ?-999 ? O2' AMP C1168 mTHR^C 116 44.76 5.43 -12.18 45.30 6.23 -12.42 43.72 5.39 -14.43 44.25 6.47 -14.66 43.75 4.82 -13.03 42.37 5.11 -12.42 2 0 -3.69-999 ?-999 ?-999 ? O2' AMP C1168s mALA.C 117 43.10 4.63 -15.33 42.95 3.69 -15.04 41.16 5.17 -16.78 40.63 5.42 -17.88 42.67 5.16 -16.63 43.30 4.35 -17.75 2 0 -3.37-999 ?-999 ?-999 ? O3' AMP C1168s mASN.C 118 40.43 4.87 -15.71 40.97 4.65 -14.90 38.41 6.25 -15.84 39.08 7.22 -15.47 38.94 4.86 -15.79 38.31 4.15 -14.59 2 0 -4.79-999 ?-999 ?-999 ? O3' AMP C1168s mPRO.C 119 37.17 6.41 -16.29 36.74 5.63 -16.75 36.66 8.02 -14.60 36.49 7.14 -13.74 36.53 7.68 -16.08 35.08 7.41 -16.45 3 0 8.46-999 ?-999 ?-999 ? O3' AMP C1168 mLEU^C 120 36.97 9.27 -14.32 36.89 9.88 -15.11 36.91 11.09 -12.65 37.04 11.98 -13.46 37.40 9.70 -12.97 38.93 9.65 -12.90 3 0 9.84-999 ?-999 ?-999 ? O3' AMP C1168 mLYS^C 121 36.41 11.29 -11.44 36.27 10.45 -10.91 36.85 12.82 -9.64 37.03 11.88 -8.88 36.08 12.60 -10.94 34.60 12.72 -10.63 2 0 13.48-999 ?-999 ?-999 ? O3' AMP C1168 mVAL^C 122 37.31 14.05 -9.43 37.25 14.65 -10.23 36.82 15.31 -7.41 36.27 16.27 -7.98 37.84 14.47 -8.14 39.17 15.27 -8.30 3 0 12.06-999 ?-999 ?-999 ? CH3 ACT B1169 mILE^C 123 36.57 14.99 -6.14 37.06 14.18 -5.82 36.51 16.74 -4.50 37.44 16.31 -3.79 35.66 15.77 -5.30 34.85 14.88 -4.33 3 0 12.34-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL^C 124 36.22 18.03 -4.65 35.43 18.21 -5.24 36.09 19.85 -3.06 34.95 20.18 -3.43 37.00 19.07 -4.00 37.64 20.02 -5.03 3 0 13.09-999 ?-999 ?-999 ? CH3 ACT B1169 mALA^C 125 36.57 20.13 -1.85 37.42 19.65 -1.62 36.51 22.42 -0.97 37.72 22.58 -0.82 35.89 21.04 -0.93 35.93 20.51 0.48 2 0 14.58-999 ?-999 ?-999 ? CH3 ACT B1169 mGLU^C 126 35.69 23.44 -1.15 34.75 23.18 -1.40 35.50 25.34 0.26 34.27 25.34 0.39 36.14 24.82 -1.00 35.73 25.69 -2.20 2 0 17.50-999 ?-999 ?-999 ? O3PBAMP A1168 mVAL^C 127 36.33 25.78 1.20 37.28 25.80 0.90 35.77 27.69 2.64 35.12 28.24 3.55 35.86 26.18 2.52 36.79 25.63 3.64 3 0 17.98-999 ?-999 ?-999 ? O3PBAMP A1168 mGLU^C 128 36.40 28.36 1.68 36.68 27.78 0.91 37.31 30.08 0.38 37.89 29.17 -0.25 36.66 29.78 1.72 37.59 30.07 2.89 2 0 17.61-999 ?-999 ?-999 ? O3PBAMP A1168 mPRO.C 129 37.21 31.32 -0.12 36.75 32.03 0.42 39.31 31.20 -1.38 39.95 31.55 -0.39 37.80 31.47 -1.44 37.46 32.93 -1.80 3 0 16.97-999 ?-999 ?-999 ? O3PBAMP A1168 mGLU.C 130 39.83 30.51 -2.40 39.14 30.26 -3.08 41.74 29.12 -1.50 42.92 28.91 -1.41 41.24 30.15 -2.53 42.15 31.37 -2.48 2 0 13.43-999 ?-999 ?-999 ? O3PBAMP A1168 mARG^C 131 40.82 28.50 -0.75 39.88 28.78 -0.92 40.41 26.24 -0.11 39.23 26.14 0.25 41.20 27.49 0.22 40.92 27.95 1.66 2 0 12.58-999 ?-999 ?-999 ? O3PBAMP A1168 mARG^C 132 41.06 25.28 -0.79 42.03 25.46 -0.93 41.26 22.84 -0.93 42.48 22.92 -0.77 40.42 24.08 -1.28 40.30 24.15 -2.79 2 0 13.30-999 ?-999 ?-999 ? O3PBAMP A1168 mGLY^C 133 40.58 21.70 -0.84 39.59 21.81 -0.97 40.46 19.30 -1.21 39.26 19.41 -1.47 41.23 20.43 -0.58-999.99-999.99-999.99 1 0 11.66-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL^C 134 41.16 18.20 -1.48 42.14 18.25 -1.26 39.85 16.20 -0.99 40.44 15.88 0.03 40.54 17.04 -2.06 41.55 16.19 -2.83 3 0 9.06-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL^C 135 38.58 15.89 -1.21 38.20 16.28 -2.04 37.55 13.65 -0.77 36.89 12.86 -0.09 37.84 15.04 -0.27 36.52 15.74 0.08 3 0 8.75-999 ?-999 ?-999 ? CH3 ACT B1169 mGLY^C 136 37.96 13.33 -1.99 38.36 14.08 -2.52 37.87 11.95 -3.99 38.00 12.97 -4.63 37.83 11.99 -2.48-999.99-999.99-999.99 1 0 7.70-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL^C 137 37.76 10.75 -4.54 37.74 9.99 -3.89 36.57 9.60 -6.27 36.16 8.83 -5.41 37.68 10.59 -5.98 39.03 10.10 -6.59 3 0 9.44-999 ?-999 ?-999 ? CH3 ACT B1169 mVAL^C 138 36.12 9.61 -7.51 36.47 10.36 -8.07 35.89 7.95 -9.15 35.98 8.53 -10.22 35.19 8.61 -7.98 33.89 9.29 -8.48 3 0 11.74-999 ?-999 ?-999 ? O3PBAMP C1168 mASP^C 139 36.41 6.74 -8.93 36.17 6.37 -8.03 36.39 4.96 -10.57 36.08 3.92 -9.99 37.25 6.02 -9.88 38.42 5.39 -9.11 2 0 8.18-999 ?-999 ?-999 ? O3PBAMP C1168 mGLY.C 140 35.98 5.25 -11.80 36.33 6.11 -12.16 33.71 4.21 -11.92 33.18 5.12 -11.24 35.10 4.37 -12.53-999.99-999.99-999.99 1 0 6.72-999 ?-999 ?-999 ? O3PBAMP C1168 mHIS.C 141 33.13 3.03 -12.13 33.73 2.33 -12.52 31.57 1.73 -10.73 32.46 0.90 -10.48 31.75 2.78 -11.80 31.03 2.36 -13.08 3 0 8.14-999 ?-999 ?-999 ? O3PBAMP C1168 mSER.C 142 30.38 1.75 -10.14 29.76 2.46 -10.48 29.83 -0.62 -9.61 29.64 -0.88 -10.82 30.00 0.82 -9.08 28.70 1.32 -8.42 2 0 9.83-999 ?-999 ?-999 ? O3PBAMP C1168 mPRO.C 143 29.92 -1.59 -8.71 30.08 -1.31 -7.77 28.43 -3.34 -9.77 27.39 -2.85 -9.32 29.79 -2.98 -9.15 29.99 -3.79 -7.88 3 0 9.91-999 ?-999 ?-999 ? O3PBAMP C1168 mLEU.C 144 28.48 -4.17 -10.80 29.41 -4.40 -11.09 26.81 -6.03 -10.83 25.67 -6.48 -11.04 27.26 -4.68 -11.43 27.51 -4.84 -12.93 3 0 12.02-999 ?-999 ?-999 ? O3PBAMP C1168 mGLY^C 145 27.71 -6.71 -10.14 28.61 -6.26 -10.09 28.68 -8.60 -8.93 29.71 -7.93 -8.85 27.42 -7.98 -9.51-999.99-999.99-999.99 1 0 13.60-999 ?-999 ?-999 ? O3PBAMP C1168 mVAL^C 146 28.59 -9.87 -8.53 27.69 -10.28 -8.69 30.21 -11.64 -8.88 29.42 -12.41 -9.48 29.69 -10.60 -7.93 29.25 -11.26 -6.61 3 0 13.50-999 ?-999 ?-999 ? O2PBAMP C1168 mGLU.C 147 31.53 -11.73 -9.00 32.06 -11.13 -8.40 31.80 -14.11 -9.62 31.71 -14.48 -8.45 32.11 -12.65 -9.97 33.62 -12.45 -10.09 2 0 12.67-999 ?-999 ?-999 ? O2PBAMP C1168 mTHR~C 148 31.67 -14.94 -10.65 31.71 -14.48 -11.54 32.80 -17.13 -10.64 33.82 -16.56 -11.06 31.49 -16.38 -10.48 30.53 -16.93 -11.55 2 0 15.96-999 ?-999 ?-999 ? O1PBAMP C1168 mGLU~C 149 32.78 -18.43 -10.35 31.92 -18.77 -9.99 34.47 -19.13 -12.02 35.69 -19.10 -12.26 33.98 -19.24 -10.56 33.74 -20.70 -10.17 2 0 17.39-999 ?-999 ?-999 ? O1PBAMP C1168 mLYS~C 150 33.55 -19.07 -12.98 32.61 -19.14 -12.65 34.64 -17.59 -14.63 35.63 -17.52 -15.34 33.93 -18.90 -14.40 32.69 -18.93 -15.31 2 0 16.63-999 ?-999 ?-999 ? O1PBAMP C1168 mASP~C 151 34.10 -16.52 -14.04 33.25 -16.72 -13.55 36.11 -15.24 -13.52 37.05 -14.64 -14.05 34.71 -15.20 -14.13 33.90 -14.17 -13.35 2 0 12.91-999 ?-999 ?-999 ? O1PBAMP C1168 mARG~C 152 36.22 -15.91 -12.38 35.35 -16.27 -12.04 38.50 -16.76 -12.62 39.61 -16.27 -12.80 37.51 -16.09 -11.71 37.35 -16.90 -10.43 2 0 13.27-999 ?-999 ?-999 ? O1PBAMP C1168 mGLU~C 153 38.11 -17.89 -13.20 37.19 -18.20 -12.98 39.44 -17.70 -15.25 40.61 -17.73 -15.63 39.01 -18.59 -14.11 38.39 -19.92 -14.60 2 0 15.32-999 ?-999 ?-999 ? O1PBAMP C1168 mGLU~C 154 38.54 -16.85 -15.74 37.65 -16.88 -15.28 39.89 -14.86 -16.44 40.79 -14.53 -17.21 38.88 -15.96 -16.85 37.62 -15.41 -17.53 2 0 12.80-999 ?-999 ?-999 ? O2PAAMP C1168 mARG~C 155 39.76 -14.31 -15.23 38.99 -14.61 -14.67 42.08 -13.95 -14.47 43.14 -13.32 -14.67 40.75 -13.31 -14.82 40.25 -12.37 -13.70 2 0 10.07-999 ?-999 ?-999 ? O1PBAMP C1168 mLYS~C 156 42.07 -15.18 -13.98 41.15 -15.53 -13.79 44.06 -16.16 -15.06 45.28 -15.96 -15.18 43.32 -15.91 -13.74 43.06 -17.19 -12.97 2 0 13.14-999 ?-999 ?-999 ? O1PBAMP C1168 mLYS~C 157 43.33 -16.57 -16.08 42.35 -16.69 -15.87 44.42 -15.49 -18.00 45.46 -15.44 -18.66 43.94 -16.80 -17.38 42.90 -17.48 -18.28 2 0 12.98-999 ?-999 ?-999 ? N6 AMP C1168 mPHE~C 158 43.66 -14.41 -17.84 42.78 -14.56 -17.39 45.49 -12.78 -17.70 46.42 -12.40 -18.39 44.12 -13.12 -18.31 43.09 -12.04 -17.94 3 0 9.47-999 ?-999 ?-999 ? N6 AMP C1168 mLEU~C 159 45.63 -12.95 -16.40 44.85 -13.35 -15.92 48.05 -13.45 -16.13 49.20 -13.02 -16.06 46.88 -12.54 -15.78 46.71 -12.46 -14.27 3 0 8.49-999 ?-999 ?-999 ? N6 AMP C1168 mARG~C 160 47.79 -14.69 -16.54 46.81 -14.89 -16.61 49.12 -15.78 -18.33 50.26 -15.95 -18.72 48.83 -15.65 -16.84 48.45 -17.01 -16.23 2 0 11.17-999 ?-999 ?-999 ? N6 AMP C1168 mGLU~C 161 48.11 -15.67 -19.18 47.24 -15.44 -18.75 48.42 -14.60 -21.42 49.13 -14.57 -22.43 48.32 -15.88 -20.62 47.21 -16.75 -21.20 2 0 11.48-999 ?-999 ?-999 ? N6 AMP C1168 mVAL~C 162 47.74 -13.55 -20.97 47.29 -13.70 -20.09 48.78 -11.36 -21.23 49.76 -11.17 -21.95 47.69 -12.30 -21.71 46.28 -11.68 -21.69 3 0 8.36-999 ?-999 ?-999 ? N6 AMP C1168 mVAL.C 163 48.66 -10.82 -20.02 47.85 -11.12 -19.51 50.88 -10.55 -18.82 51.95 -9.95 -18.67 49.66 -9.87 -19.50 48.99 -8.79 -18.59 3 0 -5.54-999 ?-999 ?-999 ? N6 AMP C1168s mLYS.C 164 50.74 -11.82 -18.47 49.80 -12.16 -18.57 52.49 -12.12 -16.71 53.70 -12.19 -16.53 51.84 -12.66 -17.98 52.90 -12.87 -19.07 2 0 8.82-999 ?-999 ?-999 ? N6 AMP C1168 mTYR.C 165 51.64 -11.60 -15.85 50.69 -11.61 -16.16 52.11 -12.10 -13.49 52.66 -11.85 -12.42 52.09 -11.06 -14.58 51.19 -9.93 -14.13 3 0 -8.25-999 ?-999 ?-999 ? N1 AMP C1168s mLYS.C 166 51.44 -13.22 -13.72 50.98 -13.25 -14.60 51.74 -15.59 -13.55 51.62 -15.62 -14.76 51.37 -14.30 -12.78 49.95 -14.48 -12.20 2 0 11.56-999 ?-999 ?-999 ? N1 AMP C1168 mLEU.C 167 52.19 -16.61 -12.83 52.34 -16.39 -11.86 51.32 -18.89 -13.11 51.27 -19.91 -13.78 52.45 -17.92 -13.40 53.77 -18.49 -12.86 3 0 14.84-999 ?-999 ?-999 ? N6 AMP C1168