HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 25-AUG-03 1Q9U COMPND UNCHARACTERIZED PROTEIN APC35924; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 1422; SOURCE 4 GENE: APC35924; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR Y.KIM,H.LI,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL GENOMICS (MCSG) HET CSD A 57 16 HET CME A 78 10 HET CSD B 57 16 HET CME B 78 10 HET ZN A 401 1 HET ZN B 402 1 HET ZN A 403 1 HET ZN B 404 1 HET ZN B 405 1 HET ZN B 406 1 HET ZN A 407 1 HET ZN B 408 1 HET ZN B 409 1 HET ZN B 410 1 HET ZN A 411 1 HET ZN A 412 1 HET ZN A 413 1 HET ZN B 414 1 HET ZN B 415 1 HET ZN B 416 1 HET ZN A 417 1 SITE 1 AC1 4 GLU A 26 GLU A 68 ASP A 105 HOH A 427 SITE 1 AC2 4 GLU B 14 GLU B 17 GLU B 26 HOH B 419 SITE 1 AC3 6 ASP A 114 ZN A 411 MET B 1 HIS B 3 SITE 1 AC4 3 GLU B 21 GLU B 61 ARG B 118 SITE 1 AC5 4 GLU B 68 ASP B 105 HOH B 422 HOH B 553 SITE 1 AC6 4 GLU A 14 GLU A 17 HOH B 489 HOH B 563 SITE 1 AC7 8 GLU A 20 ASP A 46 ZN A 413 HOH A 468 SITE 1 AC8 4 GLU A 38 GLU A 42 GLU B 38 GLU B 42 SITE 1 AC9 5 GLU A 85 HOH A 458 HOH A 490 GLU B 38 SITE 1 BC1 4 GLU A 21 GLN A 25 TYR B 4 ASP B 124 SITE 1 BC2 4 ASP A 114 ZN A 403 HOH A 440 HOH A 541 SITE 1 BC3 4 MET A 1 HIS A 3 HOH A 484 HOH B 535 SITE 1 BC4 5 GLU A 20 ASP A 46 ZN A 407 HOH A 431 SITE 1 BC5 5 GLU B 68 HOH B 458 HOH B 529 HOH B 537 SITE 1 BC6 5 HOH A 531 GLU B 17 GLU B 20 HOH B 492 SITE 1 BC7 4 CSD B 57 ASN B 58 HOH B 555 HOH B 571 SITE 1 BC8 4 CSD A 57 ASN A 58 HOH A 536 HOH A 537 mALA.A 0 20.12 43.53 25.47 21.09 43.37 25.66 18.37 43.49 23.71 18.01 44.39 22.95 18.68 43.78 25.17 18.32 45.23 25.51 2 0 8.85-999 ?-999 ?-999 ? ZN ZN A 412 mMET.A 1 18.51 42.23 23.31 18.81 41.60 24.03 16.75 41.95 21.66 15.94 41.39 22.38 18.25 41.83 21.93 18.75 40.41 21.70 2 0 -5.60-999 ?-999 ?-999 ? ZN ZN A 412s mPHE.A 2 16.39 42.69 20.62 17.15 43.07 20.08 14.31 41.69 19.68 13.09 41.59 19.66 14.98 42.90 20.31 14.82 44.13 19.39 3 0 6.86-999 ?-999 ?-999 ? ZN ZN A 412 mHIS^A 3 15.12 40.74 19.21 16.10 40.90 19.37 15.09 38.25 19.02 16.08 38.18 19.75 14.57 39.59 18.52 14.93 39.71 17.04 3 0 -6.56-999 ?-999 ?-999 ? ZN ZN A 412s mTYR^A 4 14.39 37.20 18.63 13.58 37.42 18.09 14.90 35.16 17.60 13.92 35.09 16.85 14.79 35.84 18.95 13.75 35.11 19.80 3 0 8.27-999 ?-999 ?-999 ? ZN ZN A 412 mTHR^A 5 16.08 34.65 17.28 16.78 34.73 17.99 17.03 32.70 16.12 17.94 32.57 16.93 16.29 34.03 15.98 17.11 34.99 15.08 2 0 8.52-999 ?-999 ?-999 ? ZN ZN A 412 mVAL^A 6 16.63 31.72 15.32 15.86 31.95 14.72 17.73 30.03 13.96 17.13 30.44 12.96 17.27 30.41 15.35 16.31 29.31 15.87 3 0 11.48-999 ?-999 ?-999 ? ZN ZN A 412 mASP^A 7 18.83 29.27 13.88 19.27 29.07 14.75 18.70 27.41 12.46 18.56 26.69 13.46 19.31 28.79 12.59 20.84 28.65 12.56 2 0 13.27-999 ?-999 ?-999 ? ZN ZN A 412 mVAL.A 8 18.31 27.05 11.24 18.43 27.76 10.55 18.63 25.11 9.88 19.36 25.82 9.18 17.76 25.73 10.97 16.29 25.79 10.51 3 0 16.89-999 ?-999 ?-999 ? ZN ZN A 412 mSER.A 9 18.57 23.80 9.73 17.94 23.33 10.34 18.68 22.94 7.40 19.30 22.60 6.38 19.40 23.13 8.73 19.86 21.77 9.27 2 0 18.04-999 ?-999 ?-999 ? ZN ZN A 407 mTHR.A 10 17.37 23.15 7.41 17.01 23.42 8.31 16.57 24.20 5.28 17.01 25.28 5.66 16.54 22.99 6.23 15.08 22.76 6.62 2 0 14.72-999 ?-999 ?-999 ? ZN ZN A 407 mGLY~A 11 16.08 23.99 4.07 15.76 23.06 3.89 14.82 25.96 3.35 14.03 25.69 4.25 16.02 25.06 3.09-999.99-999.99-999.99 1 0 13.77-999 ?-999 ?-999 ? ZN ZN A 407 mMET~A 12 14.69 27.03 2.59 15.39 27.14 1.88 12.18 27.35 2.77 11.43 27.48 3.74 13.58 27.97 2.78 13.65 29.10 1.75 2 0 11.61-999 ?-999 ?-999 ? ZN ZN A 407 mASN~A 13 11.81 26.67 1.68 12.50 26.62 0.96 10.17 25.00 2.67 9.07 24.98 3.24 10.48 26.07 1.61 10.25 25.49 0.22 2 0 8.47-999 ?-999 ?-999 ? ZN ZN A 407 mGLU~A 14 11.11 24.10 2.92 11.95 24.21 2.39 10.69 23.73 5.26 9.78 23.39 6.02 10.89 23.06 3.90 12.09 22.10 3.94 2 0 -8.96-999 ?-999 ?-999 ? ZN ZN A 407s mTHR~A 15 11.55 24.71 5.55 12.23 24.89 4.84 10.09 26.03 7.05 9.53 25.91 8.14 11.48 25.43 6.82 12.51 26.57 6.86 2 0 9.76-999 ?-999 ?-999 ? ZN ZN A 407 mILE~A 16 9.53 26.67 6.04 10.08 26.71 5.20 7.17 26.17 6.48 6.25 26.35 7.29 8.20 27.26 6.19 7.81 28.04 4.91 3 0 6.71-999 ?-999 ?-999 ? ZN ZN A 407 mGLU~A 17 7.33 25.03 5.83 8.11 25.00 5.20 6.50 23.42 7.48 5.48 23.21 8.13 6.41 23.92 6.04 6.73 22.78 5.07 2 0 -5.05-999 ?-999 ?-999 ? ZN ZN A 407s mARG~A 18 7.73 23.26 7.98 8.47 23.50 7.35 7.45 23.76 10.38 6.88 23.37 11.41 7.94 22.77 9.34 9.42 22.46 9.57 2 0 8.51-999 ?-999 ?-999 ? ZN ZN A 407 mLEU~A 19 7.65 25.05 10.12 8.13 25.23 9.26 5.68 26.14 11.11 5.12 26.31 12.19 7.21 26.10 11.03 7.74 27.46 10.59 3 0 8.94-999 ?-999 ?-999 ? ZN ZN A 407 mGLU~A 20 5.00 25.99 9.98 5.57 25.89 9.16 3.02 24.85 10.86 2.07 25.02 11.62 3.54 25.99 9.97 3.01 25.80 8.56 2 0 6.06-999 ?-999 ?-999 ? ZN ZN A 413s mGLU~A 21 3.66 23.69 10.76 4.41 23.67 10.10 3.52 22.80 13.06 2.67 22.55 13.91 3.24 22.56 11.57 3.94 21.28 11.10 2 0 -8.54-999 ?-999 ?-999 ? ZN ZN A 407s mSER~A 22 4.71 23.30 13.36 5.30 23.46 12.58 4.09 24.57 15.36 3.61 24.39 16.49 5.09 23.57 14.75 6.51 24.14 14.78 2 0 9.57-999 ?-999 ?-999 ? ZN ZN A 401 mLEU~A 23 3.76 25.62 14.62 4.20 25.65 13.72 1.45 26.04 15.37 0.85 26.32 16.41 2.82 26.63 15.10 2.70 27.77 14.08 3 0 9.56-999 ?-999 ?-999 ? ZN ZN A 401 mLYS~A 24 0.97 25.22 14.44 1.58 25.08 13.66 -0.47 23.77 15.85 -1.50 23.80 16.51 -0.34 24.59 14.56 -0.61 23.69 13.35 2 0 9.87-999 ?-999 ?-999 ? ZN ZN A 413 mGLN~A 25 0.59 23.04 16.18 1.35 23.10 15.54 0.46 23.07 18.64 0.06 22.58 19.69 0.60 22.21 17.39 1.90 21.41 17.49 2 0 -7.19-999 ?-999 ?-999 ? ZN ZN A 401s mGLU~A 26 0.80 24.35 18.52 1.12 24.62 17.61 -0.53 26.17 19.53 -0.67 27.15 20.27 0.69 25.27 19.65 1.96 26.13 19.76 2 0 -5.34-999 ?-999 ?-999 ? ZN ZN A 401s mGLY.A 27 -1.40 25.86 18.58 -1.15 25.07 18.02 -2.53 27.91 17.59 -3.46 28.73 17.60 -2.63 26.63 18.40-999.99-999.99-999.99 1 0 8.62-999 ?-999 ?-999 ? ZN ZN A 401 mPHE.A 28 -1.41 28.10 16.90 -0.73 27.37 17.00 -1.45 28.95 14.60 -0.80 28.04 14.06 -1.22 29.28 16.08 0.21 29.82 16.24 3 0 6.76-999 ?-999 ?-999 ? ZN ZN A 417 mGLY^A 29 -2.37 29.67 13.97 -2.84 30.34 14.54 -2.04 30.58 11.74 -1.98 31.71 12.20 -2.63 29.45 12.56-999.99-999.99-999.99 1 0 8.26-999 ?-999 ?-999 ? ZN ZN A 413 mVAL^A 30 -1.59 30.28 10.52 -1.67 29.32 10.26 -2.18 32.04 8.94 -2.93 31.43 8.18 -1.02 31.32 9.65 -0.09 30.70 8.59 3 0 6.16-999 ?-999 ?-999 ? ZN ZN A 413 mLEU^A 31 -2.31 33.33 9.20 -1.63 33.70 9.84 -3.03 34.63 7.20 -3.89 34.76 6.34 -3.38 34.13 8.60 -3.69 35.34 9.49 3 0 8.20-999 ?-999 ?-999 ? O CME A 78 mTRP^A 32 -1.76 34.94 7.00 -1.16 34.77 7.78 0.19 35.35 5.69 0.84 35.30 6.74 -1.31 35.47 5.73 -1.71 36.95 5.64 3 0 8.29-999 ?-999 ?-999 ? ZN ZN A 413 mGLN^A 33 0.75 35.26 4.50 0.11 35.24 3.73 2.56 35.74 2.98 1.75 35.71 2.06 2.20 35.21 4.35 2.75 33.80 4.54 2 0 8.15-999 ?-999 ?-999 ? ZN ZN A 413 mPHE^A 34 3.77 36.26 2.84 4.34 36.29 3.66 5.65 36.83 1.44 6.34 37.03 2.44 4.15 36.74 1.53 3.45 38.08 1.21 3 0 10.80-999 ?-999 ?-999 ? ZN ZN A 413 mSER^A 35 6.15 36.63 0.23 5.46 36.45 -0.47 7.98 38.11 -0.32 7.64 38.65 -1.37 7.57 36.67 -0.03 7.89 35.80 -1.24 2 0 12.90-999 ?-999 ?-999 ? ZN ZN A 407 mVAL~A 36 8.70 38.72 0.60 8.87 38.17 1.42 10.09 40.10 -0.83 10.06 41.05 -1.62 9.18 40.07 0.41 10.02 40.53 1.61 3 0 10.73-999 ?-999 ?-999 ? ZN ZN B 416 mTHR~A 37 10.89 39.06 -0.97 10.79 38.37 -0.26 11.12 38.99 -3.42 11.43 39.81 -4.29 11.84 38.95 -2.08 12.65 37.64 -1.98 2 0 13.29-999 ?-999 ?-999 ? ZN ZN B 416 mGLU~A 38 10.15 38.10 -3.59 10.00 37.49 -2.81 8.70 39.36 -5.14 8.71 39.82 -6.28 9.38 38.03 -4.83 8.31 36.93 -4.74 2 0 -14.74-999 ?-999 ?-999 ? ZN ZN B 416s mLYS~A 39 8.11 39.96 -4.11 8.19 39.47 -3.24 8.35 42.33 -4.78 8.02 43.05 -5.72 7.41 41.23 -4.25 6.83 41.65 -2.90 2 0 11.63-999 ?-999 ?-999 ? ZN ZN B 416 mLEU~A 40 9.52 42.46 -4.17 9.68 41.81 -3.43 11.05 43.20 -5.96 11.19 44.11 -6.79 10.46 43.48 -4.59 11.57 43.63 -3.54 3 0 10.76-999 ?-999 ?-999 ? ZN ZN B 416 mGLN~A 41 11.41 41.95 -6.22 11.26 41.30 -5.48 10.89 41.78 -8.60 11.19 42.13 -9.75 11.97 41.62 -7.53 12.54 40.20 -7.51 2 0 14.51-999 ?-999 ?-999 ? ZN ZN B 416 mGLU~A 42 9.64 41.53 -8.24 9.53 41.25 -7.28 8.45 43.12 -9.60 8.14 43.43 -10.75 8.54 41.66 -9.18 7.23 41.22 -8.51 2 0 -15.04-999 ?-999 ?-999 ? ZN ZN B 416s mLYS~A 43 8.73 44.03 -8.66 8.96 43.64 -7.77 9.97 45.95 -9.60 10.10 47.14 -9.90 8.69 45.46 -8.94 8.44 46.25 -7.65 2 0 13.04-999 ?-999 ?-999 ? ZN ZN B 416 mGLY.A 44 10.92 45.04 -9.80 10.69 44.12 -9.49 13.20 46.02 -9.51 14.16 46.64 -9.98 12.17 45.40 -10.44-999.99-999.99-999.99 1 0 15.23-999 ?-999 ?-999 ? ZN ZN B 416 mLEU.A 45 13.02 45.86 -8.21 12.21 45.32 -7.96 15.07 45.46 -6.93 14.96 44.27 -7.18 13.95 46.43 -7.25 13.21 46.81 -5.97 3 0 12.96-999 ?-999 ?-999 ? ZN ZN B 416 mASP.A 46 16.15 45.99 -6.37 16.10 46.97 -6.18 17.34 44.59 -4.66 17.80 45.24 -3.73 17.30 45.16 -6.07 18.58 45.93 -6.36 2 0 12.03-999 ?-999 ?-999 ? ZN ZN B 414s mPHE.A 47 16.86 43.37 -4.51 16.50 42.97 -5.35 16.87 41.20 -3.60 15.96 40.73 -4.26 16.85 42.67 -3.22 15.59 42.99 -2.42 3 0 12.36-999 ?-999 ?-999 ? ZN ZN B 414 mSER.A 48 17.91 40.48 -3.18 18.57 40.98 -2.62 18.13 38.09 -2.37 18.49 36.93 -2.55 18.04 39.06 -3.54 19.25 38.87 -4.45 2 0 14.82-999 ?-999 ?-999 ? ZN ZN B 414 mTHR.A 49 17.83 38.56 -1.17 17.58 39.52 -1.14 16.51 37.03 0.13 15.51 37.73 0.21 17.88 37.67 -0.02 18.16 38.45 1.28 2 0 15.27-999 ?-999 ?-999 ? ZN ZN B 414 mPRO.A 50 16.45 35.69 0.14 17.32 35.21 0.05 14.57 35.38 1.66 15.25 35.26 2.68 15.15 35.02 0.29 15.52 33.54 0.17 3 0 16.37-999 ?-999 ?-999 ? ZN ZN A 407 mMET^A 51 13.32 35.82 1.68 12.88 35.85 0.78 11.16 36.15 2.81 10.55 36.71 1.90 12.67 36.23 2.92 13.08 37.66 3.28 2 0 14.70-999 ?-999 ?-999 ? N CME B 78 mVAL^A 52 10.55 35.47 3.77 11.17 35.08 4.46 8.62 35.73 5.18 9.20 35.35 6.20 9.11 35.31 3.80 8.69 33.85 3.55 3 0 11.89-999 ?-999 ?-999 ? O CME A 78 mILE^A 53 7.57 36.54 5.18 7.23 36.78 4.28 5.64 36.34 6.64 4.80 36.27 5.73 6.98 37.02 6.42 6.80 38.56 6.39 3 0 8.41-999 ?-999 ?-999 ? O CME A 78 mLEU^A 54 5.45 35.82 7.85 6.23 35.93 8.47 3.50 35.90 9.33 4.14 36.32 10.29 4.21 35.16 8.20 4.47 33.72 8.65 3 0 5.91-999 ?-999 ?-999 ? O CME A 78 mGLU^A 55 2.19 36.07 9.19 1.84 35.72 8.33 0.61 35.53 10.83 -0.14 34.86 10.13 1.36 36.71 10.22 0.36 37.66 9.57 2 0 3.51-999 ?-999 ?-999 ? O CME A 78 mVAL^A 56 0.81 35.30 12.13 1.41 35.95 12.59 -0.69 34.56 13.96 -0.45 35.59 14.60 0.18 34.16 12.78 1.25 33.13 13.20 3 0 3.80-999 ?-999 ?-999 ? O CME A 78 mCYHA 57 -1.71 33.77 14.27 -1.80 32.95 13.71 -3.27 32.97 16.08 -3.77 32.04 15.44 -2.61 34.15 15.36 -3.65 35.15 14.81 2 0 -3.67-999 ?-999 ?-999 ? ZN ZN A 417s mASN^A 58 -3.27 33.03 17.41 -2.83 33.86 17.76 -4.99 32.88 18.78 -4.80 33.78 19.59 -3.84 32.01 18.28 -2.93 31.64 19.44 2 0 -3.95-999 ?-999 ?-999 ? ZN ZN A 417s mPRO^A 59 -6.21 32.65 18.27 -6.23 31.89 17.62 -7.61 33.70 20.12 -7.89 34.84 20.51 -7.41 33.42 18.64 -8.55 32.59 18.04 3 0 5.82-999 ?-999 ?-999 ? ZN ZN A 417 mGLN^A 60 -7.51 32.66 20.94 -7.29 31.79 20.49 -6.68 33.78 22.96 -7.01 34.60 23.80 -7.69 32.81 22.37 -7.59 31.45 23.07 2 0 7.29-999 ?-999 ?-999 ? ZN ZN A 417 mGLU^A 61 -5.43 33.68 22.51 -5.29 32.97 21.83 -4.63 36.01 22.56 -4.39 36.94 23.32 -4.39 34.57 23.01 -3.02 34.09 22.52 2 0 5.00-999 ?-999 ?-999 ? ZN ZN A 417 mALA^A 62 -5.10 36.17 21.33 -5.23 35.32 20.82 -6.50 38.15 21.61 -6.39 39.31 22.01 -5.39 37.49 20.79 -5.83 37.38 19.32 2 0 4.49-999 ?-999 ?-999 ? ZN ZN A 417 mALA^A 63 -7.57 37.41 21.86 -7.54 36.48 21.49 -8.18 38.40 24.00 -8.56 39.46 24.50 -8.67 37.96 22.63 -9.77 36.92 22.77 2 0 8.16-999 ?-999 ?-999 ? ZN ZN A 417 mARG^A 64 -7.30 37.59 24.59 -7.05 36.79 24.04 -5.97 39.18 26.01 -6.22 39.98 26.92 -6.75 37.86 25.92 -5.85 36.69 26.34 2 0 8.96-999 ?-999 ?-999 ? ZN ZN A 417 mVAL^A 65 -5.05 39.43 25.09 -4.92 38.73 24.38 -5.15 41.88 24.78 -5.06 42.94 25.40 -4.30 40.68 25.17 -3.00 40.66 24.31 3 0 8.49-999 ?-999 ?-999 ? CZ CME A 78 mLEU^A 66 -5.99 41.72 23.76 -5.98 40.82 23.34 -7.79 43.26 24.44 -8.06 44.45 24.59 -6.85 42.82 23.33 -7.66 42.42 22.10 3 0 9.97-999 ?-999 ?-999 ? ZN ZN A 417 mASN^A 67 -8.29 42.31 25.22 -8.01 41.37 24.99 -8.44 43.29 27.48 -9.04 43.94 28.33 -9.18 42.67 26.31 -10.00 41.46 26.76 2 0 12.72-999 ?-999 ?-999 ? ZN ZN A 417 mGLU^A 68 -7.12 43.10 27.52 -6.75 42.55 26.78 -6.02 45.14 28.21 -6.19 46.06 29.02 -6.32 43.68 28.58 -5.01 42.90 28.74 2 0 -12.66-999 ?-999 ?-999 ? CZ CME A 78s mASN^A 69 -5.61 45.35 26.96 -5.55 44.52 26.40 -5.48 46.69 24.94 -4.78 46.01 24.19 -5.27 46.67 26.46 -3.81 46.98 26.79 2 0 11.76-999 ?-999 ?-999 ? CZ CME A 78 mLEU^A 70 -6.46 47.48 24.51 -6.93 47.98 25.23 -5.64 47.95 22.19 -5.55 47.47 21.06 -6.81 47.58 23.10 -7.93 48.62 22.94 3 0 12.00-999 ?-999 ?-999 ? CZ CME A 78 mLEU^A 71 -4.76 48.82 22.68 -4.94 49.12 23.62 -2.67 48.15 21.47 -1.81 48.35 20.61 -3.62 49.27 21.89 -2.83 50.35 22.63 3 0 10.76-999 ?-999 ?-999 ? CZ CME A 78 mVAL^A 72 -2.80 46.98 22.08 -3.52 46.94 22.78 -2.23 45.47 20.26 -1.43 44.78 19.62 -1.93 45.88 21.71 -2.15 44.66 22.62 3 0 7.08-999 ?-999 ?-999 ? CZ CME A 78 mGLY^A 73 -3.38 45.89 19.75 -3.97 46.42 20.36 -2.67 46.11 17.42 -2.51 45.61 16.30 -3.71 45.56 18.38-999.99-999.99-999.99 1 0 8.06-999 ?-999 ?-999 ? CZ CME A 78 mTYR^A 74 -1.96 47.15 17.86 -2.21 47.46 18.78 0.26 46.83 16.85 1.16 47.11 16.04 -0.90 47.78 17.06 -0.39 49.06 17.73 3 0 8.46-999 ?-999 ?-999 ? CZ CME A 78 mPHE^A 75 0.25 45.71 17.56 -0.53 45.62 18.17 0.80 43.35 17.02 1.50 42.35 17.16 1.31 44.71 17.45 2.05 44.57 18.79 3 0 4.94-999 ?-999 ?-999 ? OH CME A 78 mLEU^A 76 -0.43 43.29 16.50 -0.89 44.17 16.45 -1.20 42.04 14.53 -1.32 43.10 13.94 -1.01 42.03 16.05 -2.39 41.81 16.69 3 0 4.30-999 ?-999 ?-999 ? N CME A 78 mPRO^A 77 -1.18 40.86 13.89 -1.32 41.00 12.91 0.47 39.33 14.82 1.27 40.22 14.58 -1.00 39.51 14.44 -1.33 38.59 13.25 3 0 2.44-999 ?-999 ?-999 ? N CME A 78 mLYS^A 79 4.18 38.24 14.40 3.63 38.30 15.24 6.19 37.23 13.30 6.89 37.22 14.31 4.99 38.15 13.19 5.47 39.55 12.79 2 0 2.42-999 ?-999 ?-999 ? C CME A 78 mLEU^A 80 6.41 36.44 12.25 5.72 36.51 11.53 8.20 35.76 10.80 7.50 36.04 9.83 7.57 35.54 12.17 7.14 34.08 12.29 3 0 5.48-999 ?-999 ?-999 ? O CME A 78 mVAL^A 81 9.52 35.63 10.71 9.98 35.40 11.57 11.14 34.62 9.18 11.89 34.20 10.06 10.21 35.81 9.45 11.09 37.09 9.45 3 0 8.82-999 ?-999 ?-999 ? O CME A 78 mVAL^A 82 11.04 34.06 7.97 10.33 34.45 7.39 12.75 33.57 6.43 12.19 34.12 5.49 11.92 32.96 7.56 11.15 31.75 7.01 3 0 11.89-999 ?-999 ?-999 ? O CME A 78 mTYR^A 83 14.07 33.50 6.54 14.40 33.02 7.36 16.26 33.37 5.49 16.59 32.60 6.39 14.94 34.09 5.53 15.16 35.58 5.84 3 0 14.66-999 ?-999 ?-999 ? ZN ZN A 412 mGLN^A 84 17.03 33.63 4.44 16.66 34.30 3.80 19.48 33.97 4.26 19.47 34.94 3.50 18.33 32.99 4.28 18.35 32.17 2.99 2 0 15.30-999 ?-999 ?-999 ? ZN ZN A 412 mGLU^A 85 20.46 33.70 5.11 20.31 32.88 5.66 22.86 33.61 5.02 22.90 32.51 5.57 21.65 34.53 5.21 21.73 35.17 6.59 2 0 -13.55-999 ?-999 ?-999 ? ZN ZN A 412s mASN^A 86 23.84 34.06 4.25 23.67 34.96 3.85 24.75 31.80 3.76 25.43 30.92 4.31 25.05 33.28 4.02 25.99 33.41 5.23 2 0 15.78-999 ?-999 ?-999 ? ZN ZN A 412 mGLY^A 87 23.74 31.53 2.94 23.27 32.33 2.57 22.69 29.38 3.72 22.35 28.21 3.53 23.39 30.16 2.62-999.99-999.99-999.99 1 0 18.31-999 ?-999 ?-999 ? ZN ZN A 412 mTHR^A 88 22.48 30.01 4.88 22.82 30.95 4.90 20.44 29.94 6.25 20.28 31.17 6.29 21.82 29.35 6.01 22.61 29.53 7.32 2 0 16.19-999 ?-999 ?-999 ? ZN ZN A 412 mTHR^A 89 19.45 29.07 6.43 19.72 28.11 6.37 17.92 29.81 8.17 18.47 29.12 9.02 18.09 29.51 6.69 17.06 28.45 6.27 2 0 15.80-999 ?-999 ?-999 ? ZN ZN A 412 mLYS^A 90 17.17 30.87 8.46 16.80 31.35 7.67 15.44 31.59 10.01 14.74 31.87 9.03 16.92 31.27 9.84 17.74 32.53 10.19 2 0 12.82-999 ?-999 ?-999 ? ZN ZN A 412 mILE^A 91 14.97 31.53 11.25 15.62 31.22 11.94 13.69 32.87 12.69 14.32 32.59 13.71 13.59 31.88 11.55 12.73 30.71 12.03 3 0 12.41-999 ?-999 ?-999 ? O CME A 78 mGLY^A 92 13.07 34.03 12.53 12.58 34.16 11.68 11.85 35.68 13.91 10.87 35.60 13.16 13.16 35.01 13.60-999.99-999.99-999.99 1 0 10.36-999 ?-999 ?-999 ? ZN ZN A 412 mMET^A 93 11.82 36.36 15.05 12.66 36.33 15.59 11.01 38.20 16.35 11.97 38.10 17.12 10.63 37.06 15.44 9.69 36.13 16.20 2 0 7.75-999 ?-999 ?-999 ? C CME A 78 mPRO^A 94 10.30 39.33 16.24 9.59 39.34 15.54 10.01 39.95 18.45 8.97 39.29 18.45 10.62 40.45 17.13 9.82 41.61 16.53 3 0 7.39-999 ?-999 ?-999 ? OH CME A 78 mLYS^A 95 10.65 40.23 19.58 11.48 40.77 19.47 8.82 40.42 21.32 8.77 41.64 21.45 10.12 39.74 20.86 11.16 39.91 21.96 2 0 6.64-999 ?-999 ?-999 ? OH CME A 78 mPRO^A 96 7.76 39.64 21.57 7.89 38.66 21.43 6.72 41.16 23.25 6.13 42.24 23.37 6.51 40.26 22.02 5.62 39.06 22.32 3 0 3.71-999 ?-999 ?-999 ? OH CME A 78 mTHR^A 97 7.56 40.72 24.17 7.97 39.83 23.95 8.52 42.80 25.12 8.32 43.79 25.84 7.83 41.47 25.40 8.72 40.67 26.37 2 0 7.05-999 ?-999 ?-999 ? OH CME A 78 mMET^A 98 9.35 42.83 24.08 9.45 41.96 23.60 9.06 45.03 23.05 9.10 46.23 23.30 10.05 44.06 23.71 11.19 43.75 22.74 2 0 8.09-999 ?-999 ?-999 ? OH CME A 78 mLEU^A 99 8.17 44.49 22.22 8.25 43.50 22.10 6.22 45.95 22.56 6.06 47.16 22.60 7.17 45.32 21.55 6.37 44.48 20.55 3 0 5.82-999 ?-999 ?-999 ? OH CME A 78 mVAL^A 100 5.59 45.13 23.40 5.81 44.16 23.31 5.34 46.42 25.51 4.72 47.19 26.24 4.64 45.69 24.37 3.69 44.61 24.94 3 0 6.67-999 ?-999 ?-999 ? OH CME A 78 mGLY^A 101 6.64 46.19 25.65 7.03 45.54 24.99 7.30 48.36 26.57 7.29 49.07 27.58 7.40 46.85 26.69-999.99-999.99-999.99 1 0 9.82-999 ?-999 ?-999 ? OH CME A 78 mMET^A 102 7.22 48.85 25.34 7.23 48.15 24.62 5.82 50.87 25.58 5.68 52.09 25.67 7.13 50.28 25.08 7.28 50.55 23.58 2 0 11.24-999 ?-999 ?-999 ? OH CME A 78 mMET^A 103 4.86 50.01 25.91 5.12 49.05 25.80 3.52 50.76 27.87 2.53 51.32 28.37 3.55 50.45 26.38 2.50 49.40 26.03 2 0 11.56-999 ?-999 ?-999 ? OH CME A 78 mASN^A 104 4.58 50.41 28.60 5.30 49.97 28.07 3.45 50.05 30.76 2.87 50.66 31.66 4.64 50.67 30.04 4.65 52.18 30.30 2 0 14.18-999 ?-999 ?-999 ? OH CME A 78 mASP^A 105 3.09 48.84 30.36 3.66 48.46 29.63 2.44 46.78 31.42 2.53 45.84 30.63 1.96 48.15 30.94 0.88 47.97 29.88 2 0 -13.36-999 ?-999 ?-999 ? CZ CME A 78s mPRO^A 106 2.77 46.66 32.72 2.65 47.49 33.26 2.33 44.20 33.09 2.80 43.11 32.76 3.25 45.40 33.30 3.40 45.73 34.79 3 0 13.04-999 ?-999 ?-999 ? ZN ZN A 403 mALA^A 107 1.03 44.40 33.29 0.79 45.33 33.55 0.04 42.79 31.70 -0.04 41.58 31.48 0.05 43.32 33.12 -1.35 43.79 33.51 2 0 10.72-999 ?-999 ?-999 ? ZN ZN A 403 mLEU^A 108 0.10 43.69 30.73 0.14 44.64 31.05 1.40 42.54 29.03 1.39 41.50 28.37 0.11 43.30 29.33 0.01 44.53 28.42 3 0 10.03-999 ?-999 ?-999 ? CZ CME A 78 mLYS^A 109 2.52 43.06 29.54 2.39 43.89 30.09 3.86 41.00 29.81 4.53 40.15 29.22 3.81 42.43 29.30 4.94 43.26 29.93 2 0 9.63-999 ?-999 ?-999 ? CZ CME A 78 mGLU^A 110 3.16 40.72 30.92 2.68 41.50 31.32 2.48 38.40 30.48 2.93 37.27 30.30 3.13 39.37 31.47 2.35 39.33 32.78 2 0 7.01-999 ?-999 ?-999 ? ZN ZN A 403 mILE^A 111 1.40 38.84 29.84 1.10 39.77 30.09 1.65 37.83 27.66 1.80 36.73 27.12 0.73 38.00 28.87 -0.63 38.61 28.43 3 0 5.62-999 ?-999 ?-999 ? ZN ZN A 403 mALA^A 112 2.29 38.92 27.25 2.09 39.75 27.78 4.35 37.90 26.35 4.84 37.26 25.42 3.19 38.88 26.10 3.74 40.28 25.82 2 0 6.41-999 ?-999 ?-999 ? CZ CME A 78 mALA^A 113 4.78 37.79 27.60 4.31 38.37 28.26 5.40 35.44 27.77 6.17 34.57 27.34 5.87 36.88 27.94 6.32 37.12 29.38 2 0 7.29-999 ?-999 ?-999 ? ZN ZN A 403 mASP^A 114 4.14 35.19 28.09 3.64 35.98 28.43 3.52 33.48 26.47 3.88 32.37 26.08 3.58 33.85 27.95 2.17 33.84 28.57 2 0 4.37-999 ?-999 ?-999 ? ZN ZN A 403s mILE^A 115 3.09 34.43 25.65 2.85 35.28 26.10 4.39 34.03 23.59 4.61 33.16 22.75 3.00 34.20 24.21 2.27 35.37 23.53 3 0 6.28-999 ?-999 ?-999 ? SD CME A 78 mGLU^A 116 5.33 34.86 24.03 5.02 35.51 24.72 7.33 33.43 23.76 7.95 32.87 22.86 6.70 34.81 23.53 7.56 35.89 24.20 2 0 6.67-999 ?-999 ?-999 ? SD CME A 78 mLYS^A 117 7.17 32.89 24.97 6.66 33.45 25.62 7.22 30.49 24.33 7.99 29.64 23.86 7.74 31.57 25.28 7.40 31.16 26.71 2 0 8.95-999 ?-999 ?-999 ? ZN ZN A 411 mARG^A 118 5.92 30.53 24.06 5.43 31.28 24.51 5.78 29.69 21.73 6.05 28.69 21.07 5.29 29.56 23.17 3.78 29.72 23.23 2 0 6.70-999 ?-999 ?-999 ? ZN ZN A 401 mLEU^A 119 5.89 30.92 21.24 5.63 31.65 21.88 7.81 30.69 19.76 8.21 30.07 18.77 6.36 31.13 19.87 6.21 32.60 19.47 3 0 7.52-999 ?-999 ?-999 ? SG CME A 78 mALA^A 120 8.62 31.00 20.77 8.19 31.50 21.52 10.15 29.09 20.73 11.05 28.54 20.13 10.02 30.62 20.73 10.78 31.22 21.91 2 0 10.42-999 ?-999 ?-999 ? SD CME A 78 mALA^A 121 9.24 28.41 21.41 8.56 28.98 21.88 9.02 26.45 20.02 9.68 25.53 19.55 9.25 26.95 21.45 8.15 26.43 22.36 2 0 7.70-999 ?-999 ?-999 ? ZN ZN A 401 mCYH^A 122 8.06 27.07 19.34 7.59 27.80 19.85 8.98 26.82 17.10 9.26 25.93 16.28 7.74 26.69 17.97 6.62 27.57 17.42 2 0 8.44-999 ?-999 ?-999 ? ZN ZN A 401 mLEU^A 123 9.71 27.92 17.26 9.35 28.56 17.93 12.00 27.07 16.86 12.61 26.47 15.97 10.94 28.12 16.50 11.50 29.52 16.75 3 0 11.98-999 ?-999 ?-999 ? ZN ZN A 401 mASP^A 124 12.22 26.84 18.15 11.66 27.39 18.77 12.95 24.48 18.02 13.89 23.75 17.72 13.21 25.86 18.59 13.23 25.75 20.12 2 0 11.88-999 ?-999 ?-999 ? ZN ZN A 401 mARG^A 125 11.69 24.13 17.88 11.04 24.84 18.16 11.54 22.63 15.86 11.32 21.53 15.34 11.29 22.83 17.35 9.83 22.59 17.68 2 0 10.71-999 ?-999 ?-999 ? ZN ZN A 401 mCYH^A 126 11.99 23.68 15.19 12.11 24.51 15.73 13.77 23.36 13.55 14.22 23.18 12.42 12.28 23.59 13.76 11.85 24.88 13.03 2 0 13.90-999 ?-999 ?-999 ? ZN ZN A 401 mARG^A 127 14.53 23.40 14.64 14.04 23.58 15.49 16.24 21.71 14.31 15.29 20.90 14.48 15.96 23.19 14.54 16.66 23.67 15.82 2 0 16.12-999 ?-999 ?-999 ? ZN ZN A 401 mALA^B 0 9.30 58.02 24.37 10.08 57.49 24.70 6.96 57.88 23.55 7.10 56.66 23.58 8.13 58.81 23.89 8.53 59.62 22.66 2 0 15.72-999 ?-999 ?-999 ? OH CME B 78 mMET^B 1 5.81 58.48 23.26 5.85 59.48 23.32 4.97 56.78 21.76 5.47 57.23 20.73 4.60 57.74 22.90 3.52 58.71 22.44 2 0 -14.14-999 ?-999 ?-999 ? ZN ZN B 410s mPHE^B 2 4.72 55.49 21.93 4.28 55.26 22.80 4.18 54.55 19.67 4.55 54.05 18.61 5.07 54.51 20.90 5.07 53.09 21.49 3 0 11.39-999 ?-999 ?-999 ? OH CME B 78 mHIS^B 3 3.01 55.16 19.81 2.83 55.57 20.70 1.60 56.57 18.31 1.71 57.52 19.08 2.08 55.18 18.69 0.87 54.31 19.03 3 0 -11.21-999 ?-999 ?-999 ? OH CME B 78s mTYR^B 4 1.10 56.67 17.08 1.13 55.82 16.56 -0.88 57.54 16.18 -1.10 56.65 15.36 0.54 57.91 16.56 1.27 58.40 15.31 3 0 -8.87-999 ?-999 ?-999 ? ZN ZN B 410s mTHR^B 5 -1.85 58.22 16.79 -1.53 58.93 17.42 -4.04 59.22 16.27 -3.77 60.26 16.89 -3.25 57.94 16.53 -3.85 57.20 17.73 2 0 9.24-999 ?-999 ?-999 ? ZN ZN B 410 mVAL^B 6 -4.99 59.16 15.35 -5.08 58.26 14.91 -7.29 59.94 15.04 -7.66 58.81 14.72 -5.82 60.31 15.01 -5.50 60.87 13.59 3 0 8.08-999 ?-999 ?-999 ? ZN ZN B 410 mASP^B 7 -8.12 60.90 15.43 -7.67 61.75 15.70 -10.08 61.14 14.09 -9.64 62.15 13.56 -9.57 60.72 15.47 -10.23 61.64 16.51 2 0 10.91-999 ?-999 ?-999 ? ZN ZN B 410 mVAL^B 8 -10.99 60.37 13.52 -11.25 59.56 14.05 -13.07 60.83 12.36 -13.65 60.21 13.25 -11.55 60.72 12.21 -11.20 59.66 11.13 3 0 12.20-999 ?-999 ?-999 ? ZN ZN B 410 mSER^B 9 -13.71 61.61 11.50 -13.12 62.04 10.81 -15.96 60.67 10.95 -17.12 60.44 11.32 -15.16 61.80 11.58 -15.56 63.11 10.91 2 0 13.27-999 ?-999 ?-999 ? ZN ZN B 402 mTHR^B 10 -15.35 59.96 10.01 -14.40 60.25 9.84 -16.07 57.56 10.07 -15.33 57.34 11.03 -15.99 58.87 9.30 -15.30 58.62 7.94 2 0 9.87-999 ?-999 ?-999 ? ZN ZN B 402 mGLY^B 11 -16.98 56.69 9.63 -17.52 57.01 8.85 -16.06 54.45 9.74 -15.24 54.85 8.90 -17.14 55.39 10.24-999.99-999.99-999.99 1 0 6.68-999 ?-999 ?-999 ? ZN ZN B 405 mMET^B 12 -16.05 53.22 10.23 -16.79 53.04 10.88 -14.84 52.05 8.35 -13.72 52.24 7.84 -15.04 52.22 9.85 -15.38 50.86 10.45 2 0 6.34-999 ?-999 ?-999 ? ZN ZN B 405 mASN^B 13 -15.90 51.69 7.64 -16.73 51.59 8.18 -15.30 52.61 5.38 -14.39 52.44 4.58 -15.86 51.45 6.19 -17.26 51.11 5.66 2 0 6.20-999 ?-999 ?-999 ? ZN ZN B 405 mGLU^B 14 -15.88 53.79 5.57 -16.62 53.79 6.25 -14.04 55.37 5.26 -13.28 55.90 4.46 -15.45 54.97 4.85 -16.43 56.11 5.10 2 0 -5.09-999 ?-999 ?-999 ? ZN ZN B 402s mTHR^B 15 -13.69 55.13 6.52 -14.39 54.71 7.10 -11.34 54.63 6.20 -10.35 55.15 5.69 -12.35 55.49 6.96 -12.18 55.28 8.48 2 0 8.46-999 ?-999 ?-999 ? ZN ZN B 402 mILE^B 16 -11.60 53.33 6.09 -12.45 53.03 6.53 -10.56 52.89 3.92 -9.46 52.90 3.35 -10.68 52.45 5.38 -11.15 50.99 5.47 3 0 5.90-999 ?-999 ?-999 ? ZN ZN B 415 mGLU^B 17 -11.69 53.27 3.35 -12.49 53.22 3.95 -10.84 54.93 1.74 -10.02 54.94 0.82 -11.76 53.73 1.96 -13.20 54.13 1.64 2 0 4.80-999 ?-999 ?-999 ? ZN ZN B 415s mARG^B 18 -11.00 55.94 2.59 -11.70 55.78 3.28 -8.75 56.91 2.82 -7.89 57.54 2.22 -10.22 57.16 2.52 -10.80 58.20 3.48 2 0 7.73-999 ?-999 ?-999 ? ZN ZN B 402 mLEU^B 19 -8.47 55.98 3.73 -9.27 55.53 4.14 -6.38 55.02 2.87 -5.22 55.35 2.57 -7.08 55.67 4.07 -7.03 54.74 5.29 3 0 8.79-999 ?-999 ?-999 ? ZN ZN B 415 mGLU^B 20 -7.07 54.11 2.19 -7.99 53.92 2.54 -6.15 54.49 -0.06 -5.12 54.38 -0.72 -6.49 53.45 1.01 -7.46 52.41 0.42 2 0 -6.90-999 ?-999 ?-999 ? ZN ZN B 415s mGLU^B 21 -7.01 55.48 -0.26 -7.83 55.46 0.32 -5.55 57.38 -0.83 -4.69 57.73 -1.64 -6.73 56.51 -1.26 -7.97 57.40 -1.48 2 0 -9.19-999 ?-999 ?-999 ? ZN ZN B 415s mSER^B 22 -5.50 57.72 0.45 -6.25 57.35 1.01 -3.09 57.82 0.86 -2.07 58.43 0.51 -4.43 58.55 0.97 -4.72 58.92 2.42 2 0 12.01-999 ?-999 ?-999 ? ZN ZN B 415 mLEU^B 23 -3.09 56.53 1.16 -3.98 56.17 1.44 -1.39 55.66 -0.36 -0.20 55.79 -0.64 -1.87 55.73 1.08 -2.11 54.32 1.61 3 0 10.21-999 ?-999 ?-999 ? CB CME B 78 mLYS^B 24 -2.34 55.44 -1.27 -3.26 55.35 -0.89 -1.35 56.61 -3.18 -0.39 56.55 -3.94 -2.03 55.34 -2.69 -3.32 55.10 -3.48 2 0 11.96-999 ?-999 ?-999 ? ZN ZN B 416 mGLN^B 25 -1.84 57.76 -2.73 -2.62 57.67 -2.11 0.23 59.08 -2.75 1.04 59.71 -3.42 -1.25 59.04 -3.13 -1.98 60.20 -2.44 2 0 12.02-999 ?-999 ?-999 ? ZN ZN B 404 mGLU^B 26 0.57 58.39 -1.66 -0.20 57.92 -1.23 2.76 57.13 -1.62 3.84 56.88 -1.10 1.95 58.34 -1.15 1.96 58.33 0.38 2 0 -8.32-999 ?-999 ?-999 ? ZN ZN B 404s mGLY^B 27 2.23 56.37 -2.57 1.33 56.65 -2.90 2.83 53.96 -2.21 3.53 52.97 -2.44 2.95 55.20 -3.07-999.99-999.99-999.99 1 0 8.63-999 ?-999 ?-999 ? ZN ZN B 404 mPHE^B 28 1.94 53.98 -1.20 1.45 54.84 -1.10 0.54 52.02 -0.80 -0.51 52.59 -1.11 1.75 52.81 -0.34 1.51 53.23 1.12 3 0 6.87-999 ?-999 ?-999 ? ZN ZN B 416 mGLY^B 29 0.69 50.71 -0.86 1.60 50.37 -0.62 -0.81 48.99 -0.06 0.02 48.72 0.82 -0.42 49.85 -1.25-999.99-999.99-999.99 1 0 8.71-999 ?-999 ?-999 ? ZN ZN B 416 mVAL^B 30 -2.07 48.58 -0.01 -2.66 48.90 -0.75 -2.30 46.30 0.66 -2.93 45.81 -0.29 -2.53 47.73 1.09 -4.03 47.94 1.39 3 0 7.82-999 ?-999 ?-999 ? O CME B 78 mLEU^B 31 -1.39 45.62 1.34 -0.96 46.14 2.08 -2.04 43.26 1.64 -2.28 42.19 1.10 -1.07 44.25 1.02 0.35 43.90 1.49 3 0 8.11-999 ?-999 ?-999 ? O CME B 78 mTRP^B 32 -2.59 43.63 2.80 -2.33 44.53 3.12 -4.34 43.47 4.50 -3.87 44.37 5.20 -3.49 42.72 3.49 -2.65 41.63 4.18 3 0 8.58-999 ?-999 ?-999 ? O CME B 78 mGLN^B 33 -5.62 43.11 4.56 -5.86 42.39 3.91 -7.10 42.54 6.29 -7.51 41.52 5.73 -6.57 43.71 5.48 -7.71 44.39 4.74 2 0 8.96-999 ?-999 ?-999 ? ZN ZN B 415 mPHE^B 34 -7.11 42.71 7.60 -6.80 43.61 7.90 -8.53 42.23 9.51 -8.23 43.18 10.23 -7.53 41.66 8.52 -6.26 41.13 9.20 3 0 9.72-999 ?-999 ?-999 ? ZN ZN B 408 mSER^B 35 -9.73 41.67 9.53 -9.87 40.94 8.87 -10.62 41.31 11.74 -11.20 40.23 11.85 -10.75 42.13 10.47 -12.14 41.95 9.89 2 0 8.39-999 ?-999 ?-999 ? ZN ZN B 408 mVAL^B 36 -9.87 41.83 12.71 -9.47 42.72 12.49 -10.96 40.78 14.68 -11.15 39.64 15.13 -9.66 41.14 13.98 -8.85 42.00 14.97 3 0 9.09-999 ?-999 ?-999 ? ZN ZN B 408 mTHR^B 37 -11.85 41.75 14.78 -11.57 42.62 14.36 -13.92 40.38 14.89 -14.43 39.54 15.64 -13.13 41.55 15.46 -13.96 42.84 15.41 2 0 8.45-999 ?-999 ?-999 ? ZN ZN B 409 mGLU^B 38 -14.01 40.31 13.56 -13.54 41.05 13.08 -14.10 37.88 13.20 -14.80 36.93 13.56 -14.73 39.24 12.89 -14.73 39.48 11.37 2 0 5.13-999 ?-999 ?-999 ? ZN ZN B 409s mLYS^B 39 -12.78 37.80 13.07 -12.34 38.65 12.78 -12.29 36.01 14.74 -12.43 34.81 14.94 -12.06 36.56 13.33 -10.56 36.78 13.09 2 0 4.70-999 ?-999 ?-999 ? ZN ZN B 408 mLEU^B 40 -12.34 36.90 15.73 -12.24 37.85 15.46 -14.00 36.17 17.43 -14.31 35.15 18.06 -12.54 36.45 17.11 -11.97 37.49 18.07 3 0 7.91-999 ?-999 ?-999 ? ZN ZN B 408 mGLN^B 41 -14.90 37.04 17.01 -14.53 37.83 16.51 -16.84 35.57 16.60 -17.80 34.96 17.07 -16.32 36.83 17.28 -17.15 38.04 16.85 2 0 7.67-999 ?-999 ?-999 ? ZN ZN B 409 mGLU^B 42 -16.20 35.18 15.50 -15.44 35.77 15.23 -16.20 32.75 15.57 -16.75 31.67 15.39 -16.61 33.99 14.77 -15.94 33.94 13.40 2 0 -5.85-999 ?-999 ?-999 ? ZN ZN B 408s mLYS^B 43 -15.22 32.93 16.45 -14.87 33.87 16.47 -15.47 31.86 18.62 -15.15 31.10 19.54 -14.72 31.86 17.30 -13.23 32.05 17.55 2 0 8.16-999 ?-999 ?-999 ? ZN ZN B 408 mGLY^B 44 -16.48 32.73 18.72 -16.63 33.29 17.91 -16.55 33.49 21.09 -16.98 33.39 22.24 -17.26 32.82 19.94-999.99-999.99-999.99 1 0 10.99-999 ?-999 ?-999 ? ZN ZN B 408 mLEU^B 45 -15.46 34.20 20.79 -15.22 34.22 19.82 -15.32 36.25 22.14 -15.98 36.85 21.30 -14.70 34.89 21.83 -13.24 35.03 21.40 3 0 12.28-999 ?-999 ?-999 ? ZN ZN B 408 mASP^B 46 -15.10 36.73 23.36 -14.54 36.15 23.95 -14.77 39.21 23.50 -13.98 39.62 24.34 -15.66 38.00 23.77 -16.05 37.96 25.25 2 0 13.88-999 ?-999 ?-999 ? ZN ZN B 409 mPHE^B 47 -14.91 39.76 22.30 -15.57 39.29 21.71 -15.10 41.63 20.93 -15.33 41.13 19.83 -14.17 40.94 21.90 -12.86 40.58 21.20 3 0 12.81-999 ?-999 ?-999 ? ZN ZN B 409 mSER^B 48 -15.64 42.77 21.34 -15.32 43.08 22.23 -16.16 44.78 19.84 -16.89 45.31 19.01 -16.61 43.48 20.52 -17.85 43.75 21.37 2 0 11.60-999 ?-999 ?-999 ? ZN ZN B 409 mTHR^B 49 -14.99 45.29 20.19 -14.48 44.77 20.88 -14.21 46.33 18.10 -13.40 45.47 17.74 -14.52 46.53 19.58 -13.25 47.06 20.26 2 0 12.53-999 ?-999 ?-999 ? ZN ZN B 405 mPRO^B 50 -14.86 47.11 17.21 -15.52 47.76 17.59 -13.11 47.33 15.55 -12.67 48.40 15.94 -14.57 46.96 15.78 -15.53 47.95 15.13 3 0 9.52-999 ?-999 ?-999 ? ZN ZN B 405 mMET^B 51 -12.38 46.44 14.90 -12.86 45.62 14.62 -10.47 46.01 13.39 -10.63 44.81 13.24 -10.96 46.70 14.65 -10.13 46.22 15.84 2 0 11.76-999 ?-999 ?-999 ? ZN ZN B 405 mVAL^B 52 -9.84 46.78 12.50 -9.79 47.75 12.75 -7.81 46.58 11.20 -7.41 47.73 11.44 -9.29 46.24 11.28 -10.01 46.81 10.02 3 0 11.30-999 ?-999 ?-999 ? ZN ZN B 415 mILE^B 53 -7.00 45.59 10.88 -7.45 44.71 10.71 -5.15 45.77 9.33 -5.59 44.90 8.57 -5.56 45.80 10.79 -4.79 44.72 11.61 3 0 8.41-999 ?-999 ?-999 ? O CME B 78 mLEU^B 54 -4.33 46.73 8.93 -4.06 47.37 9.65 -2.35 46.76 7.47 -1.66 47.48 8.18 -3.87 46.82 7.55 -4.33 48.14 6.93 3 0 5.87-999 ?-999 ?-999 ? O CME B 78 mGLU^B 55 -1.85 45.91 6.58 -2.54 45.37 6.10 -0.20 46.54 5.06 -0.77 46.18 4.03 -0.41 45.78 6.35 -0.04 44.31 6.15 2 0 3.44-999 ?-999 ?-999 ? O CME B 78 mVAL^B 56 0.60 47.61 5.10 1.03 47.77 5.99 2.27 48.45 3.50 3.15 48.22 4.32 0.81 48.43 3.91 0.30 49.86 4.15 3 0 3.80-999 ?-999 ?-999 ? O CME B 78 mCYHB 57 2.52 48.75 2.24 1.73 48.99 1.68 4.16 49.68 0.61 3.30 49.89 -0.26 3.89 48.72 1.77 4.22 47.28 1.37 2 0 -3.81-999 ?-999 ?-999 ? ZN ZN B 416s mASN^B 58 5.34 50.27 0.62 5.89 50.04 1.43 7.07 50.41 -0.84 8.06 50.45 -0.12 5.79 51.16 -0.45 6.14 52.55 0.09 2 0 -3.88-999 ?-999 ?-999 ? ZN ZN B 416s mPRO^B 59 7.04 49.68 -1.97 6.17 49.71 -2.46 9.59 49.53 -2.31 10.51 48.90 -1.79 8.20 48.90 -2.42 7.83 48.53 -3.86 3 0 5.77-999 ?-999 ?-999 ? ZN ZN B 416 mGLN^B 60 9.76 50.75 -2.81 8.94 51.15 -3.21 11.49 51.67 -1.31 12.67 51.58 -0.99 11.06 51.40 -2.75 11.03 52.71 -3.55 2 0 7.13-999 ?-999 ?-999 ? ZN ZN B 416 mGLU^B 61 10.54 52.00 -0.45 9.61 52.05 -0.82 11.33 50.93 1.59 12.28 50.90 2.38 10.89 52.25 0.95 9.70 52.84 1.71 2 0 -4.77-999 ?-999 ?-999 ? ZN ZN B 416s mALA^B 62 10.64 49.84 1.24 9.90 50.01 0.59 12.39 48.13 1.35 13.23 47.73 2.17 10.98 48.53 1.79 9.97 47.49 1.33 2 0 4.42-999 ?-999 ?-999 ? ZN ZN B 416 mALA^B 63 12.66 48.25 0.05 11.91 48.60 -0.50 15.05 48.74 0.20 16.12 48.24 0.54 13.98 47.90 -0.47 14.01 48.10 -1.99 2 0 8.07-999 ?-999 ?-999 ? ZN ZN B 416 mARG^B 64 14.74 50.02 0.38 13.82 50.26 0.05 16.07 50.51 2.39 17.27 50.43 2.68 15.64 50.98 1.00 14.92 52.33 1.09 2 0 8.05-999 ?-999 ?-999 ? ZN ZN B 414 mVAL^B 65 15.12 50.17 3.26 14.18 50.25 2.92 16.09 48.33 4.64 17.00 48.09 5.43 15.48 49.72 4.59 14.27 49.82 5.59 3 0 8.50-999 ?-999 ?-999 ? CZ CME B 78 mLEU^B 66 15.60 47.41 3.80 14.87 47.74 3.20 17.58 46.00 3.31 18.36 45.16 3.77 16.13 46.05 3.79 15.25 45.13 2.92 3 0 9.60-999 ?-999 ?-999 ? ZN ZN B 414 mASN^B 67 17.94 46.89 2.39 17.22 47.52 2.09 20.29 47.53 2.89 21.51 47.44 2.70 19.31 46.90 1.90 19.39 47.60 0.54 2 0 6.46-999 ?-999 ?-999 ? ZN ZN B 414 mGLU^B 68 19.77 48.15 3.94 18.77 48.17 3.96 20.75 47.81 6.16 21.79 47.78 6.80 20.62 48.74 4.97 20.08 50.10 5.45 2 0 5.28-999 ?-999 ?-999 ? ZN ZN B 414s mASN^B 69 19.68 47.07 6.47 18.89 47.21 5.87 18.59 45.08 7.40 17.41 45.38 7.50 19.70 46.13 7.59 19.50 46.86 8.92 2 0 8.95-999 ?-999 ?-999 ? ZN ZN B 414 mLEU^B 70 19.01 43.85 7.11 20.01 43.77 7.08 17.11 42.51 8.01 15.97 42.12 7.77 18.10 42.74 6.87 18.93 41.48 6.63 3 0 10.51-999 ?-999 ?-999 ? ZN ZN A 412 mLEU^B 71 17.54 42.75 9.24 18.48 43.08 9.31 15.43 43.42 10.42 14.51 43.18 11.21 16.66 42.53 10.39 17.44 42.69 11.70 3 0 7.82-999 ?-999 ?-999 ? ZN ZN A 412 mVAL^B 72 15.39 44.43 9.57 16.19 44.52 8.98 13.01 44.55 9.03 11.87 44.99 9.19 14.23 45.32 9.55 14.51 46.58 8.66 3 0 7.01-999 ?-999 ?-999 ? CZ CME B 78 mGLY^B 73 13.26 43.41 8.38 14.22 43.18 8.27 11.26 42.15 9.03 10.08 41.85 8.84 12.16 42.60 7.89-999.99-999.99-999.99 1 0 8.05-999 ?-999 ?-999 ? CZ CME B 78 mTYR^B 74 11.82 42.11 10.24 12.80 42.35 10.25 9.99 42.76 11.77 9.14 42.53 12.64 11.07 41.73 11.44 12.00 41.62 12.64 3 0 8.42-999 ?-999 ?-999 ? CZ CME B 78 mPHE^B 75 10.03 43.91 11.09 10.78 43.96 10.43 8.30 45.34 10.03 7.68 46.41 9.96 9.05 44.97 11.30 9.73 46.23 11.86 3 0 4.86-999 ?-999 ?-999 ? OH CME B 78 mLEU^B 76 8.36 44.48 9.01 8.94 43.68 9.17 6.46 43.78 7.66 6.50 42.68 8.20 7.64 44.75 7.77 8.55 44.59 6.55 3 0 4.42-999 ?-999 ?-999 ? N CME B 78 mPRO^B 77 5.37 44.20 6.99 4.67 43.48 6.98 4.77 46.54 7.41 4.72 46.24 8.59 5.14 45.50 6.34 3.94 45.22 5.43 3 0 2.44-999 ?-999 ?-999 ? N CME B 78 mLYS^B 79 2.40 48.63 9.64 3.32 48.84 9.30 0.25 49.56 10.48 0.78 50.53 11.03 1.07 48.31 10.14 1.17 47.43 11.38 2 0 2.41-999 ?-999 ?-999 ? C CME B 78 mLEU^B 80 -1.03 49.52 10.13 -1.29 48.69 9.63 -3.16 49.88 11.05 -3.45 48.75 10.68 -1.96 50.59 10.45 -2.39 51.35 9.21 3 0 5.43-999 ?-999 ?-999 ? O CME B 78 mVAL^B 81 -3.85 50.53 11.98 -3.50 51.43 12.22 -6.19 50.91 12.61 -6.03 52.05 13.04 -5.03 49.92 12.57 -4.74 49.46 14.00 3 0 8.73-999 ?-999 ?-999 ? O CME B 78 mVAL^B 82 -7.34 50.46 12.13 -7.32 49.53 11.79 -9.49 50.63 13.10 -9.77 49.44 12.97 -8.53 51.30 12.14 -9.18 51.39 10.74 3 0 11.82-999 ?-999 ?-999 ? O CME B 78 mTYR^B 83 -9.96 51.38 14.09 -9.64 52.33 14.09 -11.85 51.84 15.61 -11.72 53.05 15.41 -10.87 50.82 15.07 -10.07 50.15 16.20 3 0 11.61-999 ?-999 ?-999 ? ZN ZN B 405 mGLN^B 84 -12.87 51.34 16.30 -12.85 50.35 16.40 -13.96 52.07 18.35 -14.28 51.01 18.89 -13.91 52.20 16.83 -15.23 51.79 16.20 2 0 10.48-999 ?-999 ?-999 ? ZN ZN B 405 mGLU^B 85 -13.64 53.17 19.02 -13.43 53.96 18.45 -14.50 54.32 20.99 -14.35 55.47 20.59 -13.61 53.19 20.47 -12.16 53.38 20.92 2 0 13.67-999 ?-999 ?-999 ? ZN ZN B 405 mASN^B 86 -15.45 53.98 21.86 -15.46 53.00 22.08 -17.18 55.65 21.33 -17.38 56.86 21.35 -16.37 54.96 22.42 -15.60 56.02 23.22 2 0 14.68-999 ?-999 ?-999 ? ZN ZN B 405 mGLY^B 87 -17.66 54.86 20.37 -17.42 53.89 20.45 -17.70 56.29 18.31 -18.30 56.85 17.39 -18.45 55.40 19.29-999.99-999.99-999.99 1 0 11.56-999 ?-999 ?-999 ? ZN ZN B 405 mTHR^B 88 -16.39 56.43 18.49 -16.01 55.94 19.28 -14.55 56.41 16.86 -13.99 55.49 17.44 -15.61 57.26 17.58 -14.91 58.42 18.34 2 0 12.20-999 ?-999 ?-999 ? ZN ZN B 405 mTHR^B 89 -14.31 56.72 15.59 -14.85 57.49 15.24 -11.95 56.61 14.90 -11.83 57.83 14.95 -13.33 55.97 14.80 -13.71 55.92 13.30 2 0 11.11-999 ?-999 ?-999 ? ZN ZN B 405 mLYS^B 90 -10.92 55.78 14.90 -11.16 54.81 14.85 -8.67 55.47 14.04 -9.03 54.36 13.64 -9.55 56.27 14.99 -9.00 56.08 16.41 2 0 13.38-999 ?-999 ?-999 ? ZN ZN B 410 mILE^B 91 -7.53 56.05 13.68 -7.41 56.98 14.02 -5.25 55.49 13.62 -4.86 56.59 13.99 -6.57 55.35 12.85 -6.34 55.99 11.48 3 0 12.00-999 ?-999 ?-999 ? ZN ZN B 410 mGLY^B 92 -4.57 54.38 13.85 -4.97 53.53 13.49 -2.24 53.58 14.01 -2.49 52.71 13.17 -3.33 54.46 14.58-999.99-999.99-999.99 1 0 10.53-999 ?-999 ?-999 ? C CME B 78 mMET^B 93 -1.02 53.84 14.42 -0.93 54.62 15.05 1.20 53.06 14.97 1.38 54.06 15.66 0.08 53.03 13.96 0.64 53.55 12.63 2 0 7.68-999 ?-999 ?-999 ? C CME B 78 mPRO^B 94 1.90 51.94 15.13 1.61 51.15 14.59 4.02 52.77 15.28 4.08 52.65 14.06 3.02 51.93 16.07 3.41 50.45 16.14 3 0 7.56-999 ?-999 ?-999 ? OH CME B 78 mLYS^B 95 4.78 53.63 15.95 4.64 53.65 16.94 6.91 53.71 14.65 7.57 52.96 15.35 5.72 54.48 15.23 6.22 55.59 16.16 2 0 6.80-999 ?-999 ?-999 ? OH CME B 78 mPRO^B 96 7.15 53.85 13.34 6.52 54.46 12.85 9.60 53.45 13.46 10.47 52.58 13.60 8.29 53.15 12.72 8.28 53.69 11.30 3 0 3.79-999 ?-999 ?-999 ? OH CME B 78 mTHR^B 97 9.76 54.69 13.92 8.99 55.31 13.75 11.10 54.38 15.97 12.21 54.11 16.43 10.98 55.08 14.62 11.08 56.62 14.85 2 0 6.99-999 ?-999 ?-999 ? OH CME B 78 mMET^B 98 9.98 54.07 16.61 9.13 54.34 16.15 10.35 51.90 17.68 11.08 51.29 18.46 10.04 53.38 17.90 8.72 53.56 18.66 2 0 7.97-999 ?-999 ?-999 ? OH CME B 78 mLEU^B 99 9.78 51.32 16.63 9.17 51.91 16.10 11.52 49.78 15.92 12.26 48.98 16.50 10.04 49.92 16.31 9.14 49.48 15.14 3 0 5.58-999 ?-999 ?-999 ? OH CME B 78 mVAL^B 100 11.95 50.57 14.95 11.26 51.19 14.58 14.34 50.96 15.57 15.49 50.51 15.59 13.34 50.51 14.49 13.51 51.34 13.20 3 0 6.23-999 ?-999 ?-999 ? OH CME B 78 mGLY^B 101 13.89 51.82 16.47 12.94 52.11 16.35 15.30 51.15 18.37 16.42 51.22 18.89 14.75 52.29 17.54-999.99-999.99-999.99 1 0 9.56-999 ?-999 ?-999 ? OH CME B 78 mMET^B 102 14.53 50.07 18.51 13.65 50.15 18.04 16.16 48.20 18.64 16.82 47.38 19.29 14.96 48.90 19.28 13.82 47.88 19.37 2 0 9.87-999 ?-999 ?-999 ? ZN ZN A 412 mMET^B 103 16.42 48.51 17.38 15.83 49.21 16.99 18.88 48.45 16.86 19.86 47.88 16.41 17.50 47.85 16.64 17.18 47.87 15.14 2 0 7.36-999 ?-999 ?-999 ? ZN ZN A 412 mASN^B 104 18.93 49.60 17.52 18.04 49.94 17.82 20.97 50.55 16.48 22.19 50.35 16.40 20.20 50.28 17.78 21.06 49.45 18.74 2 0 9.10-999 ?-999 ?-999 ? ZN ZN A 412 mASP^B 105 20.24 50.99 15.47 19.27 51.09 15.69 20.36 52.73 13.81 19.30 52.96 13.21 20.78 51.30 14.15 20.23 50.32 13.13 2 0 -10.44-999 ?-999 ?-999 ? ZN ZN A 412s mPRO^B 106 21.19 53.70 14.20 22.00 53.35 14.66 20.54 55.53 12.57 19.54 56.24 12.38 20.96 55.14 13.99 22.30 55.76 14.39 3 0 12.94-999 ?-999 ?-999 ? ZN ZN B 414 mALA^B 107 21.30 55.08 11.59 22.08 54.52 11.87 19.63 54.82 9.79 18.86 55.48 9.10 20.98 55.40 10.20 22.06 54.89 9.26 2 0 9.55-999 ?-999 ?-999 ? ZN ZN B 414 mLEU^B 108 19.36 53.59 10.20 20.08 53.15 10.74 16.95 53.74 10.50 15.90 53.92 9.89 18.09 52.96 9.85 18.07 51.50 10.32 3 0 9.85-999 ?-999 ?-999 ? ZN ZN B 414 mLYS^B 109 17.15 54.19 11.74 18.05 53.97 12.14 15.77 56.24 11.69 14.63 56.71 11.71 16.10 54.94 12.41 16.48 55.23 13.87 2 0 9.49-999 ?-999 ?-999 ? CZ CME B 78 mGLU^B 110 16.77 56.84 11.04 17.65 56.38 11.09 15.70 57.82 9.05 14.93 58.67 8.62 16.52 58.08 10.31 17.83 58.79 9.95 2 0 11.24-999 ?-999 ?-999 ? ZN ZN B 404 mILE^B 111 15.88 56.64 8.45 16.57 56.05 8.86 13.67 55.98 7.76 12.69 56.27 7.07 15.08 56.30 7.27 15.65 55.06 6.54 3 0 8.14-999 ?-999 ?-999 ? ZN ZN B 404 mALA^B 112 13.57 55.39 8.96 14.45 55.21 9.40 11.50 56.35 9.79 10.27 56.38 9.67 12.28 55.05 9.55 12.47 54.28 10.87 2 0 6.49-999 ?-999 ?-999 ? CZ CME B 78 mALA^B 113 12.22 57.41 10.14 13.20 57.22 10.22 10.94 59.26 9.11 9.89 59.91 9.19 11.61 58.72 10.38 12.66 59.69 10.88 2 0 9.31-999 ?-999 ?-999 ? SD CME B 78 mASP^B 114 11.55 59.02 7.94 12.41 58.52 8.02 9.64 58.74 6.49 8.60 59.33 6.20 10.96 59.48 6.67 11.83 59.12 5.46 2 0 5.75-999 ?-999 ?-999 ? ZN ZN B 404 mILE^B 115 9.71 57.42 6.63 10.62 57.08 6.85 7.42 56.98 7.44 6.25 57.08 7.05 8.53 56.56 6.48 8.91 55.07 6.72 3 0 5.63-999 ?-999 ?-999 ? ZN ZN B 404 mGLU^B 116 7.80 57.22 8.69 8.78 57.09 8.85 6.18 58.95 9.33 4.97 59.11 9.49 6.85 57.64 9.73 7.58 57.83 11.06 2 0 6.73-999 ?-999 ?-999 ? SD CME B 78 mLYS^B 117 6.97 59.89 8.82 7.93 59.64 8.76 5.36 61.01 7.28 4.30 61.65 7.33 6.41 61.17 8.39 7.54 62.08 7.91 2 0 6.57-999 ?-999 ?-999 ? ZN ZN B 406 mARG^B 118 5.64 60.15 6.31 6.52 59.68 6.41 3.44 59.24 5.66 2.35 59.63 5.26 4.72 59.93 5.20 5.41 59.13 4.10 2 0 -6.82-999 ?-999 ?-999 ? ZN ZN B 404s mLEU^B 119 3.57 58.21 6.49 4.52 57.96 6.72 1.55 58.46 7.85 0.32 58.45 7.77 2.39 57.51 7.00 2.81 56.28 7.82 3 0 7.53-999 ?-999 ?-999 ? CB CME B 78 mALA^B 120 2.22 59.30 8.65 3.21 59.21 8.62 0.71 61.23 8.62 -0.43 61.59 8.93 1.50 60.26 9.49 2.49 61.05 10.37 2 0 6.29-999 ?-999 ?-999 ? ZN ZN B 410 mALA^B 121 1.31 61.65 7.52 2.24 61.30 7.38 -0.59 61.86 6.01 -1.64 62.49 5.84 0.64 62.56 6.60 1.59 62.99 5.49 2 0 6.50-999 ?-999 ?-999 ? ZN ZN B 410 mCYH^B 122 -0.46 60.57 5.70 0.44 60.18 5.87 -2.73 59.82 6.15 -3.89 60.01 5.79 -1.59 59.83 5.14 -1.19 58.39 4.78 2 0 9.24-999 ?-999 ?-999 ? ZN ZN B 410 mLEU^B 123 -2.39 59.58 7.42 -1.42 59.42 7.56 -4.07 60.92 8.66 -5.30 61.00 8.78 -3.39 59.55 8.48 -2.74 59.12 9.80 3 0 7.74-999 ?-999 ?-999 ? ZN ZN B 410 mASP^B 124 -3.27 61.99 8.66 -2.30 61.79 8.53 -4.84 63.70 7.74 -5.79 64.44 8.00 -3.82 63.33 8.82 -2.71 64.38 8.85 2 0 -5.37-999 ?-999 ?-999 ? ZN ZN B 410s mARG^B 125 -4.63 63.20 6.53 -3.82 62.62 6.46 -6.91 62.82 5.60 -7.84 63.10 4.86 -5.54 63.49 5.43 -4.92 63.06 4.10 2 0 8.82-999 ?-999 ?-999 ? ZN ZN B 410 mCYH^B 126 -7.01 61.93 6.59 -6.17 61.80 7.12 -9.06 61.81 8.00 -10.17 61.35 8.28 -8.26 61.22 6.85 -7.98 59.75 7.14 2 0 10.52-999 ?-999 ?-999 ? ZN ZN B 410 mARG^B 127 -8.51 62.82 8.66 -7.61 63.10 8.33 -10.58 63.96 9.33 -11.57 63.72 10.06 -9.21 63.46 9.77 -8.38 64.62 10.34 2 0 9.43-999 ?-999 ?-999 ? ZN ZN B 410