HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 13-APR-04 1VK1 COMPND CONSERVED HYPOTHETICAL PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: PYROCOCCUS FURIOSUS; SOURCE 3 ORGANISM_TAXID: 2261; SOURCE 4 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 5 EXPRESSION_SYSTEM_TAXID: 562 AUTHOR A.SHAH,Z.J.LIU,W.TEMPEL,L.CHEN,D.LEE,H.YANG,J.CHANG,M.ZHAO,J.NG, AUTHOR 2 J.ROSE,P.S.BRERETON,M.IZUMI,F.E.JENNEY JR.,F.L.POOLE II,C.SHAH, AUTHOR 3 F.J.SUGAR,M.W.W.ADAMS,D.C.RICHARDSON,J.S.RICHARDSON,B.C.WANG, AUTHOR 4 SOUTHEAST COLLABORATORY FOR STRUCTURAL GENOMICS (SECSG) HET MLY A 27 11 HET MLY A 107 11 HET MLY A 112 11 HET MLY A 133 11 HET MLY A 136 11 HET MLY A 159 11 HET MLY A 172 11 HET MLY A 201 11 HET MLY A 221 18 HET PO4 A 301 5 HET NA A 302 1 HET PEG A 303 6 SITE 1 AC1 10 GLU A 30 GLY A 70 HIS A 71 HIS A 72 SITE 1 AC2 4 GLU A 30 THR A 223 HOH A 331 HOH A 396 SITE 1 AC3 7 GLN A 158 ARG A 200 MLY A 201 PRO A 203 mILE.A 11 -8.30 13.65 10.03 -7.69 13.61 9.24 -10.56 14.36 10.85 -10.63 15.14 9.90 -9.21 13.72 11.22 -8.55 14.50 12.39 3 0 18.47-999 ?-999 ?-999 ? CH2BMLY A 221 mPRO.A 12 -11.63 14.03 11.59 -11.42 13.42 12.36 -13.15 16.00 11.61 -12.52 16.52 12.52 -12.96 14.53 11.29 -13.86 13.70 12.21 3 0 20.02-999 ?-999 ?-999 ? CH2BMLY A 221 mVAL^A 13 -14.00 16.67 10.84 -14.28 16.17 10.02 -15.64 17.83 12.14 -16.45 16.91 12.00 -14.48 18.00 11.18 -14.91 18.80 9.91 3 0 18.72-999 ?-999 ?-999 ? CH2BMLY A 221 mLYS^A 14 -15.69 18.68 13.15 -14.97 19.38 13.14 -17.24 19.99 14.46 -16.45 20.92 14.68 -16.72 18.60 14.17 -16.12 17.98 15.45 2 0 19.84-999 ?-999 ?-999 ? O4 PO4 A 301 mLYS.A 15 -18.56 20.16 14.43 -19.08 19.38 14.08 -19.06 21.43 16.40 -19.62 20.57 17.08 -19.17 21.41 14.89 -20.63 21.52 14.47 2 0 20.16-999 ?-999 ?-999 ? O4 PO4 A 301 mVAL.A 16 -18.32 22.39 16.93 -17.89 23.01 16.27 -18.81 23.81 18.82 -18.91 24.77 18.06 -18.16 22.51 18.37 -16.68 22.41 18.81 3 0 18.72-999 ?-999 ?-999 ? O4 PO4 A 301 mGLU.A 17 -19.30 23.81 20.05 -19.19 22.95 20.56 -18.85 25.94 21.00 -17.91 25.54 21.68 -19.94 24.98 20.57 -20.84 24.63 21.76 2 0 19.67-999 ?-999 ?-999 ? O4 PO4 A 301 mTYR.A 18 -18.96 27.18 20.55 -19.73 27.33 19.93 -18.64 29.10 22.01 -19.85 29.02 22.28 -18.01 28.21 20.95 -17.54 29.03 19.75 3 0 16.81-999 ?-999 ?-999 ? N MLY A 27 mVAL^A 19 -17.81 29.90 22.64 -16.85 29.76 22.38 -17.43 32.16 23.32 -16.26 32.10 22.94 -18.22 30.89 23.59 -18.01 30.33 25.01 3 0 15.30-999 ?-999 ?-999 ? N MLY A 27 mPHE^A 20 -18.05 33.32 23.48 -19.03 33.26 23.70 -16.49 34.76 24.60 -17.00 34.55 25.72 -17.33 34.57 23.35 -18.26 35.74 23.12 3 0 13.85-999 ?-999 ?-999 ? N MLY A 27 mILE^A 21 -15.23 35.13 24.41 -14.98 35.18 23.44 -13.71 36.80 25.25 -13.37 37.14 24.12 -14.30 35.43 25.50 -13.18 34.35 25.58 3 0 10.45-999 ?-999 ?-999 ? N MLY A 27 mGLU^A 22 -13.57 37.58 26.31 -13.91 37.21 27.18 -11.48 38.78 25.85 -10.72 38.00 26.45 -12.98 38.88 26.19 -13.24 39.69 27.46 2 0 9.76-999 ?-999 ?-999 ? N MLY A 27 mLEU.A 23 -11.09 39.58 24.87 -11.79 40.19 24.52 -8.68 39.83 25.44 -7.57 39.29 25.40 -9.72 39.53 24.35 -9.56 40.52 23.21 3 0 7.57-999 ?-999 ?-999 ? N MLY A 27 mASP.A 24 -9.04 40.67 26.41 -9.98 40.99 26.36 -7.85 39.96 28.48 -7.04 40.15 29.37 -8.12 41.07 27.45 -8.57 42.41 28.13 2 0 5.60-999 ?-999 ?-999 ? CH2 MLY A 27 mLYS.A 25 -8.52 38.82 28.36 -9.21 38.84 27.64 -7.37 36.64 28.55 -6.99 35.67 29.18 -8.28 37.66 29.22 -9.61 36.98 29.57 2 0 4.77-999 ?-999 ?-999 ? CH2 MLY A 27 mMET^A 26 -7.01 36.87 27.29 -7.34 37.74 26.93 -4.76 36.30 26.55 -4.41 37.46 26.39 -6.20 35.93 26.50 -6.69 35.92 25.06 2 0 2.38-999 ?-999 ?-999 ? N MLY A 27 mPRO^A 28 -0.86 35.48 25.13 -1.38 35.90 25.88 1.03 34.01 24.59 1.54 34.24 25.70 -0.10 34.87 24.06 0.46 36.10 23.31 3 0 2.42-999 ?-999 ?-999 ? C MLY A 27 mHIS^A 29 1.46 33.06 23.78 0.86 32.90 23.00 3.74 32.46 22.95 4.81 31.88 23.08 2.70 32.34 24.05 2.44 30.87 24.40 3 0 5.02-999 ?-999 ?-999 ? O MLY A 27 mGLU^A 30 3.45 33.19 21.88 2.52 33.56 21.86 4.22 34.76 20.20 3.12 35.33 20.29 4.41 33.40 20.83 4.42 32.24 19.80 2 0 5.81-999 ?-999 ?-999 ? N MLY A 221s mGLN^A 31 5.28 35.26 19.56 6.08 34.67 19.63 4.59 36.38 17.49 4.25 35.28 17.06 5.29 36.52 18.85 6.74 36.95 18.66 2 0 6.04-999 ?-999 ?-999 ? N MLY A 221 mLEU^A 32 4.41 37.52 16.83 4.83 38.31 17.27 4.57 37.72 14.36 5.70 38.21 14.46 3.67 37.60 15.57 2.72 38.78 15.60 3 0 6.25-999 ?-999 ?-999 ? O1 PO4 A 301 mVAL^A 33 4.02 37.32 13.21 3.17 36.81 13.36 3.81 38.76 11.28 2.57 38.71 11.20 4.59 37.58 11.88 4.44 36.37 10.97 3 0 6.10-999 ?-999 ?-999 ? CG AMLY A 221 mGLN^A 34 4.50 39.84 10.92 5.49 39.76 10.99 2.85 40.76 9.30 1.71 41.24 9.29 3.80 41.04 10.47 4.79 42.15 10.09 2 0 9.74-999 ?-999 ?-999 ? CD AMLY A 221 mARG^A 35 3.29 39.97 8.33 4.21 39.60 8.46 1.18 38.97 7.58 0.10 39.24 7.05 2.45 39.69 7.18 3.22 38.87 6.15 2 0 8.22-999 ?-999 ?-999 ? CH1 MLY A 172 mGLU^A 36 1.28 38.03 8.52 2.21 37.89 8.86 -0.88 38.17 9.74 -2.10 38.02 9.61 0.11 37.28 8.97 0.54 36.07 9.80 2 0 6.91-999 ?-999 ?-999 ? CE BMLY A 221 mLEU^A 37 -0.36 39.11 10.52 0.64 39.10 10.57 -1.95 40.94 10.27 -3.17 41.10 10.37 -1.19 40.05 11.24 -0.32 40.89 12.16 3 0 7.99-999 ?-999 ?-999 ? O2 PO4 A 301 mGLU^A 38 -1.23 41.51 9.32 -0.27 41.25 9.33 -2.81 41.71 7.43 -3.88 42.24 7.13 -1.84 42.42 8.35 -0.74 43.15 7.56 2 0 11.52-999 ?-999 ?-999 ? O2 PO4 A 301 mASP^A 39 -2.48 40.48 7.01 -1.59 40.15 7.29 -4.70 39.39 6.93 -5.78 39.47 6.33 -3.39 39.72 6.19 -2.73 38.43 5.70 2 0 10.71-999 ?-999 ?-999 ? CH1 MLY A 172 mPHE^A 40 -4.61 39.00 8.21 -3.68 38.91 8.57 -6.68 40.01 9.03 -7.90 39.96 8.82 -5.81 38.74 8.98 -5.52 38.27 10.41 3 0 9.27-999 ?-999 ?-999 ? O2 PO4 A 301 mILE^A 41 -6.06 41.15 9.35 -5.07 41.08 9.48 -7.52 42.72 8.15 -8.69 43.08 8.13 -6.83 42.39 9.47 -5.94 43.54 9.96 3 0 12.04-999 ?-999 ?-999 ? O2 PO4 A 301 mGLU^A 42 -6.79 42.60 7.05 -5.84 42.33 7.21 -8.54 41.90 5.43 -9.56 42.34 4.90 -7.37 42.83 5.72 -6.30 42.72 4.64 2 0 14.41-999 ?-999 ?-999 ? CH1 MLY A 172 mSER^A 43 -8.38 40.62 5.74 -7.51 40.40 6.17 -10.69 39.84 6.30 -11.81 39.78 5.79 -9.42 39.63 5.46 -8.87 38.23 5.67 2 0 13.95-999 ?-999 ?-999 ? O2 PO4 A 301 mVAL^A 44 -10.53 40.05 7.59 -9.58 40.12 7.90 -12.45 41.44 8.17 -13.68 41.44 8.20 -11.68 40.16 8.46 -11.32 39.98 9.97 3 0 13.92-999 ?-999 ?-999 ? O2 PO4 A 301 mTHR^A 45 -11.74 42.53 7.87 -10.75 42.40 7.89 -13.03 43.73 6.14 -14.12 44.26 5.93 -12.43 43.79 7.53 -11.51 45.00 7.69 2 0 16.95-999 ?-999 ?-999 ? O2 PO4 A 301 mGLY^A 46 -12.37 43.07 5.19 -11.51 42.66 5.49 -14.12 42.07 3.73 -15.08 42.39 3.02 -12.91 42.97 3.85-999.99-999.99-999.99 1 0 18.69-999 ?-999 ?-999 ? O2 PO4 A 301 mSER^A 47 -14.08 40.93 4.43 -13.25 40.80 4.96 -16.26 40.30 5.41 -17.41 39.90 5.26 -15.19 39.98 4.40 -14.70 38.57 4.64 2 0 18.53-999 ?-999 ?-999 ? O2 PO4 A 301 mGLY^A 48 -15.89 41.00 6.48 -14.94 41.33 6.45 -17.13 40.06 8.47 -18.01 40.16 9.30 -16.79 41.25 7.59-999.99-999.99-999.99 1 0 18.73-999 ?-999 ?-999 ? O2 PO4 A 301 mILE^A 49 -16.42 38.93 8.30 -15.65 39.01 7.67 -15.55 37.10 9.68 -14.49 37.01 9.07 -16.78 37.69 8.99 -17.37 36.66 7.99 3 0 16.90-999 ?-999 ?-999 ? O2 PO4 A 301 mPHE^A 50 -15.72 36.73 10.94 -16.61 37.01 11.32 -15.17 34.55 11.71 -16.23 34.23 12.22 -14.73 35.99 11.70 -14.69 36.58 13.12 3 0 13.78-999 ?-999 ?-999 ? O2 PO4 A 301 mTRP^A 51 -14.38 33.68 11.11 -13.49 34.04 10.85 -14.06 31.20 11.56 -14.46 30.03 11.49 -14.85 32.30 10.90 -15.02 32.01 9.42 3 0 13.81-999 ?-999 ?-999 ? O2 PO4 A 301 mLYS^A 52 -12.94 31.54 12.17 -12.75 32.52 12.19 -11.94 30.81 14.24 -11.25 31.78 14.63 -12.07 30.53 12.76 -10.69 30.54 12.08 2 0 10.91-999 ?-999 ?-999 ? O2 PO4 A 301 mPRO^A 53 -12.56 29.99 15.11 -12.98 29.18 14.71 -11.19 30.30 17.14 -10.33 29.55 16.69 -12.59 30.33 16.54 -13.45 29.22 17.15 3 0 10.95-999 ?-999 ?-999 ? O4 PO4 A 301 mMET^A 54 -10.98 31.13 18.14 -11.68 31.83 18.27 -9.83 29.61 19.62 -10.90 29.10 19.93 -9.81 30.98 18.98 -9.82 32.01 20.09 2 0 8.40-999 ?-999 ?-999 ? O4 PO4 A 301 mLEU^A 55 -8.66 29.03 19.84 -7.91 29.45 19.34 -7.80 28.35 21.97 -6.72 28.94 21.86 -8.53 27.88 20.74 -7.74 26.72 20.10 3 0 8.57-999 ?-999 ?-999 ? O4 PO4 A 301 mLEU^A 56 -8.43 28.12 23.13 -9.26 27.58 23.05 -7.89 27.50 25.42 -8.59 26.50 25.31 -7.95 28.61 24.41 -8.91 29.67 24.96 3 0 7.92-999 ?-999 ?-999 ? O MLY A 27 mALA^A 57 -7.10 27.70 26.47 -6.52 28.52 26.37 -6.91 27.66 28.87 -6.10 28.58 28.90 -7.07 26.81 27.63 -5.94 25.82 27.54 2 0 8.73-999 ?-999 ?-999 ? O MLY A 27 mLYS^A 58 -7.66 27.37 29.91 -8.29 26.60 29.79 -6.18 27.96 31.78 -5.67 26.84 31.87 -7.55 28.17 31.13 -8.70 27.87 32.12 2 0 8.99-999 ?-999 ?-999 ? CG MLY A 27 mILE^A 59 -5.59 29.04 32.25 -6.08 29.88 32.03 -4.73 28.70 34.48 -5.48 29.46 35.09 -4.35 28.99 33.02 -3.58 30.29 32.88 3 0 7.67-999 ?-999 ?-999 ? CG MLY A 27 mPRO^A 60 -4.23 27.59 35.06 -3.61 27.06 34.49 -4.39 28.35 37.46 -3.39 29.07 37.38 -4.62 27.23 36.44 -3.72 26.02 36.75 3 0 11.04-999 ?-999 ?-999 ? CG MLY A 27 mGLY^A 61 -5.33 28.48 38.39 -6.08 27.83 38.31 -5.63 30.91 38.98 -5.51 31.85 39.77 -5.25 29.50 39.42-999.99-999.99-999.99 1 0 11.92-999 ?-999 ?-999 ? CG MLY A 27 mTHR^A 62 -6.07 31.06 37.72 -6.10 30.22 37.18 -7.80 32.22 36.49 -8.27 31.11 36.23 -6.49 32.35 37.20 -5.46 32.89 36.19 2 0 8.97-999 ?-999 ?-999 ? CE MLY A 27 mASP^A 63 -8.37 33.36 36.13 -7.98 34.18 36.55 -9.01 33.90 33.80 -9.76 34.51 33.06 -9.48 33.38 35.18 -10.66 34.14 35.79 2 0 8.63-999 ?-999 ?-999 ? CE MLY A 27 mGLU^A 64 -7.76 33.62 33.47 -7.27 33.11 34.18 -6.95 32.73 31.36 -6.96 31.61 31.89 -7.16 34.00 32.19 -5.84 34.73 32.46 2 0 5.39-999 ?-999 ?-999 ? CG MLY A 27 mTYR^A 65 -6.72 32.93 30.07 -6.66 33.89 29.80 -5.27 31.93 28.36 -4.87 33.01 27.89 -6.57 31.85 29.12 -7.71 31.87 28.09 3 0 4.95-999 ?-999 ?-999 ? N MLY A 27 mLEU^A 66 -4.62 30.79 28.22 -4.92 30.08 28.85 -4.20 30.57 25.85 -5.13 29.83 25.60 -3.59 30.58 27.23 -2.93 29.22 27.51 3 0 3.77-999 ?-999 ?-999 ? O MLY A 27 mILE^A 67 -3.64 31.38 24.95 -3.00 32.06 25.31 -3.25 30.00 23.05 -2.04 29.95 23.03 -3.96 31.25 23.54 -3.53 32.48 22.73 3 0 3.76-999 ?-999 ?-999 ? O MLY A 27 mVAL^A 68 -4.02 29.01 22.64 -5.00 29.18 22.77 -3.28 28.05 20.55 -2.22 27.83 20.02 -3.48 27.78 22.04 -4.39 26.58 22.33 3 0 6.50-999 ?-999 ?-999 ? O4 PO4 A 301 mASP^A 69 -4.32 28.54 19.90 -5.14 28.65 20.46 -5.06 30.17 18.28 -6.18 30.31 18.77 -4.28 28.90 18.50 -4.89 27.77 17.63 2 0 3.88-999 ?-999 ?-999 ? O4 PO4 A 301 mGLY^A 70 -4.47 31.09 17.52 -3.55 30.84 17.23 -4.44 33.61 17.57 -5.10 34.64 17.72 -5.14 32.33 17.15-999.99-999.99-999.99 1 0 -3.63-999 ?-999 ?-999 ? O4 PO4 A 301s mHIS^A 71 -3.12 33.61 17.71 -2.69 32.72 17.53 -2.64 35.98 17.14 -2.84 37.10 17.57 -2.40 34.82 18.08 -0.88 34.56 18.18 3 0 -3.66-999 ?-999 ?-999 ? O2 PO4 A 301s mHIS^A 72 -2.61 35.72 15.83 -2.47 34.76 15.59 -4.20 37.30 14.84 -4.41 38.52 14.66 -2.78 36.79 14.86 -2.27 36.37 13.48 3 0 -3.94-999 ?-999 ?-999 ? O2 PO4 A 301s mARG^A 73 -5.17 36.41 15.03 -4.84 35.46 15.08 -6.83 37.65 16.39 -7.45 38.72 16.31 -6.57 36.80 15.16 -7.46 35.54 15.18 2 0 6.19-999 ?-999 ?-999 ? O2 PO4 A 301 mTRP^A 74 -6.30 37.23 17.53 -5.83 36.35 17.47 -5.76 39.37 18.64 -6.37 40.40 18.95 -6.41 38.01 18.77 -5.77 37.20 19.92 3 0 7.85-999 ?-999 ?-999 ? O2 PO4 A 301 mALA^A 75 -4.54 39.40 18.13 -4.18 38.52 17.84 -4.46 41.58 17.01 -4.51 42.79 17.21 -3.81 40.65 18.04 -2.34 40.39 17.69 2 0 8.50-999 ?-999 ?-999 ? O2 PO4 A 301 mGLY^A 76 -4.95 41.02 15.90 -4.82 40.03 15.83 -6.91 42.43 15.42 -7.19 43.61 15.20 -5.62 41.83 14.90-999.99-999.99-999.99 1 0 9.66-999 ?-999 ?-999 ? O2 PO4 A 301 mLEU^A 77 -7.68 41.64 16.14 -7.36 40.69 16.23 -8.61 43.22 17.78 -9.33 44.22 17.85 -8.90 42.14 16.75 -9.70 40.99 17.37 3 0 11.77-999 ?-999 ?-999 ? O2 PO4 A 301 mGLN^A 78 -7.58 43.03 18.59 -7.12 42.15 18.49 -6.81 45.34 18.83 -7.23 46.43 19.22 -7.20 44.06 19.55 -6.10 43.60 20.51 2 0 11.81-999 ?-999 ?-999 ? N MLY A 27 mLYS^A 79 -6.03 45.22 17.76 -5.78 44.27 17.54 -6.80 47.13 16.40 -6.81 48.38 16.32 -5.60 46.39 16.99 -4.64 45.98 15.90 2 0 14.09-999 ?-999 ?-999 ? O2 PO4 A 301 mLEU^A 80 -7.83 46.38 15.99 -7.69 45.40 16.10 -9.97 47.59 16.48 -10.94 48.27 16.14 -9.05 46.97 15.43 -9.82 45.92 14.65 3 0 15.80-999 ?-999 ?-999 ? O2 PO4 A 301 mGLY^A 81 -9.69 47.35 17.75 -8.88 46.78 17.88 -11.66 46.99 19.27 -12.55 47.45 19.97 -10.49 47.87 18.85-999.99-999.99-999.99 1 0 16.20-999 ?-999 ?-999 ? NZ MLY A 27 mALA^A 82 -11.65 45.70 18.90 -10.87 45.42 18.34 -12.55 44.42 20.77 -11.52 44.70 21.39 -12.70 44.79 19.30 -12.68 43.55 18.42 2 0 14.92-999 ?-999 ?-999 ? N MLY A 27 mLYS^A 83 -13.56 43.75 21.29 -14.28 43.52 20.63 -13.61 41.89 22.98 -13.15 41.50 24.03 -13.63 43.38 22.69 -14.91 43.94 23.32 2 0 13.20-999 ?-999 ?-999 ? CH2 MLY A 27 mARG^A 84 -14.14 41.08 22.07 -14.40 41.51 21.20 -14.07 38.85 21.08 -14.06 39.41 19.98 -14.33 39.66 22.34 -15.75 39.41 22.85 2 0 12.12-999 ?-999 ?-999 ? N MLY A 27 mALA^A 85 -13.89 37.55 21.25 -13.81 37.24 22.20 -14.43 35.32 20.44 -14.28 34.82 21.56 -13.81 36.67 20.10 -12.37 36.46 19.65 2 0 12.00-999 ?-999 ?-999 ? N MLY A 27 mPRO^A 86 -15.10 34.70 19.47 -15.23 35.23 18.63 -14.44 32.35 19.82 -13.47 32.40 19.07 -15.59 33.33 19.65 -16.33 33.04 18.36 3 0 13.81-999 ?-999 ?-999 ? N MLY A 27 mSER^A 87 -14.58 31.48 20.81 -15.50 31.45 21.19 -14.00 29.24 21.64 -15.12 29.04 22.08 -13.51 30.64 21.29 -12.89 31.28 22.54 2 0 11.99-999 ?-999 ?-999 ? N MLY A 27 mVAL^A 88 -13.10 28.28 21.48 -12.27 28.59 21.00 -12.33 26.75 23.11 -11.14 27.01 22.96 -13.29 26.92 21.95 -13.01 25.90 20.83 3 0 13.40-999 ?-999 ?-999 ? O4 PO4 A 301 mILE^A 89 -12.85 26.32 24.25 -13.83 26.13 24.20 -11.67 24.65 25.59 -12.54 23.78 25.61 -12.06 26.13 25.46 -12.88 26.56 26.70 3 0 12.33-999 ?-999 ?-999 ? N MLY A 27 mLEU^A 90 -10.38 24.39 25.63 -9.83 25.22 25.65 -9.23 22.77 27.06 -8.87 23.69 27.81 -9.78 23.06 25.67 -8.57 23.04 24.70 3 0 13.13-999 ?-999 ?-999 ? O MLY A 27 mASP^A 91 -9.13 21.48 27.40 -9.69 20.86 26.84 -6.91 20.79 27.87 -6.74 19.83 27.15 -8.28 21.04 28.50 -8.84 19.76 29.13 2 0 14.34-999 ?-999 ?-999 ? O MLY A 27 mTYR^A 92 -5.97 21.67 28.17 -6.22 22.30 28.90 -3.93 20.33 27.65 -3.28 19.86 26.73 -4.69 21.66 27.46 -3.84 22.83 27.92 3 0 12.36-999 ?-999 ?-999 ? O MLY A 27 mPHE^A 93 -4.08 19.70 28.82 -4.74 20.13 29.44 -4.05 17.21 28.87 -3.60 16.13 29.23 -3.29 18.49 29.14 -2.72 18.60 30.54 3 0 15.53-999 ?-999 ?-999 ? O MLY A 27 mASP^A 94 -5.15 17.33 28.16 -5.51 18.26 28.08 -4.82 15.61 26.51 -4.21 16.37 25.74 -5.78 16.18 27.56 -7.11 16.60 26.92 2 0 17.62-999 ?-999 ?-999 ? NA NA A 302 mGLU^A 95 -4.70 14.28 26.47 -5.28 13.80 27.12 -4.11 13.85 24.06 -3.25 13.71 23.19 -3.78 13.60 25.53 -3.77 12.08 25.80 2 0 16.62-999 ?-999 ?-999 ? CH2 MLY A 201 mGLY^A 96 -5.36 14.19 23.78 -5.96 14.23 24.59 -5.24 15.79 21.87 -5.23 15.95 20.65 -5.81 14.50 22.44-999.99-999.99-999.99 1 0 16.62-999 ?-999 ?-999 ? NA NA A 302 mVAL^A 97 -4.78 16.72 22.75 -4.90 16.46 23.70 -2.69 17.69 22.11 -2.00 17.29 23.05 -4.17 17.98 22.32 -4.37 19.09 23.38 3 0 12.97-999 ?-999 ?-999 ? NA NA A 302 mLYS^A 98 -2.21 17.83 20.88 -2.90 18.09 20.21 -0.16 18.89 20.06 -0.82 19.72 19.42 -0.79 17.61 20.57 -0.64 16.56 19.51 2 0 11.62-999 ?-999 ?-999 ? NA NA A 302 mVAL^A 99 1.11 19.07 20.34 1.51 18.33 20.89 3.07 19.82 19.08 3.80 18.89 19.45 1.85 20.23 19.89 2.20 21.18 21.06 3 0 8.71-999 ?-999 ?-999 ? NA NA A 302 mTYR^A 100 3.25 20.51 17.96 2.51 21.17 17.79 4.94 21.78 16.82 4.67 22.67 17.60 4.37 20.36 17.05 3.90 19.72 15.75 3 0 7.45-999 ?-999 ?-999 ? C MLY A 201 mTHR^A 101 5.76 21.97 15.79 6.01 21.14 15.29 5.99 23.58 13.96 5.48 22.73 13.21 6.21 23.30 15.44 7.70 23.48 15.88 2 0 4.90-999 ?-999 ?-999 ? O MLY A 221 mTRP^A 102 6.33 24.80 13.55 6.55 25.43 14.30 7.82 25.31 11.71 8.73 25.51 12.53 6.38 25.18 12.16 5.71 26.55 11.95 3 0 3.98-999 ?-999 ?-999 ? O MLY A 221 mTYR^A 103 8.03 25.18 10.41 7.19 25.03 9.88 9.42 26.46 8.88 8.92 26.39 7.76 9.36 25.24 9.81 9.68 23.90 9.08 3 0 6.44-999 ?-999 ?-999 ? O MLY A 221 mPRO^A 104 10.03 27.56 9.32 10.34 27.52 10.28 11.14 28.34 7.33 12.17 27.72 7.56 10.23 28.73 8.44 10.87 29.77 9.35 3 0 6.90-999 ?-999 ?-999 ? CB AMLY A 221 mALA^A 105 10.75 28.65 6.11 9.86 29.11 6.07 11.53 29.54 4.02 10.63 30.39 4.10 11.55 28.34 4.93 11.00 27.15 4.25 2 0 5.88-999 ?-999 ?-999 ? N MLY A 107 mPHE^A 106 12.53 29.67 3.17 13.24 28.97 3.21 12.93 30.53 0.88 13.67 29.56 0.61 12.51 30.82 2.26 13.34 32.00 2.80 3 0 2.34-999 ?-999 ?-999 ? N MLY A 107 mGLY^A 108 15.01 32.61 -1.73 14.37 31.84 -1.75 17.39 33.29 -1.58 17.72 32.10 -1.68 15.94 33.72 -1.70-999.99-999.99-999.99 1 0 2.42-999 ?-999 ?-999 ? C MLY A 107 mASP^A 109 18.25 34.28 -1.33 17.79 35.15 -1.15 20.19 33.89 0.13 20.22 34.82 0.92 19.69 34.11 -1.30 20.33 35.36 -1.91 2 0 4.77-999 ?-999 ?-999 ? N MLY A 112 mVAL^A 110 20.62 32.67 0.43 20.61 32.02 -0.33 22.24 33.19 2.23 22.40 33.46 3.40 21.06 32.33 1.78 21.42 30.80 1.91 3 0 4.35-999 ?-999 ?-999 ? N MLY A 112 mASN^A 111 23.09 33.61 1.30 22.90 33.32 0.36 23.75 35.81 2.22 24.33 36.34 3.15 24.21 34.45 1.68 25.21 34.59 0.53 2 0 2.43-999 ?-999 ?-999 ? N MLY A 112 mVAL^A 113 20.75 36.28 3.65 21.17 36.50 2.77 21.24 35.82 6.02 21.14 36.39 7.08 20.14 35.95 4.94 19.30 34.66 4.85 3 0 2.42-999 ?-999 ?-999 ? C MLY A 112 mILE^A 114 22.29 35.07 5.71 22.27 34.68 4.79 24.03 36.19 7.06 24.30 36.43 8.22 23.38 34.87 6.68 24.40 33.83 6.16 3 0 4.38-999 ?-999 ?-999 ? O MLY A 112 mGLU^A 115 24.29 37.07 6.08 24.06 36.76 5.16 23.97 39.15 7.39 24.45 39.74 8.34 24.86 38.38 6.41 25.08 39.21 5.14 2 0 3.79-999 ?-999 ?-999 ? O MLY A 112 mARG^A 116 22.66 39.13 7.15 22.38 38.61 6.34 21.67 39.21 9.41 21.56 39.92 10.39 21.74 39.83 8.01 20.35 39.89 7.37 2 0 3.97-999 ?-999 ?-999 ? O MLY A 112 mLEU^A 117 21.74 37.89 9.48 21.76 37.43 8.59 23.04 37.60 11.55 22.97 37.93 12.73 21.79 37.20 10.78 21.73 35.69 10.60 3 0 6.45-999 ?-999 ?-999 ? O MLY A 112 mLYS^A 118 24.18 37.62 10.87 24.10 37.37 9.90 25.41 39.43 12.01 25.92 39.74 13.08 25.44 37.97 11.54 26.65 37.70 10.64 2 0 8.09-999 ?-999 ?-999 ? O MLY A 112 mALA^A 119 24.75 40.30 11.24 24.38 39.91 10.40 23.82 41.90 12.91 23.95 42.92 13.58 24.62 41.71 11.63 23.98 42.52 10.49 2 0 8.57-999 ?-999 ?-999 ? O MLY A 112 mGLU^A 120 22.99 40.91 13.26 22.94 40.16 12.60 22.94 40.29 15.67 22.36 40.15 16.75 22.22 40.95 14.50 20.84 40.30 14.28 2 0 9.32-999 ?-999 ?-999 ? C MLY A 159 mGLY^A 121 24.19 39.90 15.47 24.51 40.04 14.53 24.94 37.81 16.63 25.42 37.24 17.60 25.01 39.32 16.53-999.99-999.99-999.99 1 0 10.88-999 ?-999 ?-999 ? C MLY A 159 mLEU^A 122 24.34 37.16 15.64 23.96 37.74 14.92 25.46 35.08 14.99 26.09 35.68 14.11 24.26 35.71 15.64 23.04 35.26 14.87 3 0 9.91-999 ?-999 ?-999 ? C MLY A 159 mGLU^A 123 25.77 33.86 15.40 25.27 33.55 16.21 26.04 32.10 13.77 24.93 31.61 14.08 26.75 33.05 14.71 27.59 32.25 15.70 2 0 12.08-999 ?-999 ?-999 ? CH1 MLY A 133 mVAL^A 124 26.66 31.85 12.64 27.50 32.38 12.50 27.35 30.02 11.28 28.26 30.49 10.60 26.17 30.89 11.68 25.53 31.59 10.43 3 0 11.25-999 ?-999 ?-999 ? O MLY A 112 mILE^A 125 27.33 28.77 11.72 26.45 28.49 12.09 28.20 26.67 10.84 27.27 25.92 11.14 28.50 27.88 11.67 28.90 27.44 13.11 3 0 8.96-999 ?-999 ?-999 ? CH1 MLY A 133 mGLU^A 126 29.01 26.40 9.81 29.73 27.06 9.62 28.99 23.98 9.98 30.01 23.87 10.68 28.79 25.19 9.05 29.70 25.12 7.82 2 0 9.17-999 ?-999 ?-999 ? NZ MLY A 133 mASP^A 127 28.02 23.08 9.98 27.31 23.25 9.29 27.06 20.92 10.40 25.84 21.14 10.35 28.00 21.97 10.92 27.55 22.50 12.29 2 0 6.11-999 ?-999 ?-999 ? NZ MLY A 133 mGLU^A 128 27.61 19.77 9.99 28.60 19.71 10.12 25.83 18.08 10.41 24.92 17.39 9.99 26.82 18.70 9.42 27.73 17.60 8.86 2 0 7.59-999 ?-999 ?-999 ? CH2 MLY A 133 mLYS^A 129 26.05 18.31 11.71 26.88 18.84 11.90 24.11 18.86 13.22 23.42 18.64 14.21 25.14 17.82 12.76 25.96 17.32 13.97 2 0 4.99-999 ?-999 ?-999 ? CE MLY A 133 mALA^A 130 24.00 19.97 12.50 24.54 19.99 11.66 21.69 20.63 13.16 21.08 20.98 14.15 23.14 21.06 12.95 23.21 22.21 11.96 2 0 4.47-999 ?-999 ?-999 ? CB MLY A 133 mGLU^A 131 21.13 19.87 12.24 21.74 19.60 11.49 19.49 18.63 13.61 18.52 18.85 14.34 19.72 19.48 12.35 19.24 18.74 11.09 2 0 4.41-999 ?-999 ?-999 ? N MLY A 133 mGLU^A 132 20.38 17.68 13.86 21.09 17.61 13.16 20.39 17.66 16.32 19.60 17.49 17.24 20.30 16.82 15.05 21.41 15.78 15.03 2 0 2.43-999 ?-999 ?-999 ? N MLY A 133 mALA^A 134 19.72 20.86 16.65 20.55 20.31 16.58 17.33 20.89 17.32 16.62 21.37 18.19 18.50 21.68 16.75 18.15 22.25 15.40 2 0 2.43-999 ?-999 ?-999 ? C MLY A 133 mGLU^A 135 17.15 19.68 16.83 17.82 19.41 16.14 16.20 18.39 18.73 15.20 18.05 19.37 16.05 18.83 17.27 15.89 17.64 16.34 2 0 2.44-999 ?-999 ?-999 ? N MLY A 136 mGLY^A 137 17.33 20.51 20.94 17.40 19.65 20.42 18.56 22.33 22.13 18.61 23.12 23.05 17.23 21.74 21.70-999.99-999.99-999.99 1 0 2.43-999 ?-999 ?-999 ? C MLY A 136 mGLU^A 138 19.63 21.98 21.42 19.42 21.41 20.63 21.42 23.71 21.15 22.34 24.33 21.61 20.98 22.41 21.80 21.98 21.32 21.43 2 0 3.68-999 ?-999 ?-999 ? O MLY A 133 mILE^A 139 20.77 24.07 20.05 20.08 23.41 19.75 19.71 25.95 19.02 18.67 25.31 19.15 21.03 25.31 19.34 21.88 25.07 18.06 3 0 4.96-999 ?-999 ?-999 ? O MLY A 133 mALA^A 140 19.74 27.20 18.59 20.66 27.57 18.48 17.80 27.42 17.08 16.58 27.15 17.12 18.53 27.95 18.32 18.85 29.42 18.18 2 0 6.63-999 ?-999 ?-999 ? O1 PEG A 303 mPHE^A 141 18.54 27.29 15.99 19.50 27.57 16.09 19.13 26.09 13.99 20.29 26.52 14.07 18.01 26.77 14.75 17.52 27.91 13.82 3 0 6.77-999 ?-999 ?-999 ? N MLY A 201 mALA^A 142 18.77 25.07 13.22 17.91 24.64 13.48 19.04 25.32 10.85 17.83 25.48 10.68 19.58 24.64 12.10 19.50 23.13 11.95 2 0 7.12-999 ?-999 ?-999 ? C MLY A 133 mLEU^A 143 19.95 25.68 9.95 20.89 25.50 10.25 20.09 25.28 7.61 21.32 25.09 7.43 19.61 26.28 8.67 20.30 27.63 8.55 3 0 10.86-999 ?-999 ?-999 ? C MLY A 133 mILE^A 144 19.13 24.63 6.97 18.22 25.03 7.08 18.95 23.64 4.72 17.79 23.98 4.45 19.39 23.42 6.16 18.64 22.20 6.76 3 0 11.45-999 ?-999 ?-999 ? N MLY A 133 mGLY^A 145 19.88 23.40 3.81 20.76 23.13 4.21 20.77 22.74 1.68 21.08 21.59 2.06 19.66 23.50 2.38-999.99-999.99-999.99 1 0 10.97-999 ?-999 ?-999 ? N MLY A 107 mGLU^A 146 21.39 23.37 0.69 20.97 24.24 0.45 23.66 22.54 1.07 24.33 21.49 1.03 22.57 22.79 0.04 23.09 23.72 -1.07 2 0 13.12-999 ?-999 ?-999 ? CA MLY A 107 mLYS^A 147 23.84 23.50 1.99 23.29 24.32 1.83 23.92 23.26 4.42 22.70 23.48 4.44 24.74 23.38 3.12 25.66 24.58 3.20 2 0 13.22-999 ?-999 ?-999 ? N MLY A 112 mSER^A 148 24.61 22.92 5.51 25.59 22.81 5.36 24.69 23.62 7.81 25.90 23.46 8.02 23.97 22.74 6.81 24.08 21.27 7.21 2 0 10.55-999 ?-999 ?-999 ? CD MLY A 133 mPHE^A 149 23.94 24.55 8.43 22.97 24.55 8.19 23.82 25.40 10.74 22.60 25.23 10.81 24.51 25.49 9.40 24.36 26.94 8.93 3 0 9.18-999 ?-999 ?-999 ? CD MLY A 133 mALA^A 150 24.60 25.58 11.79 25.57 25.59 11.56 24.06 27.20 13.53 25.00 27.94 13.27 24.09 25.74 13.16 24.99 24.98 14.15 2 0 6.65-999 ?-999 ?-999 ? CD MLY A 133 mILE^A 151 22.95 27.63 14.15 22.21 26.96 14.15 22.76 28.72 16.25 21.69 28.35 16.77 22.85 28.95 14.76 21.64 29.73 14.21 3 0 8.99-999 ?-999 ?-999 ? CB MLY A 133 mPRO^A 152 23.86 28.87 16.97 24.66 29.20 16.46 22.99 29.51 19.19 22.68 30.64 18.77 23.86 28.58 18.38 25.34 28.70 18.80 3 0 8.24-999 ?-999 ?-999 ? CH1 MLY A 133 mGLY^A 153 22.56 29.02 20.33 22.83 28.08 20.51 20.51 29.08 21.69 20.39 27.86 21.61 21.77 29.78 21.25-999.99-999.99-999.99 1 0 9.03-999 ?-999 ?-999 ? N MLY A 159 mGLY^A 154 19.56 29.89 22.15 19.81 30.86 22.12 17.19 30.37 22.27 17.14 30.89 21.16 18.29 29.41 22.64-999.99-999.99-999.99 1 0 7.36-999 ?-999 ?-999 ? O1 PEG A 303 mLEU^A 155 16.30 30.61 23.21 16.53 30.20 24.09 15.38 32.77 22.34 14.75 33.17 21.37 15.11 31.40 22.94 14.30 31.55 24.22 3 0 5.30-999 ?-999 ?-999 ? N MLY A 159 mGLU^A 156 16.31 33.49 22.92 16.78 33.02 23.67 17.15 34.86 21.06 16.80 35.72 20.25 16.57 34.85 22.48 17.49 35.59 23.46 2 0 4.45-999 ?-999 ?-999 ? CB MLY A 159 mGLU^A 157 18.01 33.90 20.76 18.23 33.29 21.52 17.49 33.40 18.41 17.50 33.88 17.28 18.57 33.79 19.43 19.74 32.82 19.42 2 0 4.24-999 ?-999 ?-999 ? N MLY A 159 mGLN^A 158 16.55 32.54 18.82 16.69 32.17 19.73 14.65 33.50 17.59 14.22 33.71 16.45 15.43 32.22 17.92 14.50 31.17 18.54 2 0 -2.44-999 ?-999 ?-999 ? N MLY A 159s mLYS^A 160 15.85 36.56 17.50 15.28 36.01 18.12 16.61 36.84 15.17 16.48 37.60 14.23 16.69 37.36 16.60 18.15 37.38 17.08 2 0 2.44-999 ?-999 ?-999 ? C MLY A 159 mVAL^A 161 16.66 35.52 15.00 16.82 35.00 15.84 15.16 35.32 13.09 15.08 35.78 11.94 16.51 34.92 13.68 16.63 33.40 13.73 3 0 4.46-999 ?-999 ?-999 ? O MLY A 159 mSER^A 162 14.10 35.16 13.86 14.30 34.84 14.78 12.55 36.91 13.02 11.86 37.21 12.06 12.75 35.44 13.37 11.72 35.01 14.40 2 0 3.81-999 ?-999 ?-999 ? O MLY A 159 mLYS^A 163 13.16 37.81 13.78 13.65 37.42 14.55 13.73 39.54 12.12 13.16 40.26 11.31 13.09 39.25 13.49 13.80 40.02 14.60 2 0 3.77-999 ?-999 ?-999 ? O MLY A 159 mVAL^A 164 14.90 38.98 11.88 15.27 38.45 12.64 14.68 38.61 9.45 14.49 39.29 8.44 15.57 39.14 10.58 16.93 38.45 10.57 3 0 6.48-999 ?-999 ?-999 ? O MLY A 159 mLEU^A 165 14.14 37.41 9.63 14.37 36.95 10.48 12.04 37.72 8.32 11.67 37.90 7.16 13.27 36.87 8.60 12.85 35.46 8.96 3 0 7.97-999 ?-999 ?-999 ? O MLY A 159 mASP^A 166 11.41 38.25 9.36 11.82 38.01 10.24 10.63 40.38 8.43 9.91 40.82 7.53 10.24 39.10 9.19 9.69 39.42 10.59 2 0 8.44-999 ?-999 ?-999 ? O MLY A 159 mGLU^A 167 11.76 40.97 8.77 12.25 40.55 9.53 12.50 41.89 6.59 12.10 42.68 5.73 12.22 42.16 8.06 13.44 42.72 8.77 2 0 7.32-999 ?-999 ?-999 ? N MLY A 172 mMET^A 168 13.15 40.76 6.30 13.39 40.20 7.09 12.21 40.05 4.13 12.12 40.35 2.95 13.47 40.42 4.92 14.50 39.29 4.87 2 0 5.20-999 ?-999 ?-999 ? N MLY A 172 mASP^A 169 11.23 39.44 4.81 11.50 39.19 5.74 9.22 40.45 3.86 8.76 40.61 2.73 9.91 39.14 4.25 9.13 38.36 5.34 2 0 4.54-999 ?-999 ?-999 ? N MLY A 172 mGLN^A 170 9.16 41.38 4.78 9.59 41.13 5.65 9.18 43.45 3.39 8.50 44.12 2.62 8.52 42.66 4.52 8.49 43.50 5.79 2 0 4.22-999 ?-999 ?-999 ? N MLY A 172 mALA^A 171 10.51 43.36 3.29 10.91 42.78 4.00 11.25 43.30 0.94 11.80 43.78 -0.05 11.28 44.04 2.25 12.73 44.20 2.70 2 0 2.43-999 ?-999 ?-999 ? N MLY A 172 mGLU^A 173 12.93 40.80 0.16 12.02 41.16 0.37 14.22 38.77 -0.27 14.98 38.19 -1.02 14.24 40.28 -0.16 15.24 40.73 0.89 2 0 2.43-999 ?-999 ?-999 ? C MLY A 172 mILE^A 174 13.31 38.15 0.50 12.84 38.76 1.14 11.50 36.58 0.42 10.78 37.50 0.78 13.01 36.74 0.42 13.62 35.96 1.63 3 0 3.27-999 ?-999 ?-999 ? O MLY A 107 mGLU^A 175 11.04 35.39 0.04 11.70 34.84 -0.45 9.76 34.01 1.52 10.53 33.09 1.49 9.67 34.97 0.33 9.07 34.26 -0.86 2 0 4.02-999 ?-999 ?-999 ? O MLY A 107 mLEU^A 176 9.00 34.30 2.55 8.36 35.05 2.37 7.80 32.79 3.93 6.71 33.36 3.89 9.06 33.59 3.83 9.15 34.61 4.99 3 0 5.55-999 ?-999 ?-999 ? N MLY A 107 mVAL^A 177 7.93 31.46 4.02 8.87 31.13 3.95 7.02 29.67 5.38 8.16 29.38 5.72 6.78 30.59 4.20 6.47 29.77 2.95 3 0 6.80-999 ?-999 ?-999 ? CE MLY A 107 mTYR^A 178 5.95 29.25 6.01 5.09 29.59 5.62 5.41 27.06 6.84 4.25 27.01 6.54 6.04 28.39 7.17 5.35 29.05 8.37 3 0 5.08-999 ?-999 ?-999 ? CH1BMLY A 221 mTYR^A 179 6.21 25.96 6.91 7.15 26.18 7.15 5.35 23.91 7.96 6.09 23.96 8.93 5.74 24.59 6.66 6.86 23.75 6.01 3 0 7.31-999 ?-999 ?-999 ? CH1BMLY A 221 mGLY^A 180 4.21 23.22 7.96 3.68 23.31 7.12 4.69 21.20 9.34 4.96 20.82 10.47 3.81 22.42 9.12-999.99-999.99-999.99 1 0 7.75-999 ?-999 ?-999 ? CH1AMLY A 221 mLEU^A 181 5.13 20.59 8.23 4.89 21.04 7.37 7.27 19.53 7.66 7.41 20.04 6.54 5.90 19.36 8.27 5.15 18.26 7.52 3 0 10.98-999 ?-999 ?-999 ? O MLY A 221 mLYS^A 182 8.29 19.08 8.38 8.02 18.66 9.24 9.89 18.46 6.60 10.66 18.91 5.76 9.67 19.20 7.92 10.61 18.64 8.98 2 0 10.95-999 ?-999 ?-999 ? N MLY A 201 mGLU^A 183 9.19 17.32 6.45 8.61 17.10 7.24 8.80 17.23 4.02 9.37 17.10 2.94 9.29 16.49 5.24 8.47 15.21 5.42 2 0 14.42-999 ?-999 ?-999 ? N MLY A 201 mASP^A 184 7.73 18.01 4.19 7.34 17.97 5.11 8.18 19.92 2.68 8.37 20.16 1.50 7.20 18.84 3.10 5.86 19.48 3.51 2 0 12.32-999 ?-999 ?-999 ? CH1 MLY A 107 mALA^A 185 8.80 20.59 3.65 8.51 20.35 4.58 10.96 20.98 2.56 11.41 21.53 1.55 9.81 21.60 3.35 10.34 22.19 4.64 2 0 10.50-999 ?-999 ?-999 ? CE MLY A 107 mLYS^A 186 11.42 19.81 3.02 10.96 19.48 3.83 12.14 18.67 0.93 12.95 18.79 0.01 12.52 19.12 2.35 13.01 17.94 3.20 2 0 12.52-999 ?-999 ?-999 ? N MLY A 107 mALA^A 187 10.92 18.18 0.77 10.40 18.10 1.62 10.35 18.99 -1.51 10.66 18.86 -2.69 10.40 17.78 -0.56 9.04 17.16 -0.43 2 0 12.75-999 ?-999 ?-999 ? CE MLY A 107 mASP^A 188 9.94 20.15 -1.00 9.69 20.12 -0.03 11.26 21.94 -2.14 11.45 22.54 -3.21 9.88 21.37 -1.82 8.98 22.44 -1.17 2 0 9.01-999 ?-999 ?-999 ? CE MLY A 107 mMET^A 189 12.24 21.74 -1.25 11.94 21.33 -0.39 14.16 21.24 -2.68 14.85 21.75 -3.57 13.61 22.10 -1.55 14.51 21.95 -0.33 2 0 9.14-999 ?-999 ?-999 ? CG MLY A 107 mGLU^A 190 13.83 19.95 -2.65 13.29 19.69 -1.85 13.70 19.50 -5.06 14.43 19.50 -6.07 14.24 19.02 -3.72 13.76 17.61 -3.43 2 0 12.36-999 ?-999 ?-999 ? CG MLY A 107 mLYS^A 191 12.43 19.93 -5.07 11.99 19.87 -4.17 12.23 21.84 -6.71 11.87 22.30 -7.80 11.77 20.43 -6.28 10.25 20.45 -6.07 2 0 11.09-999 ?-999 ?-999 ? CE MLY A 107 mGLY^A 192 13.00 22.51 -5.86 13.22 22.02 -5.02 12.48 24.97 -5.88 12.65 26.09 -6.36 13.49 23.86 -6.16-999.99-999.99-999.99 1 0 8.51-999 ?-999 ?-999 ? CG MLY A 107 mGLU^A 193 11.43 24.65 -5.12 11.41 23.68 -4.86 10.90 26.55 -3.57 10.51 27.70 -3.49 10.41 25.64 -4.71 9.11 24.95 -4.30 2 0 5.57-999 ?-999 ?-999 ? CE MLY A 107 mILE^A 194 11.74 26.00 -2.67 11.87 25.01 -2.81 13.88 26.45 -1.57 14.29 25.42 -2.09 12.40 26.79 -1.60 11.75 26.55 -0.19 3 0 4.35-999 ?-999 ?-999 ? CG MLY A 107 mASP^A 195 14.67 27.32 -0.98 14.19 28.09 -0.56 16.62 26.57 0.38 17.49 25.69 0.39 16.12 27.15 -0.94 16.78 28.49 -1.19 2 0 5.46-999 ?-999 ?-999 ? CA MLY A 107 mTYR^A 196 16.09 27.07 1.50 15.36 27.73 1.32 15.38 26.60 3.79 14.37 27.28 3.61 16.55 26.67 2.85 17.58 27.67 3.38 3 0 6.88-999 ?-999 ?-999 ? N MLY A 107 mVAL^A 197 15.52 25.75 4.81 16.36 25.21 4.76 15.24 25.77 7.23 16.36 25.33 7.39 14.54 25.63 5.89 13.73 24.31 5.82 3 0 8.52-999 ?-999 ?-999 ? N MLY A 107 mPHE^A 198 14.56 26.41 8.16 13.69 26.79 7.83 14.33 25.50 10.38 13.10 25.42 10.41 15.01 26.55 9.52 14.66 27.96 10.07 3 0 9.11-999 ?-999 ?-999 ? N MLY A 201 mILE^A 199 15.13 24.73 11.10 16.10 24.96 11.01 14.93 23.93 13.39 16.07 24.23 13.75 14.63 23.65 11.94 15.25 22.31 11.49 3 0 5.87-999 ?-999 ?-999 ? N MLY A 201 mARG^A 200 13.90 23.86 14.22 13.02 23.77 13.76 13.24 22.84 16.32 12.40 22.22 15.69 14.04 23.93 15.67 13.59 25.28 16.21 2 0 -2.39-999 ?-999 ?-999 ? N MLY A 201s mALA^A 202 10.34 21.44 18.67 11.22 21.15 18.31 9.08 21.91 20.71 9.70 21.04 21.35 9.04 21.86 19.19 7.96 20.89 18.75 2 0 2.40-999 ?-999 ?-999 ? C MLY A 201 mPRO^A 203 8.38 22.86 21.33 7.99 23.57 20.75 7.26 21.67 23.15 6.49 21.21 22.31 8.22 22.81 22.78 7.59 24.16 23.12 3 0 -3.91-999 ?-999 ?-999 ? C2 PEG A 303s mTHR^A 204 7.31 21.24 24.40 8.12 21.52 24.91 5.10 21.31 25.44 5.26 22.52 25.68 6.25 20.42 24.94 6.74 19.59 26.10 2 0 6.59-999 ?-999 ?-999 ? CH2 MLY A 201 mLYS^A 205 3.95 20.70 25.67 3.92 19.73 25.40 3.21 21.97 27.63 2.83 23.09 27.98 2.84 21.43 26.27 1.57 20.57 26.34 2 0 9.54-999 ?-999 ?-999 ? C3 PEG A 303 mGLU^A 206 3.95 21.20 28.42 4.16 20.29 28.06 5.26 22.94 29.59 5.12 23.87 30.39 4.39 21.68 29.71 5.11 20.56 30.49 2 0 9.63-999 ?-999 ?-999 ? C3 PEG A 303 mGLU^A 207 6.15 22.97 28.60 6.20 22.13 28.05 6.14 25.36 27.93 6.44 26.46 28.32 6.98 24.14 28.35 8.06 23.82 27.32 2 0 -6.25-999 ?-999 ?-999 ? C4 PEG A 303s mVAL^A 208 5.12 25.13 27.11 5.02 24.18 26.83 3.51 26.82 27.90 3.51 28.04 28.09 4.23 26.23 26.69 3.19 25.74 25.64 3 0 7.96-999 ?-999 ?-999 ? C3 PEG A 303 mMET^A 209 2.92 25.97 28.73 3.03 25.00 28.50 3.14 27.13 30.89 2.82 28.18 31.47 2.19 26.46 29.88 1.39 25.33 30.52 2 0 9.21-999 ?-999 ?-999 ? O MLY A 27 mGLU^A 210 4.34 26.57 31.08 4.49 25.71 30.58 5.71 28.60 31.47 5.85 29.55 32.25 5.32 27.21 31.97 6.57 26.31 32.11 2 0 9.99-999 ?-999 ?-999 ? C4 PEG A 303 mLEU^A 211 5.87 28.75 30.16 5.71 27.92 29.61 5.14 31.06 29.82 5.42 32.19 30.24 6.24 30.02 29.59 6.57 29.88 28.10 3 0 9.04-999 ?-999 ?-999 ? C4 PEG A 303 mVAL^A 212 3.90 30.71 29.52 3.79 29.77 29.20 2.63 32.01 31.15 2.30 33.14 31.49 2.82 31.66 29.68 1.49 31.15 29.01 3 0 6.05-999 ?-999 ?-999 ? CB MLY A 27 mLYS^A 213 2.89 31.07 32.04 3.17 30.19 31.65 3.84 32.30 33.98 3.65 32.93 35.03 2.77 31.34 33.47 2.79 30.03 34.26 2 0 7.95-999 ?-999 ?-999 ? CB MLY A 27 mARG^A 214 4.97 32.43 33.27 5.07 31.82 32.49 5.91 34.69 32.81 6.77 35.56 32.94 5.96 33.43 33.66 7.36 32.84 33.74 2 0 9.75-999 ?-999 ?-999 ? CB MLY A 27 mGLY^A 215 4.89 34.83 31.96 4.31 34.02 31.89 5.53 36.22 29.97 5.66 37.31 29.44 4.65 36.06 31.21-999.99-999.99-999.99 1 0 7.37-999 ?-999 ?-999 ? CB MLY A 27 mGLU^A 216 6.12 35.12 29.50 5.88 34.28 29.98 6.41 34.58 27.11 5.38 33.91 27.17 7.05 35.17 28.36 8.36 34.47 28.76 2 0 5.98-999 ?-999 ?-999 ? NZ MLY A 159 mVAL^A 217 7.03 34.87 25.97 7.83 35.46 26.09 7.78 33.80 23.92 8.93 34.24 24.05 6.61 34.37 24.68 5.93 35.49 23.83 3 0 4.80-999 ?-999 ?-999 ? NZ MLY A 159 mPHE^A 218 7.49 32.78 23.10 6.56 32.43 23.22 8.50 33.17 20.90 7.68 34.08 20.71 8.41 32.25 22.12 7.88 30.90 21.64 3 0 4.49-999 ?-999 ?-999 ? CE MLY A 159 mSER^A 219 9.45 32.88 20.02 10.10 32.19 20.32 8.29 33.09 17.89 7.58 32.12 18.24 9.50 33.53 18.73 10.84 33.23 18.05 2 0 4.02-999 ?-999 ?-999 ? CG MLY A 159 mPRO^A 220 7.99 33.78 16.80 8.64 34.51 16.58 6.76 32.05 15.52 7.79 31.46 15.17 6.79 33.46 16.02 6.86 34.46 14.84 3 0 2.37-999 ?-999 ?-999 ? N MLY A 221 mTHR^A 222 6.23 29.17 16.78 5.78 29.89 16.26 5.99 26.90 17.75 6.50 25.77 17.75 6.88 28.13 17.54 7.41 28.69 18.87 2 0 2.41-999 ?-999 ?-999 ? C MLY A 221 mTHR^A 223 4.70 27.10 17.99 4.41 28.06 18.00 2.89 25.74 17.02 2.44 26.68 16.36 3.81 25.98 18.19 2.95 26.15 19.41 2 0 -3.59-999 ?-999 ?-999 ? NA NA A 302s mARG^A 224 2.56 24.48 16.82 3.06 23.84 17.39 0.73 22.99 16.55 1.17 21.86 16.66 1.55 24.08 15.86 2.20 23.56 14.58 2 0 4.66-999 ?-999 ?-999 ? NA NA A 302 mHIS^A 225 -0.46 23.33 17.01 -0.73 24.26 16.77 -2.23 21.65 16.88 -2.75 22.19 15.89 -1.29 22.41 17.78 -2.11 23.13 18.84 3 0 6.72-999 ?-999 ?-999 ? NA NA A 302 mVAL^A 226 -2.46 20.39 17.23 -1.94 20.11 18.03 -4.32 18.85 17.55 -3.87 18.44 18.61 -3.39 19.50 16.52 -2.62 18.41 15.75 3 0 10.26-999 ?-999 ?-999 ? NA NA A 302 mLEU^A 227 -5.62 18.81 17.24 -5.84 19.25 16.36 -7.11 16.89 17.40 -6.75 16.64 16.26 -6.64 18.19 18.09 -7.85 19.11 18.26 3 0 13.14-999 ?-999 ?-999 ? NA NA A 302 mPRO^A 228 -7.93 16.09 18.07 -8.11 16.37 19.01 -9.50 15.18 16.33 -9.90 14.26 15.61 -8.49 14.89 17.43 -9.20 14.16 18.59 3 0 16.87-999 ?-999 ?-999 ? NA NA A 302 mPHE^A 229 -9.92 16.45 16.23 -9.51 17.08 16.88 -10.51 18.26 14.77 -9.69 18.93 15.40 -10.89 16.88 15.24 -12.29 16.94 15.86 3 0 17.05-999 ?-999 ?-999 ? O3 PO4 A 301 mILE^A 230 -11.13 18.68 13.68 -11.69 17.97 13.24 -12.28 20.78 13.53 -13.35 20.36 13.12 -11.00 20.03 13.18 -10.80 20.03 11.66 3 0 14.74-999 ?-999 ?-999 ? O3 PO4 A 301 mPRO^A 231 -12.20 21.88 14.29 -11.29 22.10 14.64 -13.99 23.18 13.25 -13.25 23.69 12.40 -13.40 22.67 14.55 -12.89 23.83 15.43 3 0 14.72-999 ?-999 ?-999 ? O4 PO4 A 301 mASP^A 232 -15.29 23.00 13.06 -15.77 22.52 13.79 -15.90 25.02 11.89 -15.87 25.63 12.98 -15.91 23.50 11.83 -17.34 22.98 11.66 2 0 16.88-999 ?-999 ?-999 ? O3 PO4 A 301 mLYS^A 233 -15.88 25.64 10.72 -15.90 25.05 9.92 -17.16 27.65 11.17 -18.20 26.97 11.18 -15.84 27.09 10.68 -15.43 27.61 9.30 2 0 15.88-999 ?-999 ?-999 ? O3 PO4 A 301 mILE^A 234 -17.09 28.88 11.64 -16.19 29.31 11.58 -18.49 30.79 11.35 -17.80 31.05 10.40 -18.22 29.55 12.21 -17.98 29.87 13.73 3 0 17.13-999 ?-999 ?-999 ? O2 PO4 A 301 mASP^A 235 -19.51 31.52 11.70 -19.91 31.25 12.58 -20.42 33.76 11.75 -21.61 33.96 11.98 -19.98 32.61 10.86 -21.16 32.09 10.00 2 0 18.76-999 ?-999 ?-999 ? O2 PO4 A 301 mVAL^A 236 -19.43 34.48 12.29 -18.52 34.21 11.99 -19.34 36.89 12.59 -18.26 37.09 12.05 -19.68 35.56 13.24 -18.88 35.35 14.56 3 0 18.26-999 ?-999 ?-999 ? O2 PO4 A 301 mLYS^A 237 -20.27 37.84 12.65 -21.12 37.57 13.11 -19.00 39.90 12.90 -19.03 39.91 14.13 -20.03 39.15 12.10 -21.32 39.99 12.11 2 0 19.57-999 ?-999 ?-999 ? O2 PO4 A 301 mLEU^A 238 -18.08 40.55 12.20 -18.15 40.43 11.21 -17.67 42.36 13.82 -17.13 42.58 14.90 -17.06 41.34 12.85 -16.17 42.06 11.80 3 0 17.62-999 ?-999 ?-999 ? O2 PO4 A 301 mGLU^A 239 -18.80 42.99 13.44 -19.15 42.72 12.55 -19.82 43.43 15.68 -19.83 44.14 16.68 -19.43 44.00 14.32 -20.66 44.65 13.65 2 0 20.89-999 ?-999 ?-999 ? O2 PO4 A 301 mASP^A 240 -20.15 42.15 15.71 -20.11 41.70 14.82 -19.39 41.30 17.94 -19.62 40.94 19.09 -20.55 41.49 16.96 -21.21 40.14 16.68 2 0 20.27-999 ?-999 ?-999 ? N MLY A 27 mLEU^A 241 -18.16 41.58 17.51 -18.12 41.89 16.56 -16.65 42.72 19.09 -15.75 42.73 19.91 -16.99 41.46 18.36 -15.80 41.01 17.52 3 0 16.71-999 ?-999 ?-999 ? N MLY A 27 mPHE^A 242 -17.40 43.79 18.79 -18.14 43.61 18.15 -18.12 45.40 20.47 -19.23 44.87 20.48 -17.15 45.10 19.36 -17.27 46.17 18.27 3 0 18.05-999 ?-999 ?-999 ? N MLY A 27