HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 28-FEB-07 2P0N COMPND HYPOTHETICAL PROTEIN NMB1532; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; SOURCE 3 ORGANISM_TAXID: 122586; SOURCE 4 STRAIN: MC58; SOURCE 5 GENE: NMB1532; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PMCSG7 AUTHOR J.OSIPIUK,H.LI,M.BARGASSA,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 17 13 HET MSE A 34 13 HET MSE A 146 13 HET MSE A 163 8 HET MSE B 17 13 HET MSE B 34 13 HET MSE B 146 8 HET MSE B 163 8 HET MN A 604 1 HET MN A 605 1 HET MN B 606 1 HET MN B 607 1 HET CL A 608 1 HET CL B 609 1 HET BME A 601 4 HET BME B 602 4 HET GOL B 603 6 SITE 1 AC1 6 HIS A 22 HIS A 66 GLU A 70 GLU A 140 SITE 1 AC2 6 GLU A 70 HIS A 96 HIS A 136 GLU A 140 SITE 1 AC3 6 GLU B 70 HIS B 96 HIS B 136 GLU B 140 SITE 1 AC4 6 HIS B 22 HIS B 66 GLU B 70 GLU B 140 SITE 1 AC5 7 HIS A 66 HIS A 67 GLU A 70 HIS A 136 SITE 1 AC6 7 HIS B 66 HIS B 67 GLU B 70 HIS B 136 SITE 1 AC7 5 CYS A 21 TYR A 58 ALA A 62 ARG A 167 SITE 1 AC8 4 CYS B 21 LYS B 24 TYR B 58 HOH B 787 SITE 1 AC9 7 ILE A 139 HOH A 628 ALA B 131 ASP B 134 mVAL.A 9 11.18 41.26 8.40 10.79 40.54 7.84 11.83 41.99 10.74 10.99 41.22 11.24 11.77 42.37 9.24 11.10 43.78 8.94 3 0 11.28-999 ?-999 ?-999 ? C2 BME A 601 mTHR.A 10 12.83 42.52 11.45 13.37 43.19 10.95 13.31 43.38 13.69 13.52 44.47 13.15 13.10 42.14 12.84 14.36 41.26 12.94 2 0 10.81-999 ?-999 ?-999 ? C2 BME A 601 mPHE.A 11 13.29 43.21 15.02 13.06 42.28 15.31 15.04 44.80 15.86 15.36 45.86 16.42 13.59 44.31 15.94 13.21 43.96 17.39 3 0 10.61-999 ?-999 ?-999 ? C2 BME A 601 mALA.A 12 15.90 44.05 15.15 15.53 43.16 14.90 17.27 45.72 13.86 18.26 46.46 13.82 17.26 44.50 14.80 18.08 43.34 14.19 2 0 14.34-999 ?-999 ?-999 ? C2 BME A 601 mGLU~A 13 16.16 45.90 13.12 15.50 45.14 13.19 14.66 47.77 12.85 13.56 47.61 12.28 15.90 47.07 12.28 15.61 46.67 10.83 2 0 13.76-999 ?-999 ?-999 ? S2 BME A 601 mPRO~A 14 14.79 48.52 13.98 15.73 48.69 14.27 12.74 49.95 13.84 11.53 49.97 14.04 13.59 49.01 14.68 14.14 49.77 15.89 3 0 11.54-999 ?-999 ?-999 ? S2 BME A 601 mILE~A 15 13.33 50.73 12.95 14.33 50.64 12.90 11.74 50.81 11.11 10.61 51.11 10.81 12.50 51.63 12.13 13.30 52.76 11.49 3 0 10.06-999 ?-999 ?-999 ? MN MN A 604 mGLU~A 16 12.36 49.79 10.55 13.33 49.72 10.79 10.47 48.23 10.39 9.39 47.99 9.80 11.64 48.88 9.66 12.60 47.81 9.10 2 0 11.17-999 ?-999 ?-999 ? S2 BME A 601 mMETA 17 10.66 47.92 11.68 11.59 48.09 12.02 8.44 48.40 12.67 7.26 48.06 12.52 9.57 47.38 12.49 10.08 46.90 13.85 2 0 7.75-999 ?-999 ?-999 ? S2 BME A 601 mLEU~A 18 8.80 49.63 13.01 9.78 49.77 13.14 6.95 50.74 11.86 5.72 50.82 11.91 7.76 50.65 13.16 8.39 52.00 13.45 3 0 6.31-999 ?-999 ?-999 ? MN MN A 604 mTYR~A 19 7.63 50.74 10.69 8.62 50.71 10.77 6.03 49.54 9.24 4.92 49.62 8.68 6.88 50.78 9.42 7.85 50.86 8.26 3 0 7.48-999 ?-999 ?-999 ? MN MN A 604 mALA~A 20 6.52 48.38 9.68 7.43 48.45 10.09 4.46 47.18 10.35 3.38 46.76 9.90 5.75 47.12 9.54 6.62 45.86 9.91 2 0 6.76-999 ?-999 ?-999 ? S2 BME A 601 mCYH~A 21 4.54 47.77 11.54 5.47 48.03 11.82 2.40 48.93 11.60 1.19 48.72 11.65 3.34 47.98 12.34 3.63 48.49 13.77 2 0 -3.84-999 ?-999 ?-999 ? S2 BME A 601s mHIS~A 22 2.94 49.98 10.96 3.93 50.10 11.06 1.37 50.12 9.05 0.26 50.47 8.69 2.09 50.86 10.18 2.86 52.04 9.61 3 0 -6.05-999 ?-999 ?-999 ? MN MN A 604s mGLY~A 23 2.02 49.11 8.47 2.95 48.94 8.78 0.11 47.65 8.06 -0.97 47.58 7.43 1.32 48.34 7.45-999.99-999.99-999.99 1 0 8.40-999 ?-999 ?-999 ? S2 BME A 601 mLYS~A 24 0.24 47.16 9.29 1.15 47.25 9.69 -2.01 47.57 10.27 -3.21 47.31 10.07 -0.91 46.54 9.97 -0.44 45.87 11.24 2 0 6.44-999 ?-999 ?-999 ? S2 BME A 601 mVAL~A 25 -1.60 48.73 10.77 -0.61 48.80 10.90 -3.34 50.14 9.80 -4.57 50.28 9.82 -2.56 49.80 11.08 -1.84 51.07 11.59 3 0 7.81-999 ?-999 ?-999 ? S2 BME A 601 mARG~A 26 -2.63 50.28 8.68 -1.64 50.15 8.77 -4.28 49.51 6.99 -5.38 49.79 6.49 -3.31 50.61 7.42 -2.31 50.91 6.30 2 0 10.51-999 ?-999 ?-999 ? CL CL A 608 mARG~A 27 -3.88 48.26 7.14 -2.97 48.14 7.55 -6.05 47.20 7.53 -7.18 47.14 6.94 -4.75 47.17 6.72 -4.02 45.86 6.89 2 0 11.38-999 ?-999 ?-999 ? S2 BME A 601 mPHE~A 28 -5.91 47.29 8.86 -4.97 47.36 9.19 -7.94 48.54 9.56 -9.18 48.47 9.59 -7.09 47.28 9.74 -6.73 47.08 11.21 3 0 11.26-999 ?-999 ?-999 ? S2 BME A 601 mCYH~A 29 -7.30 49.69 9.38 -6.30 49.65 9.48 -8.86 50.73 7.75 -9.99 51.21 7.61 -8.10 50.91 9.05 -7.17 52.12 8.97 2 0 12.24-999 ?-999 ?-999 ? CL CL A 608 mGLY~A 30 -8.27 50.06 6.77 -7.34 49.75 6.97 -10.23 49.00 5.72 -11.25 49.19 5.07 -8.98 49.82 5.50-999.99-999.99-999.99 1 0 15.40-999 ?-999 ?-999 ? CL CL A 608 mGLN~A 31 -10.13 48.06 6.65 -9.22 47.97 7.06 -12.33 48.05 7.74 -13.52 47.97 7.42 -11.30 47.24 7.00 -10.87 46.03 7.82 2 0 16.23-999 ?-999 ?-999 ? S2 BME A 601 mVAL~A 32 -11.90 48.88 8.69 -10.92 48.87 8.85 -13.61 50.60 8.43 -14.80 50.83 8.56 -12.88 49.71 9.41 -12.19 50.58 10.49 3 0 16.41-999 ?-999 ?-999 ? CL CL A 608 mALA~A 33 -12.89 51.13 7.43 -11.92 50.87 7.43 -14.57 51.32 5.59 -15.44 52.02 5.05 -13.47 52.02 6.43 -12.39 52.58 5.50 2 0 17.64-999 ?-999 ?-999 ? CL CL A 608 mMETA 34 -14.49 49.98 5.49 -13.74 49.57 6.00 -16.62 48.70 5.52 -17.59 48.19 4.94 -15.42 49.19 4.69 -14.67 47.98 4.10 2 0 20.84-999 ?-999 ?-999 ? CL CL A 608 mLEU~A 35 -16.55 48.83 6.84 -15.86 49.47 7.18 -18.91 48.50 7.55 -19.79 47.65 7.40 -17.47 48.06 7.69 -17.09 48.06 9.17 3 0 21.56-999 ?-999 ?-999 ? S2 BME A 601 mSER~A 36 -19.15 49.81 7.50 -18.34 50.40 7.49 -21.25 49.81 6.20 -22.40 49.32 6.26 -20.55 50.27 7.47 -20.59 51.79 7.60 2 0 23.79-999 ?-999 ?-999 ? CL CL A 608 mASP~A 37 -20.56 49.92 5.07 -19.64 50.29 5.12 -21.33 47.99 3.78 -22.33 47.50 3.26 -21.20 49.50 3.85 -20.38 49.92 2.66 2 0 25.99-999 ?-999 ?-999 ? CL CL A 608 mTYR~A 38 -20.33 47.26 4.26 -19.55 47.78 4.61 -21.58 45.33 5.10 -22.31 44.38 4.72 -20.42 45.80 4.24 -19.11 45.16 4.74 3 0 25.51-999 ?-999 ?-999 ? S2 BME A 601 mILE~A 39 -21.76 45.95 6.25 -21.11 46.68 6.45 -24.21 45.88 6.49 -25.18 45.12 6.61 -22.86 45.55 7.13 -22.70 46.18 8.52 3 0 26.70-999 ?-999 ?-999 ? S2 BME A 601 mALA~A 40 -24.29 47.03 5.84 -23.47 47.59 5.79 -25.90 46.33 4.20 -27.05 45.84 4.09 -25.59 47.36 5.27 -25.56 48.74 4.67 2 0 29.83-999 ?-999 ?-999 ? CL CL A 608 mGLU~A 41 -24.91 45.99 3.39 -24.03 46.41 3.63 -25.41 43.64 2.65 -26.29 42.97 2.09 -25.14 45.08 2.24 -23.94 45.12 1.29 2 0 30.63-999 ?-999 ?-999 ? S2 BME A 601 mASN~A 42 -24.72 43.17 3.69 -24.23 43.89 4.20 -25.18 41.43 5.46 -25.39 40.25 5.78 -24.67 41.76 4.07 -23.24 41.26 4.00 2 0 29.73-999 ?-999 ?-999 ? S2 BME A 601 mGLY~A 43 -25.40 42.44 6.28 -25.35 43.34 5.85 -24.44 42.09 8.52 -23.32 42.03 8.00 -25.70 42.22 7.68-999.99-999.99-999.99 1 0 29.48-999 ?-999 ?-999 ? S2 BME A 601 mCYH.A 44 -24.62 42.05 9.84 -25.57 42.19 10.13 -23.39 40.30 10.84 -23.90 39.69 11.77 -23.50 41.83 10.75 -23.80 42.46 12.09 2 0 26.67-999 ?-999 ?-999 ? C1 BME A 601 mASN~A 45 -22.78 39.72 9.80 -22.42 40.38 9.14 -21.38 37.75 10.36 -20.63 38.50 11.01 -22.63 38.28 9.65 -22.70 37.87 8.15 2 0 26.65-999 ?-999 ?-999 ? C1 BME A 601 mGLN~A 46 -21.08 36.46 10.23 -21.72 35.95 9.65 -18.59 36.48 10.41 -17.62 36.61 11.17 -19.91 35.87 10.90 -19.93 34.34 10.74 2 0 24.42-999 ?-999 ?-999 ? C1 BME A 601 mILE~A 47 -18.55 36.86 9.14 -19.38 36.66 8.61 -17.14 38.85 9.28 -15.98 39.17 9.66 -17.35 37.51 8.59 -17.41 37.66 7.05 3 0 22.40-999 ?-999 ?-999 ? C1 BME A 601 mVAL~A 48 -18.22 39.60 9.52 -19.08 39.23 9.19 -17.56 40.63 11.64 -16.60 41.29 12.09 -18.07 40.90 10.23 -19.40 41.67 10.31 3 0 21.75-999 ?-999 ?-999 ? C1 BME A 601 mLEU~A 49 -18.19 39.68 12.34 -18.91 39.19 11.86 -16.34 38.98 13.86 -15.61 39.45 14.74 -17.81 39.42 13.73 -18.77 38.40 14.36 3 0 20.86-999 ?-999 ?-999 ? C1 BME A 601 mGLN~A 50 -15.88 38.13 12.95 -16.54 37.83 12.26 -13.55 38.87 12.66 -12.48 39.02 13.27 -14.48 37.72 13.03 -14.18 36.49 12.19 2 0 18.33-999 ?-999 ?-999 ? C1 BME A 601 mTHR~A 51 -13.94 39.71 11.71 -14.84 39.50 11.32 -12.96 41.81 12.45 -11.83 42.23 12.80 -13.11 40.84 11.29 -13.74 41.54 10.08 2 0 16.80-999 ?-999 ?-999 ? C1 BME A 601 mILE~A 52 -14.08 42.12 13.09 -14.91 41.68 12.75 -13.28 42.54 15.41 -12.60 43.31 16.11 -14.04 43.07 14.21 -15.39 43.73 14.59 3 0 16.62-999 ?-999 ?-999 ? C1 BME A 601 mARG~A 53 -13.32 41.23 15.63 -13.91 40.71 15.02 -11.03 40.86 16.46 -10.28 41.22 17.38 -12.52 40.65 16.71 -12.85 39.17 16.92 2 0 15.12-999 ?-999 ?-999 ? C1 BME A 601 mGLN~A 54 -10.60 40.64 15.21 -11.31 40.35 14.57 -8.74 42.26 14.94 -7.65 42.56 15.44 -9.19 40.81 14.86 -8.93 40.28 13.48 2 0 12.10-999 ?-999 ?-999 ? C1 BME A 601 mILE~A 55 -9.59 43.19 14.50 -10.44 42.84 14.10 -9.09 44.98 16.05 -8.11 45.67 16.43 -9.25 44.60 14.61 -10.36 45.49 13.95 3 0 11.87-999 ?-999 ?-999 ? C1 BME A 601 mALA~A 56 -10.02 44.54 16.89 -10.71 43.94 16.48 -8.78 44.29 19.02 -8.18 44.94 19.86 -10.00 44.91 18.30 -11.30 44.53 19.04 2 0 12.33-999 ?-999 ?-999 ? C1 BME A 601 mGLN~A 57 -8.36 43.09 18.62 -8.91 42.64 17.92 -5.98 43.48 18.94 -5.17 43.78 19.84 -7.15 42.53 19.23 -6.86 41.15 18.64 2 0 9.65-999 ?-999 ?-999 ? C1 BME A 601 mTYR~A 58 -5.86 43.92 17.69 -6.58 43.62 17.06 -4.79 46.08 18.09 -3.80 46.47 18.75 -4.74 44.76 17.30 -4.72 45.04 15.78 3 0 -7.06-999 ?-999 ?-999 ? C1 BME A 601s mPHE~A 59 -5.92 46.77 18.08 -6.69 46.35 17.61 -6.03 48.08 20.27 -5.65 49.06 20.96 -5.94 48.09 18.75 -6.98 49.02 18.10 3 0 9.34-999 ?-999 ?-999 ? C1 BME A 601 mASN~A 60 -6.51 46.96 20.83 -6.83 46.24 20.21 -5.15 46.51 22.82 -4.79 46.99 23.89 -6.51 46.87 22.27 -7.52 45.83 22.75 2 0 10.48-999 ?-999 ?-999 ? C1 BME A 601 mVAL~A 61 -4.38 45.70 22.08 -4.72 45.57 21.15 -1.87 45.53 21.90 -0.91 45.98 22.54 -3.14 45.08 22.61 -3.27 43.51 22.56 3 0 7.59-999 ?-999 ?-999 ? C1 BME A 601 mALA~A 62 -1.83 45.39 20.57 -2.69 45.10 20.17 -0.38 47.12 19.59 0.76 47.62 19.74 -0.61 45.64 19.79 -0.68 44.97 18.47 2 0 -4.14-999 ?-999 ?-999 ? C1 BME A 601s mALA~A 63 -1.43 47.86 19.30 -2.31 47.39 19.30 -0.59 50.04 20.19 0.29 50.84 20.02 -1.18 49.29 19.00 -2.43 50.00 18.46 2 0 6.35-999 ?-999 ?-999 ? S2 BME A 601 mPRO~A 64 -1.10 49.82 21.41 -1.88 49.19 21.48 1.01 50.20 22.72 1.81 51.08 23.15 -0.48 50.52 22.54 -1.32 50.04 23.77 3 0 8.66-999 ?-999 ?-999 ? CL CL A 608 mLEU~A 65 1.42 48.97 22.39 0.68 48.35 22.12 3.67 49.42 21.39 4.79 49.87 21.66 2.85 48.62 22.44 3.13 47.13 22.25 3 0 6.43-999 ?-999 ?-999 ? O1 BME A 601 mHIS~A 66 3.10 49.60 20.20 2.22 49.13 20.10 3.82 51.87 19.59 4.86 52.54 19.36 3.71 50.40 19.14 2.82 50.31 17.91 3 0 6.15-999 ?-999 ?-999 ? S2 BME A 601s mHIS~A 67 2.76 52.40 20.22 1.97 51.80 20.31 3.90 53.89 21.78 4.61 54.91 21.82 2.81 53.77 20.72 1.45 54.17 21.30 3 0 -5.46-999 ?-999 ?-999 ? MN MN A 605s mGLU~A 68 4.07 52.87 22.62 3.45 52.10 22.46 6.48 52.87 23.03 7.39 53.63 23.44 5.08 52.89 23.68 4.86 51.69 24.59 2 0 8.77-999 ?-999 ?-999 ? MN MN A 605 mASP~A 69 6.66 52.04 22.00 5.89 51.45 21.80 8.29 53.50 20.85 9.43 53.95 21.00 7.94 52.05 21.27 7.88 51.22 19.98 2 0 8.67-999 ?-999 ?-999 ? MN MN A 604 mGLU~A 70 7.32 54.18 20.24 6.46 53.68 20.13 7.83 56.49 20.98 8.77 57.28 20.93 7.54 55.56 19.80 6.33 56.04 19.02 2 0 -6.29-999 ?-999 ?-999 ? MN MN A 605s mGLU~A 71 6.98 56.46 22.00 6.30 55.73 21.95 8.32 57.21 23.95 9.02 58.15 24.37 7.07 57.45 23.10 5.85 57.34 24.01 2 0 7.98-999 ?-999 ?-999 ? MN MN A 605 mGLU~A 72 8.59 55.95 24.27 8.02 55.28 23.81 11.02 55.63 24.55 12.05 55.96 25.19 9.66 55.65 25.22 9.39 54.29 25.88 2 0 11.37-999 ?-999 ?-999 ? MN MN A 605 mASN~A 73 11.08 55.13 23.32 10.20 54.98 22.87 12.71 55.59 21.46 13.76 56.20 21.36 12.41 54.83 22.72 12.56 53.31 22.50 2 0 11.97-999 ?-999 ?-999 ? MN MN A 605 mPHE~A 74 11.80 55.54 20.48 10.91 55.14 20.69 12.18 57.62 19.24 13.14 58.26 18.79 12.19 56.08 19.19 11.28 55.60 18.02 3 0 10.11-999 ?-999 ?-999 ? MN MN A 604 mPHE~A 75 11.09 58.25 19.67 10.35 57.67 20.03 12.21 60.33 20.40 12.84 61.23 19.91 11.06 59.71 19.60 9.71 60.32 20.08 3 0 9.43-999 ?-999 ?-999 ? MN MN A 605 mPRO~A 76 12.45 59.86 21.66 11.88 59.10 21.99 14.89 60.38 21.71 15.72 61.29 21.75 13.55 60.52 22.42 13.51 59.87 23.80 3 0 12.93-999 ?-999 ?-999 ? MN MN A 605 mLEU~A 77 15.14 59.24 21.10 14.42 58.55 21.15 16.47 59.93 19.17 17.49 60.56 18.86 16.41 59.06 20.40 16.62 57.57 20.05 3 0 14.58-999 ?-999 ?-999 ? MN MN A 605 mLEU~A 78 15.36 59.94 18.41 14.63 59.31 18.66 15.69 62.30 17.68 16.45 62.97 17.01 15.30 60.89 17.29 13.91 60.88 16.66 3 0 13.37-999 ?-999 ?-999 ? MN MN A 605 mLEU~A 79 15.10 62.79 18.76 14.50 62.15 19.23 16.80 64.42 19.62 17.25 65.56 19.57 15.37 64.16 19.19 14.41 64.63 20.29 3 0 14.27-999 ?-999 ?-999 ? C1 GOL B 603 mGLN~A 80 17.54 63.38 20.02 17.05 62.51 20.09 19.71 63.94 19.08 20.68 64.67 19.17 18.97 63.59 20.33 19.59 62.33 20.94 2 0 17.93-999 ?-999 ?-999 ? C1 GOL B 603 mTYR~A 81 19.27 63.43 17.92 18.40 62.94 17.99 19.36 64.56 15.71 19.96 64.97 14.71 20.01 63.59 16.69 20.23 62.21 16.04 3 0 17.96-999 ?-999 ?-999 ? O2 GOL B 603 mALA~A 82 18.13 64.92 16.02 17.82 64.55 16.90 16.35 66.63 15.97 15.12 66.43 15.97 17.31 65.77 15.13 16.53 64.91 14.16 2 0 14.34-999 ?-999 ?-999 ? O2 GOL B 603 mPRO.A 83 16.90 67.56 16.76 17.88 67.69 16.66 15.01 69.16 16.98 14.02 69.58 17.62 16.06 68.31 17.69 17.05 69.19 18.47 3 0 13.10-999 ?-999 ?-999 ? C1 GOL B 603 mGLN.A 84 15.23 69.39 15.68 16.09 69.02 15.32 12.89 69.43 14.79 11.86 70.05 14.41 14.25 70.16 14.90 14.80 70.45 13.49 2 0 10.42-999 ?-999 ?-999 ? O2 GOL B 603 mALA~A 85 12.88 68.13 15.12 13.78 67.75 15.35 10.81 67.60 16.45 9.76 67.01 16.61 11.62 67.36 15.14 11.92 65.86 14.96 2 0 8.71-999 ?-999 ?-999 ? O2 GOL B 603 mGLN~A 86 11.26 68.46 17.35 12.06 69.00 17.05 9.09 68.88 18.55 8.28 68.25 19.26 10.60 68.58 18.67 11.29 69.66 19.52 2 0 8.46-999 ?-999 ?-999 ? C1 GOL B 603 mGLU~A 87 8.71 69.92 17.77 9.41 70.38 17.24 6.46 69.18 17.08 5.33 68.92 17.48 7.29 70.26 17.77 7.01 71.67 17.24 2 0 5.00-999 ?-999 ?-999 ? C1 GOL B 603 mSER~A 88 7.04 68.52 16.09 7.95 68.83 15.83 6.15 66.26 16.45 5.04 65.67 16.54 6.33 67.41 15.47 7.08 66.90 14.23 2 0 4.32-999 ?-999 ?-999 ? C3 GOL B 603 mVAL~A 89 7.22 65.93 17.18 8.07 66.43 16.98 5.99 65.28 19.21 5.12 64.48 19.58 7.06 64.88 18.21 8.40 64.56 18.93 3 0 7.66-999 ?-999 ?-999 ? C3 GOL B 603 mASP~A 90 6.05 66.52 19.65 6.77 67.09 19.25 3.63 66.79 20.15 2.73 66.39 20.89 5.06 66.94 20.68 5.32 68.36 21.17 2 0 7.44-999 ?-999 ?-999 ? C1 GOL B 603 mGLU~A 91 3.43 67.10 18.88 4.25 67.39 18.39 1.68 65.53 18.14 0.54 65.17 18.39 2.07 66.99 18.31 2.02 67.74 16.97 2 0 5.57-999 ?-999 ?-999 ? C1 GOL B 603 mLEU~A 92 2.63 64.68 17.73 3.51 65.09 17.50 1.93 62.66 19.00 1.05 61.78 19.08 2.31 63.26 17.64 3.47 62.47 17.02 3 0 5.99-999 ?-999 ?-999 ? MN MN A 605 mLEU~A 93 2.62 63.10 20.07 3.36 63.74 19.87 0.84 63.11 21.77 0.08 62.36 22.37 2.24 62.62 21.42 3.29 63.12 22.43 3 0 7.14-999 ?-999 ?-999 ? MN MN A 605 mARG~A 94 0.50 64.38 21.48 1.24 64.95 21.13 -1.87 63.94 20.91 -2.90 63.51 21.42 -0.90 64.82 21.70 -1.16 66.28 21.25 2 0 9.63-999 ?-999 ?-999 ? MN MN A 605 mGLN~A 95 -1.50 63.64 19.68 -0.62 64.03 19.41 -2.57 61.38 19.35 -3.63 60.80 19.14 -2.36 62.81 18.83 -1.81 62.80 17.42 2 0 7.59-999 ?-999 ?-999 ? MN MN A 605 mHIS~A 96 -1.58 60.81 20.06 -0.75 61.35 20.19 -2.95 59.42 21.53 -3.68 58.43 21.55 -1.76 59.45 20.57 -0.50 58.95 21.29 3 0 -6.14-999 ?-999 ?-999 ? MN MN A 605s mILE~A 97 -3.19 60.50 22.25 -2.54 61.24 22.11 -5.63 60.48 22.31 -6.56 59.74 22.65 -4.34 60.53 23.16 -4.33 61.79 24.03 3 0 9.94-999 ?-999 ?-999 ? MN MN A 605 mGLY~A 98 -5.66 61.25 21.21 -4.85 61.82 21.07 -6.99 59.88 19.67 -8.13 59.41 19.49 -6.79 61.25 20.29-999.99-999.99-999.99 1 0 10.67-999 ?-999 ?-999 ? MN MN A 605 mLEU~A 99 -5.89 59.23 19.29 -5.04 59.73 19.41 -6.64 56.90 19.73 -7.50 56.13 19.36 -6.01 57.88 18.74 -4.65 57.36 18.32 3 0 8.26-999 ?-999 ?-999 ? CL CL A 608 mHIS~A 100 -6.27 57.01 21.00 -5.59 57.72 21.18 -8.31 56.44 22.17 -9.12 55.49 22.24 -6.84 56.15 22.03 -6.07 56.33 23.33 3 0 10.33-999 ?-999 ?-999 ? CL CL A 608 mASP~A 101 -8.69 57.71 22.18 -7.95 58.37 22.06 -10.93 57.62 21.14 -12.05 57.15 21.30 -10.11 58.06 22.35 -10.28 59.57 22.50 2 0 13.45-999 ?-999 ?-999 ? CL CL A 608 mASN~A 102 -10.36 57.76 19.93 -9.45 58.16 19.92 -11.29 55.83 18.77 -12.36 55.33 18.36 -11.09 57.34 18.73 -10.29 57.70 17.47 2 0 12.84-999 ?-999 ?-999 ? CL CL A 608 mTRP~A 103 -10.26 55.10 19.22 -9.45 55.62 19.51 -11.43 53.26 20.33 -12.21 52.35 20.09 -10.34 53.66 19.28 -8.97 53.02 19.62 3 0 12.26-999 ?-999 ?-999 ? CL CL A 608 mALA~A 104 -11.46 53.92 21.47 -10.73 54.60 21.59 -13.91 53.74 21.86 -14.81 52.91 22.16 -12.51 53.62 22.46 -12.36 54.50 23.69 2 0 15.45-999 ?-999 ?-999 ? CL CL A 608 mALA~A 105 -14.11 54.75 21.04 -13.33 55.37 20.92 -15.69 53.75 19.39 -16.85 53.24 19.32 -15.38 54.89 20.37 -15.49 56.26 19.70 2 0 17.28-999 ?-999 ?-999 ? CL CL A 608 mVAL~A 106 -14.69 53.34 18.62 -13.82 53.81 18.76 -15.22 50.98 18.47 -16.13 50.22 18.13 -14.92 52.25 17.67 -13.72 52.03 16.71 3 0 16.57-999 ?-999 ?-999 ? CL CL A 608 mSER~A 107 -14.45 50.77 19.54 -13.78 51.49 19.70 -15.98 49.51 20.97 -16.58 48.39 21.05 -14.58 49.59 20.39 -13.56 49.65 21.52 2 0 17.51-999 ?-999 ?-999 ? CL CL A 608 mALA~A 108 -16.55 50.66 21.32 -15.99 51.47 21.17 -18.96 50.24 20.81 -19.91 49.51 21.11 -17.92 50.65 21.89 -18.27 51.97 22.49 2 0 20.69-999 ?-999 ?-999 ? CL CL A 608 mGLU~A 109 -18.77 50.69 19.56 -18.01 51.34 19.46 -19.49 48.74 18.19 -20.49 48.06 17.88 -19.64 50.24 18.44 -19.25 50.97 17.15 2 0 21.68-999 ?-999 ?-999 ? CL CL A 608 mPHE~A 110 -18.25 48.24 18.23 -17.52 48.91 18.37 -18.75 45.97 19.14 -19.41 44.97 18.80 -18.01 46.80 18.08 -16.53 46.47 18.15 3 0 20.49-999 ?-999 ?-999 ? C1 BME A 601 mALA~A 111 -18.68 46.40 20.40 -18.09 47.20 20.51 -20.94 45.74 21.22 -21.65 44.77 21.51 -19.42 45.71 21.50 -19.08 46.37 22.86 2 0 22.14-999 ?-999 ?-999 ? C1 BME A 601 mLYS~A 112 -21.45 46.86 20.72 -20.78 47.59 20.57 -23.26 45.96 19.32 -24.28 45.29 19.40 -22.90 46.94 20.43 -23.33 48.35 20.05 2 0 25.52-999 ?-999 ?-999 ? C1 BME A 601 mLEU~A 113 -22.44 45.88 18.27 -21.68 46.52 18.28 -22.65 43.46 17.74 -23.50 42.62 17.34 -22.67 44.90 17.21 -21.63 45.06 16.08 3 0 24.94-999 ?-999 ?-999 ? C1 BME A 601 mGLU~A 114 -21.73 43.17 18.65 -21.17 43.96 18.92 -22.79 41.46 20.02 -23.27 40.31 19.97 -21.58 41.82 19.19 -20.30 41.73 20.00 2 0 23.98-999 ?-999 ?-999 ? C1 BME A 601 mALA~A 115 -23.34 42.46 20.72 -22.88 43.34 20.60 -25.82 42.21 20.79 -26.82 41.64 21.25 -24.52 42.26 21.58 -24.59 43.36 22.60 2 0 27.13-999 ?-999 ?-999 ? C1 BME A 601 mASP~A 116 -25.82 42.81 19.60 -24.93 43.11 19.28 -26.73 43.10 17.42 -26.37 44.18 16.97 -27.07 42.99 18.87 -27.84 44.25 19.33 2 0 29.36-999 ?-999 ?-999 ? C1 BME A 601 mASN.A 117 -26.78 41.97 16.69 -27.15 41.18 17.17 -27.25 42.75 14.38 -26.93 42.89 13.21 -26.33 41.95 15.31 -26.22 40.51 14.77 2 0 28.72-999 ?-999 ?-999 ? C1 BME A 601 mALA.A 118 -28.37 43.26 14.88 -28.55 43.00 15.83 -28.90 45.58 14.25 -29.53 46.43 13.65 -29.25 44.12 14.08 -30.74 43.87 14.44 2 0 31.68-999 ?-999 ?-999 ? C1 BME A 601 mTYR.A 119 -27.91 45.89 15.10 -27.46 45.09 15.50 -26.92 47.93 14.17 -26.07 47.33 13.51 -27.54 47.26 15.41 -26.50 47.27 16.57 3 0 29.89-999 ?-999 ?-999 ? CL CL A 608 mVAL.A 120 -27.35 49.17 13.88 -28.13 49.48 14.42 -25.58 50.80 13.53 -25.87 51.73 14.31 -26.70 49.97 12.85 -27.70 50.88 12.15 3 0 28.57-999 ?-999 ?-999 ? CL CL A 608 mPRO.A 121 -24.31 50.49 13.19 -24.19 49.82 12.47 -23.03 52.61 13.43 -23.44 52.98 12.30 -23.21 51.17 13.90 -22.00 50.30 13.56 3 0 24.85-999 ?-999 ?-999 ? CL CL A 608 mASP~A 122 -22.45 53.42 14.31 -22.19 52.96 15.16 -21.04 54.98 13.08 -19.87 54.88 13.48 -22.20 54.83 14.05 -21.79 55.48 15.36 2 0 23.47-999 ?-999 ?-999 ? CL CL A 608 mGLU~A 123 -21.37 55.24 11.82 -22.35 55.37 11.66 -19.36 56.44 11.08 -18.20 56.35 10.69 -20.37 55.33 10.77 -21.01 55.67 9.42 2 0 22.12-999 ?-999 ?-999 ? CL CL A 608 mGLU~A 124 -19.82 57.47 11.77 -20.79 57.41 12.03 -17.78 58.13 13.02 -16.65 58.63 12.93 -18.90 58.59 12.10 -19.64 59.82 12.67 2 0 19.07-999 ?-999 ?-999 ? MN MN B 606 mALA~A 125 -18.06 57.17 13.88 -19.00 56.85 13.89 -15.90 55.97 13.91 -14.69 56.11 14.15 -16.97 56.66 14.75 -17.54 55.68 15.76 2 0 18.25-999 ?-999 ?-999 ? CL CL A 608 mPHE~A 126 -16.34 55.16 12.95 -17.34 55.05 12.92 -14.63 55.53 11.19 -13.37 55.42 11.09 -15.42 54.51 12.03 -16.20 53.55 11.09 3 0 17.03-999 ?-999 ?-999 ? CL CL A 608 mLYS~A 127 -15.32 56.51 10.61 -16.30 56.52 10.80 -13.62 58.32 10.55 -12.53 58.62 10.03 -14.62 57.47 9.74 -15.66 58.38 9.14 2 0 17.01-999 ?-999 ?-999 ? CL CL A 608 mARG~A 128 -14.02 58.74 11.75 -14.94 58.47 12.01 -11.87 58.74 12.91 -10.76 59.27 12.90 -13.14 59.54 12.58 -13.86 59.93 13.86 2 0 15.24-999 ?-999 ?-999 ? CL CL A 608 mPHE~A 129 -12.03 57.46 13.24 -12.99 57.16 13.24 -9.90 56.48 12.40 -8.67 56.67 12.56 -10.88 56.60 13.58 -11.43 55.22 13.98 3 0 12.32-999 ?-999 ?-999 ? CL CL A 608 mVAL~A 130 -10.44 56.15 11.22 -11.43 56.00 11.25 -8.90 57.31 9.71 -7.68 57.30 9.50 -9.61 56.01 10.01 -10.52 55.56 8.83 3 0 12.20-999 ?-999 ?-999 ? CL CL A 608 mALA~A 131 -9.65 58.40 9.79 -10.59 58.29 10.10 -7.96 60.06 10.42 -6.95 60.64 10.05 -9.04 59.66 9.42 -10.10 60.80 9.30 2 0 12.71-999 ?-999 ?-999 ? CL CL A 608 mGLY~A 132 -8.17 59.76 11.70 -9.03 59.29 11.89 -5.84 59.45 12.42 -4.78 60.06 12.55 -7.17 60.13 12.71-999.99-999.99-999.99 1 0 10.05-999 ?-999 ?-999 ? CL CL A 608 mTYR~A 133 -5.90 58.17 12.02 -6.81 57.77 11.98 -4.07 58.00 10.39 -2.85 58.14 10.30 -4.67 57.48 11.68 -4.83 55.94 11.62 3 0 7.37-999 ?-999 ?-999 ? CL CL A 608 mASP~A 134 -4.91 58.36 9.41 -5.89 58.22 9.59 -3.56 60.17 8.48 -2.44 60.37 7.94 -4.37 58.91 8.18 -5.53 59.28 7.24 2 0 9.92-999 ?-999 ?-999 ? CL CL A 608 mVAL~A 135 -4.16 61.06 9.27 -5.07 60.79 9.59 -2.19 62.03 10.37 -1.14 62.63 10.09 -3.49 62.32 9.63 -4.41 63.20 10.50 3 0 9.17-999 ?-999 ?-999 ? O3 GOL B 603 mHIS~A 136 -2.27 61.10 11.33 -3.14 60.63 11.40 0.04 60.23 11.40 1.20 60.68 11.54 -1.13 60.83 12.19 -1.60 59.88 13.29 3 0 6.65-999 ?-999 ?-999 ? MN MN A 605s mLEU~A 137 -0.26 59.20 10.61 -1.23 58.95 10.59 1.47 59.47 8.88 2.67 59.33 8.63 0.80 58.54 9.86 0.29 57.26 9.17 3 0 6.42-999 ?-999 ?-999 ? MN MN A 604 mALA~A 138 0.70 60.43 8.31 -0.25 60.46 8.60 2.34 62.24 7.97 3.30 62.67 7.35 1.31 61.33 7.33 0.25 62.15 6.66 2 0 8.42-999 ?-999 ?-999 ? O3 GOL B 603 mILE~A 139 2.09 62.59 9.23 1.22 62.24 9.57 4.20 62.60 10.51 5.37 63.08 10.52 3.04 63.41 10.01 2.31 64.11 11.18 3 0 -5.21-999 ?-999 ?-999 ? O3 GOL B 603s mGLU~A 140 3.90 61.38 10.95 2.95 61.10 10.79 5.92 59.89 10.72 7.10 59.77 11.10 4.89 60.55 11.62 4.18 59.46 12.43 2 0 -6.42-999 ?-999 ?-999 ? MN MN A 605s mGLU~A 141 5.49 59.32 9.60 4.52 59.45 9.41 7.65 59.38 8.31 8.77 58.84 8.23 6.43 58.55 8.77 5.64 57.86 7.63 2 0 7.50-999 ?-999 ?-999 ? MN MN A 604 mPRO~A 142 7.45 60.66 7.96 6.50 60.96 7.92 9.69 61.48 8.77 10.89 61.60 8.48 8.66 61.50 7.68 8.07 62.89 7.47 3 0 9.66-999 ?-999 ?-999 ? O3 GOL B 603 mLEU~A 143 9.24 61.38 10.01 8.25 61.34 10.11 10.94 60.02 11.16 12.06 59.95 11.68 10.20 61.35 11.12 9.48 61.60 12.46 3 0 10.02-999 ?-999 ?-999 ? O3 GOL B 603 mPHE~A 144 10.30 58.96 10.68 9.35 59.12 10.41 12.15 57.84 9.59 13.28 57.35 9.79 10.99 57.66 10.57 10.05 56.55 10.10 3 0 9.09-999 ?-999 ?-999 ? MN MN A 604 mASP~A 145 11.89 58.54 8.48 10.95 58.87 8.41 14.05 59.65 8.08 15.24 59.38 7.87 12.92 58.78 7.48 12.32 59.45 6.26 2 0 12.54-999 ?-999 ?-999 ? MN MN A 604 mMETA 146 13.67 60.68 8.84 12.68 60.86 8.84 15.49 60.58 10.46 16.74 60.74 10.54 14.62 61.48 9.60 13.84 62.44 10.48 2 0 13.57-999 ?-999 ?-999 ? O3 GOL B 603 mGLY~A 147 14.82 59.65 11.15 13.83 59.63 11.04 16.57 57.87 11.26 17.70 57.65 11.74 15.60 58.74 12.01-999.99-999.99-999.99 1 0 13.13-999 ?-999 ?-999 ? MN MN A 604 mASN~A 148 16.18 57.35 10.09 15.23 57.52 9.82 18.32 57.40 8.90 19.47 56.90 8.84 17.11 56.58 9.30 16.41 56.02 8.06 2 0 14.87-999 ?-999 ?-999 ? MN MN A 604 mTHR~A 149 18.09 58.69 8.67 17.16 58.99 8.86 20.10 59.97 9.31 21.33 59.94 9.14 19.17 59.55 8.18 18.63 60.81 7.51 2 0 17.72-999 ?-999 ?-999 ? MN MN A 604 mPHE~A 150 19.51 60.35 10.45 18.53 60.15 10.54 20.73 60.15 12.65 21.71 60.51 13.32 20.31 61.00 11.47 19.57 62.18 12.06 3 0 18.33-999 ?-999 ?-999 ? MN MN A 604 mILE~A 151 20.02 59.05 12.94 19.28 58.83 12.31 21.47 57.27 13.86 21.36 56.51 12.91 20.38 58.29 14.15 19.13 57.58 14.74 3 0 17.42-999 ?-999 ?-999 ? MN MN A 604 mPRO~A 152 22.55 57.26 14.68 22.58 57.93 15.41 23.01 54.83 14.45 22.16 54.48 15.29 23.58 56.26 14.43 24.53 56.45 15.62 3 0 20.33-999 ?-999 ?-999 ? MN MN A 604 mLYS~A 153 23.51 53.98 13.56 24.21 54.38 12.97 23.08 51.88 14.81 22.13 51.18 15.15 23.06 52.60 13.46 23.92 51.83 12.46 2 0 19.92-999 ?-999 ?-999 ? MN MN A 604 mGLU~A 154 24.16 52.09 15.60 24.81 52.77 15.27 23.31 51.76 17.91 22.87 50.97 18.76 24.31 51.33 16.84 25.72 51.51 17.39 2 0 21.44-999 ?-999 ?-999 ? MN MN A 604 mLYS~A 155 22.90 53.03 17.81 23.35 53.56 17.09 20.50 52.91 18.38 19.71 52.64 19.30 21.85 53.55 18.73 21.77 55.06 18.61 2 0 19.08-999 ?-999 ?-999 ? MN MN A 604 mLEU~A 156 20.24 52.69 17.08 20.94 53.02 16.46 19.01 50.54 17.10 18.03 50.05 17.66 18.99 52.00 16.66 18.80 52.13 15.15 3 0 16.10-999 ?-999 ?-999 ? MN MN A 604 mTHR~A 157 20.16 49.86 16.94 20.90 50.36 16.49 19.92 48.43 18.88 19.13 47.59 19.33 20.27 48.49 17.40 21.66 47.93 17.09 2 0 17.88-999 ?-999 ?-999 ? C2 BME A 601 mGLU~A 158 20.42 49.42 19.64 20.98 50.08 19.15 18.63 49.64 21.41 18.09 48.88 22.22 20.14 49.48 21.08 21.00 50.59 21.68 2 0 18.20-999 ?-999 ?-999 ? O1 BME A 601 mILE~A 159 17.91 50.60 20.78 18.41 51.22 20.18 15.68 49.42 20.51 14.65 49.08 21.08 16.47 50.62 21.06 15.76 51.95 20.64 3 0 15.31-999 ?-999 ?-999 ? MN MN A 604 mGLY~A 160 16.17 48.82 19.43 16.94 49.30 19.01 15.56 46.46 20.00 14.53 45.76 20.12 15.62 47.56 18.93-999.99-999.99-999.99 1 0 13.13-999 ?-999 ?-999 ? O1 BME A 601 mGLU~A 161 16.63 46.30 20.79 17.40 46.91 20.59 15.58 45.61 22.91 14.87 44.73 23.42 16.62 45.28 21.86 17.97 45.18 22.57 2 0 14.01-999 ?-999 ?-999 ? O1 BME A 601 mILE~A 162 15.45 46.90 23.28 16.09 47.55 22.87 12.95 46.93 23.72 12.08 46.42 24.44 14.38 47.22 24.24 14.47 48.70 24.75 3 0 13.15-999 ?-999 ?-999 ? O1 BME A 601 mMETA 163 12.70 47.31 22.47 13.45 47.77 22.00 11.03 45.54 21.81 9.87 45.15 22.07 11.40 47.04 21.86 11.34 47.69 20.49 2 0 9.59-999 ?-999 ?-999 ? O1 BME A 601 mALA~A 164 12.02 44.72 21.45 12.87 45.19 21.21 11.35 42.71 22.81 10.42 41.90 22.87 11.84 43.25 21.44 13.14 42.59 21.00 2 0 9.18-999 ?-999 ?-999 ? O1 BME A 601 mALA~A 165 11.95 43.22 23.89 12.67 43.88 23.65 10.17 43.21 25.74 9.49 42.46 26.47 11.59 42.83 25.29 12.62 43.38 26.27 2 0 10.84-999 ?-999 ?-999 ? O1 BME A 601 mARG~A 166 9.70 44.37 25.28 10.38 44.90 24.78 7.24 43.78 25.11 6.16 43.74 25.74 8.33 44.81 25.49 8.13 46.08 24.66 2 0 8.78-999 ?-999 ?-999 ? O1 BME A 601 mARG~A 167 7.53 42.98 24.09 8.44 43.13 23.70 6.50 40.72 24.45 5.53 39.93 24.34 6.59 41.97 23.58 6.95 41.56 22.16 2 0 -6.30-999 ?-999 ?-999 ? O1 BME A 601s mARG.A 168 7.48 40.54 25.33 8.16 41.28 25.32 6.77 39.59 27.51 6.23 38.66 28.11 7.53 39.35 26.21 9.00 39.01 26.48 2 0 9.77-999 ?-999 ?-999 ? O1 BME A 601 mLYS.A 169 6.78 40.85 27.96 7.45 41.40 27.47 6.65 42.49 29.84 7.36 43.30 29.23 5.93 41.39 29.05 5.24 40.34 29.95 2 0 11.07-999 ?-999 ?-999 ? O1 BME A 601 mALA.B 12 -14.58 88.86 -4.47 -14.40 89.18 -3.54 -13.95 87.18 -6.20 -14.26 86.42 -7.13 -14.85 88.36 -5.85 -14.69 89.48 -6.87 2 0 14.21-999 ?-999 ?-999 ? O1 BME B 602 mGLU~B 13 -12.88 87.00 -5.42 -12.75 87.71 -4.73 -11.99 85.11 -4.25 -11.07 85.29 -3.43 -11.99 85.87 -5.59 -10.59 86.34 -6.02 2 0 13.40-999 ?-999 ?-999 ? S2 BME B 602 mPRO~B 14 -13.03 84.28 -4.00 -13.65 84.08 -4.76 -12.01 82.87 -2.21 -11.69 82.84 -1.02 -13.17 83.76 -2.63 -14.45 82.94 -2.67 3 0 11.21-999 ?-999 ?-999 ? S2 BME B 602 mILE~B 15 -11.43 82.11 -3.13 -11.82 82.16 -4.05 -9.09 82.16 -2.38 -8.34 81.85 -1.46 -10.29 81.28 -2.72 -9.96 80.21 -3.74 3 0 10.13-999 ?-999 ?-999 ? MN MN B 607 mGLU~B 16 -8.94 83.29 -3.07 -9.57 83.39 -3.84 -8.18 84.80 -1.30 -7.23 84.96 -0.50 -7.91 84.27 -2.70 -7.84 85.43 -3.72 2 0 10.70-999 ?-999 ?-999 ? S2 BME B 602 mMETB 17 -9.46 85.07 -1.00 -10.06 84.94 -1.79 -9.47 84.48 1.39 -8.90 84.83 2.43 -9.95 85.51 0.33 -11.52 85.62 0.38 2 0 7.35-999 ?-999 ?-999 ? S2 BME B 602 mLEU~B 18 -9.76 83.22 1.11 -10.19 83.07 0.22 -7.97 82.11 2.35 -7.55 82.04 3.51 -9.47 82.18 2.08 -9.98 80.83 1.62 3 0 6.39-999 ?-999 ?-999 ? MN MN B 607 mTYR~B 19 -7.16 82.14 1.28 -7.62 82.12 0.39 -5.27 83.43 2.22 -4.34 83.36 3.03 -5.72 82.18 1.46 -5.03 82.17 0.11 3 0 7.55-999 ?-999 ?-999 ? MN MN B 607 mALA~B 20 -5.92 84.57 1.99 -6.66 84.50 1.32 -5.69 85.64 4.21 -4.82 86.02 5.04 -5.51 85.82 2.70 -6.35 87.03 2.21 2 0 6.43-999 ?-999 ?-999 ? S2 BME B 602 mCYH~B 21 -6.82 85.05 4.57 -7.46 84.85 3.82 -6.04 83.81 6.53 -5.62 83.96 7.67 -7.07 84.75 5.98 -8.48 84.21 6.23 2 0 -3.62-999 ?-999 ?-999 ? S2 BME B 602s mHIS~B 22 -5.65 82.77 5.77 -6.16 82.64 4.92 -3.26 82.67 6.45 -2.50 82.32 7.33 -4.55 81.92 6.24 -4.30 80.78 5.26 3 0 -6.04-999 ?-999 ?-999 ? MN MN B 607s mGLY~B 23 -2.97 83.68 5.63 -3.62 83.79 4.88 -1.86 85.16 7.24 -0.86 85.21 7.97 -1.78 84.52 5.86-999.99-999.99-999.99 1 0 8.34-999 ?-999 ?-999 ? S2 BME B 602 mLYS~B 24 -3.05 85.60 7.62 -3.78 85.48 6.95 -3.07 85.17 10.03 -2.39 85.40 11.05 -3.23 86.22 8.94 -4.58 86.91 9.08 2 0 -6.56-999 ?-999 ?-999 ? S2 BME B 602s mVAL~B 25 -3.65 83.99 9.80 -4.17 83.93 8.95 -2.03 82.55 10.98 -1.57 82.36 12.13 -3.49 82.90 10.78 -4.27 81.63 10.34 3 0 7.93-999 ?-999 ?-999 ? S2 BME B 602 mARG~B 26 -1.28 82.45 9.89 -1.73 82.63 9.02 0.90 83.16 10.77 1.76 82.83 11.61 0.11 82.09 10.03 0.75 81.79 8.67 2 0 10.50-999 ?-999 ?-999 ? CL CL B 609 mARG~B 27 0.61 84.43 10.48 -0.09 84.58 9.78 1.02 85.47 12.68 1.94 85.55 13.52 1.33 85.49 11.18 1.09 86.87 10.55 2 0 11.61-999 ?-999 ?-999 ? S2 BME B 602 mPHE~B 28 -0.25 85.36 13.03 -0.91 85.30 12.28 -0.07 84.08 15.15 0.42 84.13 16.26 -0.59 85.33 14.45 -2.08 85.46 14.61 3 0 11.45-999 ?-999 ?-999 ? S2 BME B 602 mCYH~B 29 -0.11 82.93 14.47 -0.57 82.99 13.58 1.99 81.89 15.29 2.54 81.40 16.28 0.50 81.71 15.06 0.23 80.51 14.17 2 0 10.08-999 ?-999 ?-999 ? O1 GOL B 603 mGLY~B 30 2.66 82.58 14.36 2.12 82.89 13.58 4.35 83.66 15.74 5.38 83.49 16.43 4.09 82.83 14.51-999.99-999.99-999.99 1 0 10.80-999 ?-999 ?-999 ? O1 GOL B 603 mGLN~B 31 3.43 84.60 16.01 2.68 84.66 15.34 3.31 84.62 18.44 4.05 84.74 19.44 3.57 85.44 17.20 2.62 86.61 17.10 2 0 13.68-999 ?-999 ?-999 ? O1 GOL B 603 mVAL~B 32 2.27 83.78 18.43 1.73 83.81 17.59 3.15 82.01 19.90 3.44 81.79 21.09 1.98 82.91 19.59 0.72 82.07 19.36 3 0 12.11-999 ?-999 ?-999 ? O1 GOL B 603 mALA~B 33 3.82 81.51 18.85 3.47 81.79 17.95 6.15 81.30 19.73 7.00 80.59 20.28 4.97 80.61 19.03 5.41 80.03 17.69 2 0 9.87-999 ?-999 ?-999 ? O1 GOL B 603 mMETB 34 6.18 82.63 19.67 5.37 83.01 19.21 6.96 83.98 21.61 7.86 84.49 22.31 7.26 83.48 20.20 7.42 84.74 19.32 2 0 13.41-999 ?-999 ?-999 ? O1 GOL B 603 mLEU~B 35 5.71 83.90 22.01 5.12 83.33 21.44 5.95 84.16 24.53 6.40 85.00 25.33 5.26 84.59 23.21 3.73 84.49 23.32 3 0 15.45-999 ?-999 ?-999 ? O1 GOL B 603 mSER~B 36 6.00 82.85 24.76 5.62 82.27 24.04 7.99 82.89 26.18 8.32 83.43 27.26 6.57 82.37 26.01 6.50 80.85 26.12 2 0 15.88-999 ?-999 ?-999 ? O1 GOL B 603 mASP~B 37 8.82 82.77 25.14 8.44 82.38 24.30 10.30 84.71 25.40 11.13 85.24 26.16 10.19 83.21 25.31 11.04 82.75 24.13 2 0 17.05-999 ?-999 ?-999 ? O1 GOL B 603 mTYR~B 38 9.49 85.42 24.62 8.89 84.88 24.02 9.14 87.41 26.09 9.79 88.31 26.65 9.51 86.89 24.69 8.64 87.51 23.54 3 0 19.09-999 ?-999 ?-999 ? O1 GOL B 603 mILE~B 39 8.07 86.85 26.66 7.59 86.17 26.09 8.72 86.88 29.05 8.98 87.67 29.94 7.67 87.23 28.01 6.32 86.58 28.36 3 0 20.84-999 ?-999 ?-999 ? O1 GOL B 603 mALA~B 40 9.34 85.71 28.91 9.03 85.13 28.16 11.53 86.44 29.79 12.08 86.87 30.82 10.41 85.38 29.86 10.98 84.00 29.54 2 0 21.61-999 ?-999 ?-999 ? O1 GOL B 603 mGLU~B 41 11.92 86.78 28.57 11.40 86.37 27.83 12.75 89.14 28.76 13.58 89.80 29.39 13.05 87.70 28.41 13.62 87.60 27.00 2 0 23.15-999 ?-999 ?-999 ? O1 GOL B 603 mASN~B 42 11.55 89.61 28.41 10.92 88.91 28.07 10.09 91.37 29.49 9.83 92.56 29.71 11.18 91.01 28.51 10.75 91.50 27.13 2 0 24.91-999 ?-999 ?-999 ? O1 GOL B 603 mGLY~B 43 9.41 90.37 30.05 9.79 89.46 29.90 6.97 90.74 29.88 7.08 90.82 28.59 8.19 90.64 30.80-999.99-999.99-999.99 1 0 25.26-999 ?-999 ?-999 ? O1 GOL B 603 mCYH.B 44 5.82 90.73 30.53 5.87 90.53 31.51 4.47 92.52 29.69 3.77 93.15 30.47 4.59 91.00 29.83 3.41 90.42 30.59 2 0 24.46-999 ?-999 ?-999 ? O1 GOL B 603 mASN~B 45 5.21 93.07 28.72 5.70 92.40 28.17 4.22 95.01 27.55 3.32 94.22 27.19 5.30 94.53 28.50 6.71 94.93 28.03 2 0 26.17-999 ?-999 ?-999 ? C1 BME B 602 mGLN~B 46 4.25 96.29 27.17 5.05 96.81 27.49 3.14 96.23 24.97 2.05 96.13 24.34 3.16 96.85 26.34 3.25 98.37 26.19 2 0 23.84-999 ?-999 ?-999 ? C1 BME B 602 mILE~B 47 4.31 95.87 24.47 5.10 96.12 25.03 3.61 93.84 23.28 2.81 93.50 22.40 4.38 95.17 23.19 5.83 94.95 22.73 3 0 21.81-999 ?-999 ?-999 ? C1 BME B 602 mVAL~B 48 3.85 93.08 24.33 4.58 93.42 24.93 1.55 92.12 24.62 0.75 91.45 23.94 3.07 91.84 24.55 3.54 91.06 25.80 3 0 21.31-999 ?-999 ?-999 ? C1 BME B 602 mLEU~B 49 1.14 93.13 25.38 1.87 93.67 25.80 -0.93 93.79 24.25 -2.04 93.38 23.93 -0.28 93.37 25.56 -0.48 94.38 26.69 3 0 20.49-999 ?-999 ?-999 ? C1 BME B 602 mGLN~B 50 -0.21 94.58 23.46 0.68 94.85 23.83 -0.84 93.80 21.20 -1.82 93.65 20.44 -0.75 94.99 22.15 0.08 96.14 21.56 2 0 17.86-999 ?-999 ?-999 ? C1 BME B 602 mTHR~B 51 0.17 92.92 21.26 0.86 93.13 21.95 -0.93 90.81 20.69 -1.66 90.36 19.80 0.21 91.77 20.35 1.57 91.09 20.50 2 0 16.29-999 ?-999 ?-999 ? C1 BME B 602 mILE~B 52 -1.11 90.51 21.98 -0.51 90.98 22.63 -3.55 90.14 22.10 -4.48 89.39 21.75 -2.16 89.56 22.35 -1.99 88.97 23.77 3 0 16.38-999 ?-999 ?-999 ? C1 BME B 602 mARG~B 53 -3.72 91.46 22.22 -2.92 91.97 22.54 -5.33 91.80 20.42 -6.46 91.49 20.09 -4.99 92.07 21.89 -4.94 93.59 22.16 2 0 14.98-999 ?-999 ?-999 ? C1 BME B 602 mGLN~B 54 -4.34 91.97 19.54 -3.45 92.18 19.92 -4.89 90.36 17.77 -5.79 90.07 16.98 -4.61 91.83 18.13 -3.44 92.37 17.30 2 0 11.75-999 ?-999 ?-999 ? C1 BME B 602 mILE~B 55 -4.11 89.43 18.34 -3.39 89.79 18.93 -5.77 87.64 18.56 -6.49 86.93 17.87 -4.35 88.01 18.10 -3.30 87.18 18.88 3 0 11.68-999 ?-999 ?-999 ? C1 BME B 602 mALA~B 56 -6.17 88.09 19.75 -5.51 88.67 20.22 -8.60 88.30 19.45 -9.62 87.63 19.26 -7.47 87.75 20.30 -7.58 88.24 21.71 2 0 12.59-999 ?-999 ?-999 ? C1 BME B 602 mGLN~B 57 -8.45 89.52 18.93 -7.61 90.00 19.18 -9.69 89.13 16.89 -10.82 88.79 16.51 -9.50 90.07 18.07 -9.11 91.47 17.59 2 0 9.98-999 ?-999 ?-999 ? C1 BME B 602 mTYR~B 58 -8.59 88.68 16.31 -7.74 88.97 16.75 -9.36 86.49 15.49 -10.35 86.08 14.84 -8.68 87.82 15.13 -7.31 87.60 14.50 3 0 -7.34-999 ?-999 ?-999 ? C1 BME B 602s mPHE~B 59 -8.86 85.80 16.53 -8.13 86.23 17.06 -10.79 84.50 17.52 -11.56 83.53 17.42 -9.44 84.49 16.80 -8.41 83.61 17.50 3 0 9.52-999 ?-999 ?-999 ? S2 BME B 602 mASN~B 60 -11.14 85.61 18.18 -10.45 86.34 18.23 -13.55 86.01 17.71 -14.68 85.57 17.87 -12.49 85.68 18.75 -12.53 86.72 19.85 2 0 11.44-999 ?-999 ?-999 ? C1 BME B 602 mVAL~B 61 -13.19 86.77 16.67 -12.21 86.91 16.56 -14.03 86.82 14.33 -14.95 86.18 13.74 -14.21 87.33 15.76 -14.19 88.87 15.76 3 0 8.79-999 ?-999 ?-999 ? C1 BME B 602 mALA~B 62 -12.85 87.10 13.76 -12.20 87.55 14.37 -12.41 85.29 12.06 -12.91 84.79 11.02 -12.56 86.77 12.36 -11.38 87.53 11.88 2 0 5.44-999 ?-999 ?-999 ? C1 BME B 602 mALA~B 63 -11.71 84.57 12.92 -11.38 85.04 13.74 -12.80 82.35 12.51 -13.00 81.56 11.60 -11.48 83.15 12.59 -10.47 82.51 13.58 2 0 6.47-999 ?-999 ?-999 ? S2 BME B 602 mPRO~B 64 -13.72 82.55 13.46 -13.49 83.16 14.22 -15.73 82.16 11.98 -16.35 81.28 11.40 -14.99 81.83 13.27 -15.80 82.21 14.51 3 0 8.57-999 ?-999 ?-999 ? CL CL B 609 mLEU~B 65 -15.60 83.39 11.49 -15.07 84.02 12.06 -15.54 83.02 9.05 -16.19 82.60 8.08 -16.23 83.72 10.21 -16.24 85.22 9.96 3 0 7.74-999 ?-999 ?-999 ? S2 BME B 602 mHIS~B 66 -14.23 82.89 9.15 -13.84 83.34 9.95 -13.91 80.66 8.14 -14.13 80.04 7.07 -13.46 82.14 8.15 -11.98 82.28 8.47 3 0 6.05-999 ?-999 ?-999 ? S2 BME B 602s mHIS~B 67 -14.07 80.08 9.33 -13.89 80.67 10.12 -15.89 78.59 8.85 -16.17 77.58 8.23 -14.49 78.70 9.44 -14.52 78.28 10.91 3 0 -5.42-999 ?-999 ?-999 ? MN MN B 606s mGLU~B 68 -16.76 79.60 9.07 -16.41 80.35 9.63 -18.07 79.62 6.95 -18.83 78.88 6.27 -18.11 79.56 8.51 -19.01 80.65 9.16 2 0 8.77-999 ?-999 ?-999 ? MN MN B 606 mASP~B 69 -17.17 80.44 6.40 -16.64 80.99 7.05 -16.74 79.10 4.45 -17.31 78.66 3.43 -17.00 80.50 4.95 -15.81 81.35 4.53 2 0 8.69-999 ?-999 ?-999 ? MN MN B 607 mGLU~B 70 -15.86 78.37 5.15 -15.50 78.80 5.97 -16.62 76.04 4.84 -16.93 75.32 3.91 -15.49 77.04 4.71 -14.25 76.57 5.47 2 0 -6.37-999 ?-999 ?-999 ? MN MN B 606s mGLU~B 71 -17.26 76.03 6.01 -16.97 76.74 6.64 -19.56 75.27 5.50 -20.15 74.32 4.99 -18.30 75.02 6.29 -18.65 75.05 7.80 2 0 8.06-999 ?-999 ?-999 ? MN MN B 606 mGLU~B 72 -19.95 76.54 5.40 -19.31 77.20 5.79 -21.15 76.95 3.23 -22.14 76.57 2.56 -21.23 76.86 4.76 -21.81 78.15 5.34 2 0 11.41-999 ?-999 ?-999 ? MN MN B 606 mASN~B 73 -20.03 77.43 2.68 -19.27 77.52 3.31 -18.88 77.07 0.50 -19.15 76.43 -0.54 -19.98 77.76 1.25 -19.90 79.31 1.05 2 0 12.04-999 ?-999 ?-999 ? MN MN B 606 mPHE~B 74 -17.63 77.16 0.96 -17.52 77.58 1.86 -16.54 75.10 0.12 -16.50 74.49 -0.97 -16.55 76.62 0.10 -15.17 77.11 0.55 3 0 10.14-999 ?-999 ?-999 ? MN MN B 607 mPHE~B 75 -16.58 74.45 1.31 -16.68 75.00 2.14 -17.63 72.32 0.46 -17.38 71.44 -0.37 -16.46 72.96 1.25 -16.39 72.35 2.65 3 0 9.46-999 ?-999 ?-999 ? MN MN B 606 mPRO~B 76 -18.88 72.76 0.70 -18.98 73.50 1.36 -19.83 72.30 -1.55 -20.12 71.38 -2.34 -19.98 72.10 -0.04 -21.24 72.74 0.53 3 0 12.98-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 77 -19.37 73.46 -1.96 -19.13 74.11 -1.23 -18.09 72.88 -3.96 -18.18 72.27 -5.04 -19.25 73.73 -3.40 -19.02 75.22 -3.68 3 0 14.63-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 78 -16.97 72.84 -3.22 -16.96 73.43 -2.41 -16.33 70.54 -3.87 -15.94 69.95 -4.89 -15.86 71.98 -3.63 -14.79 72.01 -2.53 3 0 13.42-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 79 -17.11 69.98 -2.95 -17.37 70.59 -2.21 -18.50 68.37 -4.22 -18.54 67.25 -4.74 -17.55 68.58 -3.05 -18.16 68.12 -1.74 3 0 14.88-999 ?-999 ?-999 ? MN MN B 606 mGLN~B 80 -19.22 69.41 -4.67 -19.13 70.25 -4.14 -19.20 68.94 -7.08 -19.68 68.25 -8.01 -20.07 69.25 -5.85 -20.86 70.50 -6.15 2 0 18.05-999 ?-999 ?-999 ? MN MN B 606 mTYR~B 81 -17.94 69.44 -7.11 -17.64 69.89 -6.27 -15.94 68.37 -8.14 -15.41 67.87 -9.14 -17.08 69.34 -8.31 -16.55 70.73 -8.75 3 0 18.75-999 ?-999 ?-999 ? MN MN B 606 mALA~B 82 -15.55 68.14 -6.88 -16.16 68.50 -6.18 -14.60 66.51 -5.35 -14.08 66.72 -4.27 -14.32 67.41 -6.56 -13.20 68.41 -6.29 2 0 17.17-999 ?-999 ?-999 ? MN MN B 606 mPRO.B 83 -15.47 65.50 -5.53 -15.77 65.39 -6.48 -14.77 63.83 -3.82 -14.93 63.31 -2.70 -15.93 64.63 -4.44 -16.93 63.67 -5.13 3 0 17.41-999 ?-999 ?-999 ? MN MN B 606 mGLN.B 84 -13.62 63.79 -4.49 -13.65 64.23 -5.39 -12.05 63.76 -2.52 -11.36 63.13 -1.70 -12.43 63.14 -3.88 -11.28 63.19 -4.87 2 0 17.23-999 ?-999 ?-999 ? MN MN B 606 mALA~B 85 -12.47 65.00 -2.31 -13.01 65.37 -3.07 -13.02 65.34 0.12 -12.81 65.85 1.21 -12.15 65.75 -1.09 -12.32 67.25 -1.34 2 0 13.40-999 ?-999 ?-999 ? MN MN B 606 mGLN~B 86 -13.96 64.41 -0.04 -13.97 63.93 -0.91 -14.25 63.84 2.35 -14.69 64.39 3.41 -14.90 64.16 1.01 -15.84 63.00 0.63 2 0 13.96-999 ?-999 ?-999 ? MN MN B 606 mGLU~B 87 -13.33 62.86 2.38 -13.07 62.43 1.51 -11.91 63.66 4.28 -11.92 63.87 5.47 -12.80 62.54 3.71 -12.15 61.14 3.83 2 0 13.69-999 ?-999 ?-999 ? MN MN B 606 mSER~B 88 -11.23 64.41 3.43 -11.28 64.11 2.48 -11.42 66.64 4.49 -11.15 67.18 5.58 -10.49 65.58 3.90 -9.63 66.17 2.79 2 0 10.60-999 ?-999 ?-999 ? MN MN B 606 mVAL~B 89 -12.50 66.96 3.76 -12.58 66.53 2.86 -14.02 67.41 5.68 -14.11 68.18 6.64 -13.47 67.92 4.34 -14.66 68.17 3.34 3 0 8.83-999 ?-999 ?-999 ? MN MN B 606 mASP~B 90 -14.42 66.13 5.76 -14.29 65.56 4.95 -14.00 65.83 8.18 -14.38 66.17 9.32 -15.00 65.68 7.03 -15.47 64.24 6.89 2 0 10.66-999 ?-999 ?-999 ? MN MN B 606 mGLU~B 91 -12.71 65.56 7.90 -12.52 65.32 6.95 -11.43 67.11 9.31 -11.29 67.44 10.53 -11.69 65.64 8.95 -10.41 64.95 8.48 2 0 9.72-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 92 -11.41 67.99 8.29 -11.49 67.59 7.37 -12.40 69.93 9.45 -12.18 70.76 10.35 -11.26 69.43 8.57 -11.13 70.24 7.28 3 0 5.89-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 93 -13.62 69.47 9.16 -13.68 68.87 8.37 -14.59 69.39 11.47 -14.89 70.14 12.41 -14.75 69.89 10.03 -16.08 69.43 9.43 3 0 7.09-999 ?-999 ?-999 ? MN MN B 606 mARG~B 94 -14.15 68.14 11.66 -14.07 67.60 10.82 -12.80 68.56 13.67 -12.90 68.96 14.84 -13.83 67.62 13.01 -13.18 66.23 12.94 2 0 9.62-999 ?-999 ?-999 ? MN MN B 606 mGLN~B 95 -11.80 68.91 12.90 -11.85 68.58 11.96 -11.12 71.13 13.84 -10.51 71.70 14.77 -10.72 69.71 13.44 -9.62 69.79 12.40 2 0 7.62-999 ?-999 ?-999 ? MN MN B 606 mHIS~B 96 -12.11 71.72 13.17 -12.53 71.18 12.44 -12.95 73.05 15.02 -12.75 74.05 15.73 -12.53 73.07 13.54 -13.68 73.54 12.66 3 0 -6.11-999 ?-999 ?-999 ? MN MN B 606s mILE~B 97 -13.51 71.95 15.49 -13.64 71.21 14.83 -12.63 71.99 17.81 -12.57 72.75 18.81 -13.89 71.89 16.92 -14.72 70.62 17.19 3 0 9.93-999 ?-999 ?-999 ? MN MN B 606 mGLY~B 98 -11.60 71.23 17.43 -11.75 70.68 16.61 -9.68 72.60 18.13 -9.10 73.06 19.11 -10.36 71.24 18.20-999.99-999.99-999.99 1 0 10.76-999 ?-999 ?-999 ? MN MN B 606 mLEU~B 99 -9.75 73.25 16.95 -10.19 72.75 16.21 -9.90 75.53 17.79 -9.25 76.39 18.41 -9.18 74.60 16.83 -9.33 75.11 15.40 3 0 8.25-999 ?-999 ?-999 ? CL CL B 609 mHIS~B 100 -11.23 75.40 17.92 -11.66 74.70 17.34 -11.52 75.99 20.28 -11.35 76.95 21.08 -11.95 76.26 18.85 -13.45 76.07 18.62 3 0 10.27-999 ?-999 ?-999 ? CL CL B 609 mASP~B 101 -11.34 74.71 20.62 -11.49 74.06 19.88 -9.56 74.88 22.27 -9.28 75.36 23.37 -10.96 74.33 21.97 -10.99 72.82 22.17 2 0 13.40-999 ?-999 ?-999 ? CL CL B 609 mASN~B 102 -8.67 74.75 21.29 -8.99 74.35 20.43 -7.28 76.72 21.69 -6.51 77.26 22.51 -7.31 75.21 21.55 -6.42 74.86 20.35 2 0 12.83-999 ?-999 ?-999 ? CL CL B 609 mTRP~B 103 -8.06 77.44 20.86 -8.57 76.94 20.17 -8.67 79.28 22.40 -8.18 80.19 23.03 -8.09 78.88 21.02 -8.95 79.56 19.91 3 0 12.16-999 ?-999 ?-999 ? CL CL B 609 mALA~B 104 -9.70 78.56 22.89 -10.02 77.80 22.32 -9.20 78.89 25.25 -9.15 79.73 26.13 -10.27 78.94 24.18 -11.44 78.04 24.53 2 0 15.30-999 ?-999 ?-999 ? CL CL B 609 mALA~B 105 -8.30 77.90 25.18 -8.42 77.26 24.42 -6.26 78.98 26.08 -5.83 79.55 27.09 -7.22 77.82 26.19 -6.45 76.51 26.05 2 0 16.84-999 ?-999 ?-999 ? O1 GOL B 603 mVAL~B 106 -5.88 79.32 24.85 -6.23 78.76 24.10 -5.68 81.77 25.16 -5.06 82.62 25.83 -4.98 80.48 24.70 -4.51 80.61 23.21 3 0 15.69-999 ?-999 ?-999 ? O1 GOL B 603 mSER~B 107 -6.93 81.96 24.75 -7.28 81.27 24.13 -7.69 83.28 26.72 -7.45 84.40 27.21 -7.70 83.12 25.20 -9.13 82.93 24.69 2 0 17.29-999 ?-999 ?-999 ? CL CL B 609 mALA~B 108 -7.86 82.18 27.45 -7.99 81.33 26.94 -6.47 82.69 29.42 -6.36 83.44 30.40 -7.86 82.27 28.90 -8.27 80.95 29.48 2 0 20.55-999 ?-999 ?-999 ? CL CL B 609 mGLU~B 109 -5.39 82.20 28.79 -5.59 81.56 28.05 -3.85 84.08 28.94 -3.25 84.78 29.78 -4.04 82.61 29.22 -2.96 81.83 28.44 2 0 19.63-999 ?-999 ?-999 ? O1 GOL B 603 mPHE~B 110 -4.37 84.57 27.81 -4.79 83.90 27.20 -5.03 86.84 28.56 -4.54 87.89 29.00 -4.28 86.00 27.54 -4.86 86.32 26.18 3 0 20.58-999 ?-999 ?-999 ? C1 BME B 602 mALA~B 111 -6.21 86.38 28.98 -6.50 85.51 28.58 -6.21 87.19 31.29 -6.25 88.20 32.01 -6.97 87.14 29.96 -8.37 86.55 30.15 2 0 22.18-999 ?-999 ?-999 ? C1 BME B 602 mLYS~B 112 -5.55 86.09 31.66 -5.66 85.32 31.03 -3.60 87.08 32.78 -3.34 87.82 33.70 -4.73 86.07 32.89 -4.14 84.68 33.13 2 0 24.56-999 ?-999 ?-999 ? O1 GOL B 603 mLEU~B 113 -2.94 87.11 31.62 -3.28 86.47 30.94 -2.31 89.49 31.55 -1.62 90.30 32.14 -1.81 88.05 31.42 -1.12 87.87 30.05 3 0 23.92-999 ?-999 ?-999 ? O1 GOL B 603 mGLU~B 114 -3.50 89.77 31.00 -3.97 89.01 30.57 -4.38 91.56 32.46 -4.15 92.72 32.81 -4.02 91.12 31.05 -5.23 91.26 30.12 2 0 23.81-999 ?-999 ?-999 ? C1 BME B 602 mALA~B 115 -4.87 90.62 33.25 -4.94 89.72 32.82 -4.03 90.90 35.57 -4.09 91.49 36.66 -5.26 90.90 34.63 -6.23 89.88 35.07 2 0 27.00-999 ?-999 ?-999 ? C1 BME B 602 mASP~B 116 -2.96 90.20 35.18 -3.02 89.81 34.26 -0.58 89.91 35.19 -0.24 88.82 34.70 -1.82 90.03 36.06 -2.03 88.79 36.93 2 0 28.62-999 ?-999 ?-999 ? O1 GOL B 603 mASN.B 117 0.12 91.03 35.03 -0.19 91.81 35.57 2.48 90.18 34.60 3.46 89.99 33.85 1.27 91.01 34.08 1.79 92.43 33.70 2 0 27.41-999 ?-999 ?-999 ? O1 GOL B 603 mALA.B 118 2.41 89.72 35.85 1.60 90.01 36.35 3.18 87.36 36.14 3.99 86.48 36.48 3.48 88.84 36.39 3.65 89.07 37.92 2 0 27.67-999 ?-999 ?-999 ? O1 GOL B 603 mTYR.B 119 2.02 87.06 35.57 1.48 87.85 35.30 2.52 84.95 34.36 2.85 85.52 33.31 1.61 85.66 35.36 0.17 85.67 34.86 3 0 25.05-999 ?-999 ?-999 ? O1 GOL B 603 mVAL.B 120 2.94 83.71 34.68 2.70 83.40 35.60 2.69 82.04 32.93 2.04 81.15 33.51 3.70 82.91 33.70 4.75 82.00 34.42 3 0 22.15-999 ?-999 ?-999 ? O1 GOL B 603 mPRO.B 121 2.54 82.29 31.61 3.17 82.96 31.22 1.91 80.18 30.53 3.08 79.82 30.64 1.49 81.59 30.87 1.31 82.45 29.59 3 0 19.12-999 ?-999 ?-999 ? O1 GOL B 603 mASP~B 122 0.92 79.36 30.21 0.03 79.81 30.13 1.66 77.76 28.58 0.87 77.86 27.59 1.15 77.94 29.99 -0.15 77.17 30.18 2 0 16.81-999 ?-999 ?-999 ? O1 GOL B 603 mGLU~B 123 2.96 77.53 28.46 3.48 77.48 29.31 2.85 76.23 26.33 2.79 76.29 25.07 3.55 77.36 27.13 5.03 77.06 27.26 2 0 13.80-999 ?-999 ?-999 ? O1 GOL B 603 mGLU~B 124 2.39 75.19 27.00 2.48 75.22 28.00 0.50 74.57 25.55 0.17 74.10 24.46 1.79 74.09 26.21 1.59 72.85 27.07 2 0 12.09-999 ?-999 ?-999 ? O1 GOL B 603 mALA~B 125 -0.24 75.48 26.18 0.08 75.76 27.08 -1.07 76.66 24.19 -1.74 76.51 23.18 -1.46 75.97 25.50 -2.22 76.93 26.41 2 0 12.71-999 ?-999 ?-999 ? O1 GOL B 603 mPHE~B 126 0.00 77.45 24.24 0.44 77.53 25.13 0.94 77.16 21.99 0.56 77.27 20.79 0.44 78.14 23.05 1.61 79.08 23.41 3 0 10.96-999 ?-999 ?-999 ? O1 GOL B 603 mLYS~B 127 1.76 76.19 22.41 1.95 76.17 23.39 1.22 74.38 20.81 1.27 74.07 19.61 2.32 75.24 21.44 3.34 74.34 22.13 2 0 7.80-999 ?-999 ?-999 ? O1 GOL B 603 mARG~B 128 0.27 73.94 21.62 0.37 74.22 22.57 -1.65 73.90 20.05 -2.04 73.34 19.03 -0.83 73.13 21.10 -1.74 72.70 22.26 2 0 7.96-999 ?-999 ?-999 ? O1 GOL B 603 mPHE~B 129 -1.89 75.19 20.31 -1.51 75.53 21.17 -1.89 76.17 18.05 -2.49 76.00 16.99 -2.64 76.01 19.38 -2.86 77.38 20.04 3 0 8.72-999 ?-999 ?-999 ? O1 GOL B 603 mVAL~B 130 -0.58 76.47 18.09 -0.19 76.55 19.01 0.27 75.35 16.11 -0.01 75.32 14.88 0.20 76.65 16.87 1.68 77.15 17.18 3 0 6.09-999 ?-999 ?-999 ? O1 GOL B 603 mALA~B 131 0.46 74.24 16.82 0.53 74.35 17.81 -0.78 72.57 15.47 -0.82 71.95 14.39 0.55 72.95 16.09 1.01 71.82 17.02 2 0 -3.36-999 ?-999 ?-999 ? O1 GOL B 603s mGLY~B 132 -1.87 72.88 16.18 -1.71 73.36 17.04 -3.43 73.18 14.30 -3.99 72.59 13.35 -3.20 72.50 15.64-999.99-999.99-999.99 1 0 6.66-999 ?-999 ?-999 ? O1 GOL B 603 mTYR~B 133 -3.06 74.45 14.21 -2.68 74.85 15.04 -2.20 74.68 11.90 -2.57 74.59 10.72 -3.21 75.17 12.96 -3.11 76.70 13.17 3 0 7.37-999 ?-999 ?-999 ? O1 GOL B 603 mASP~B 134 -0.99 74.31 12.31 -0.81 74.41 13.29 -0.61 72.53 10.68 -0.57 72.35 9.44 -0.03 73.81 11.33 1.27 73.42 12.01 2 0 -4.87-999 ?-999 ?-999 ? O1 GOL B 603s mVAL~B 135 -1.14 71.64 11.52 -1.09 71.91 12.49 -2.90 70.67 10.10 -3.02 70.10 9.01 -1.72 70.39 11.04 -2.18 69.48 12.20 3 0 5.25-999 ?-999 ?-999 ? O3 GOL B 603 mHIS~B 136 -3.76 71.57 10.54 -3.49 72.03 11.39 -4.72 72.47 8.44 -5.28 72.07 7.41 -5.00 71.83 9.80 -5.85 72.78 10.69 3 0 6.65-999 ?-999 ?-999 ? MN MN B 606s mLEU~B 137 -3.87 73.50 8.44 -3.46 73.70 9.33 -2.90 73.34 6.16 -3.13 73.49 4.96 -3.59 74.23 7.20 -2.79 75.54 7.49 3 0 6.43-999 ?-999 ?-999 ? MN MN B 607 mALA~B 138 -2.06 72.44 6.64 -1.94 72.45 7.63 -2.38 70.63 4.97 -2.18 70.26 3.81 -1.39 71.52 5.72 -0.38 70.66 6.48 2 0 7.99-999 ?-999 ?-999 ? O3 GOL B 603 mILE~B 139 -3.42 70.22 5.65 -3.43 70.50 6.61 -5.38 70.28 4.18 -5.86 69.83 3.12 -4.46 69.42 5.01 -5.29 68.69 6.11 3 0 8.97-999 ?-999 ?-999 ? MN MN B 606 mGLU~B 140 -5.68 71.49 4.68 -5.16 71.77 5.49 -6.25 72.99 2.74 -7.04 73.12 1.76 -6.72 72.30 4.01 -7.23 73.35 5.00 2 0 -6.37-999 ?-999 ?-999 ? MN MN B 606s mGLU~B 141 -5.02 73.49 2.71 -4.44 73.27 3.50 -4.63 73.55 0.22 -5.01 74.14 -0.80 -4.61 74.31 1.56 -3.28 75.01 1.85 2 0 7.55-999 ?-999 ?-999 ? MN MN B 607 mPRO~B 142 -4.25 72.26 0.20 -3.85 71.90 1.04 -5.91 71.51 -1.54 -6.16 71.35 -2.74 -4.47 71.50 -1.06 -3.97 70.10 -0.73 3 0 10.92-999 ?-999 ?-999 ? MN MN B 607 mLEU~B 143 -6.88 71.66 -0.63 -6.60 71.74 0.32 -8.57 73.03 -1.76 -9.45 73.12 -2.62 -8.25 71.68 -1.10 -9.21 71.32 0.05 3 0 9.92-999 ?-999 ?-999 ? MN MN B 607 mPHE~B 144 -7.86 74.08 -1.35 -7.25 73.91 -0.57 -7.50 75.27 -3.46 -8.13 75.76 -4.42 -8.01 75.37 -2.03 -7.25 76.50 -1.30 3 0 9.09-999 ?-999 ?-999 ? MN MN B 607 mASP~B 145 -6.37 74.60 -3.62 -5.95 74.27 -2.77 -6.76 73.54 -5.78 -6.97 73.81 -6.99 -5.80 74.39 -4.94 -4.45 73.67 -4.82 2 0 12.51-999 ?-999 ?-999 ? MN MN B 607 mMETB 146 -7.31 72.50 -5.15 -6.97 72.37 -4.22 -9.54 72.46 -6.25 -10.09 72.26 -7.35 -8.33 71.63 -5.78 -8.78 70.54 -4.82 2 0 13.91-999 ?-999 ?-999 ? MN MN B 607 mGLY~B 147 -9.95 73.42 -5.43 -9.42 73.49 -4.58 -10.76 75.10 -7.06 -11.60 75.26 -7.95 -11.11 74.27 -5.81-999.99-999.99-999.99 1 0 13.16-999 ?-999 ?-999 ? MN MN B 607 mASN~B 148 -9.54 75.65 -7.12 -8.97 75.52 -6.31 -9.14 75.49 -9.56 -9.52 75.94 -10.68 -9.11 76.39 -8.30 -7.72 77.03 -8.08 2 0 15.05-999 ?-999 ?-999 ? MN MN B 607 mTHR~B 149 -8.73 74.24 -9.38 -8.47 74.02 -8.44 -10.09 72.96 -11.01 -10.33 72.95 -12.23 -8.69 73.30 -10.51 -7.99 72.01 -10.10 2 0 -17.77-999 ?-999 ?-999 ? MN MN B 607s mPHE~B 150 -11.00 72.67 -10.07 -10.77 72.96 -9.14 -13.53 72.76 -10.36 -14.53 72.34 -10.98 -12.25 71.97 -10.45 -12.41 70.68 -9.65 3 0 18.40-999 ?-999 ?-999 ? MN MN B 607 mILE~B 151 -13.56 73.84 -9.56 -12.70 74.06 -9.11 -14.95 75.68 -10.48 -14.01 76.47 -10.67 -14.82 74.59 -9.42 -14.92 75.27 -8.03 3 0 17.44-999 ?-999 ?-999 ? MN MN B 607 mPRO~B 152 -16.11 75.73 -11.18 -16.78 75.01 -10.98 -16.15 78.23 -11.63 -16.57 78.52 -10.52 -16.31 76.80 -12.17 -17.74 76.54 -12.66 3 0 20.27-999 ?-999 ?-999 ? MN MN B 607 mLYS~B 153 -15.53 79.13 -12.40 -15.26 78.80 -13.31 -16.59 81.16 -11.49 -16.60 81.84 -10.47 -15.29 80.48 -11.91 -14.58 81.36 -12.94 2 0 19.84-999 ?-999 ?-999 ? MN MN B 607 mGLU~B 154 -17.66 80.97 -12.27 -17.53 80.37 -13.06 -19.52 81.12 -10.62 -20.16 81.87 -9.88 -18.93 81.64 -11.92 -19.96 81.54 -13.07 2 0 21.47-999 ?-999 ?-999 ? MN MN B 607 mLYS~B 155 -19.27 79.85 -10.32 -18.77 79.34 -11.02 -18.96 79.95 -7.88 -19.52 80.17 -6.79 -19.72 79.32 -9.05 -19.59 77.79 -9.06 2 0 19.14-999 ?-999 ?-999 ? MN MN B 607 mLEU~B 156 -17.67 80.17 -8.07 -17.33 79.86 -8.96 -17.30 82.28 -6.84 -17.45 82.73 -5.71 -16.85 80.82 -7.03 -15.37 80.75 -7.44 3 0 16.13-999 ?-999 ?-999 ? MN MN B 607 mTHR~B 157 -17.56 83.00 -7.93 -17.37 82.54 -8.80 -19.35 84.36 -6.92 -19.53 85.17 -6.00 -18.10 84.38 -7.78 -18.35 84.99 -9.14 2 0 17.69-999 ?-999 ?-999 ? S2 BME B 602 mGLU~B 158 -20.21 83.36 -7.15 -19.96 82.72 -7.87 -21.17 83.09 -4.84 -21.73 83.80 -4.01 -21.43 83.28 -6.36 -22.32 82.18 -6.94 2 0 18.59-999 ?-999 ?-999 ? S2 BME B 602 mILE~B 159 -20.27 82.18 -4.44 -19.85 81.62 -5.16 -19.24 83.26 -2.47 -19.43 83.59 -1.31 -20.01 82.07 -3.02 -19.35 80.72 -2.60 3 0 15.34-999 ?-999 ?-999 ? MN MN B 607 mGLY~B 160 -18.40 83.92 -3.29 -18.27 83.51 -4.20 -18.75 86.23 -2.36 -18.50 86.95 -1.37 -17.76 85.15 -2.82-999.99-999.99-999.99 1 0 13.29-999 ?-999 ?-999 ? S2 BME B 602 mGLU~B 161 -19.89 86.32 -3.05 -19.99 85.67 -3.80 -21.43 87.04 -1.27 -21.55 87.96 -0.44 -20.90 87.32 -2.68 -22.01 87.34 -3.75 2 0 14.96-999 ?-999 ?-999 ? O1 BME B 602 mILE~B 162 -21.70 85.76 -0.98 -21.56 85.11 -1.73 -21.15 85.67 1.47 -21.49 86.16 2.55 -22.17 85.39 0.36 -22.60 83.90 0.41 3 0 14.54-999 ?-999 ?-999 ? S2 BME B 602 mMETB 163 -19.89 85.30 1.20 -19.73 84.85 0.32 -18.71 87.04 2.45 -18.48 87.44 3.60 -18.85 85.55 2.15 -17.58 84.93 1.60 2 0 10.77-999 ?-999 ?-999 ? S2 BME B 602 mALA~B 164 -18.82 87.86 1.41 -19.00 87.41 0.53 -19.79 89.83 2.51 -19.54 90.66 3.43 -18.67 89.30 1.59 -18.68 90.00 0.23 2 0 10.22-999 ?-999 ?-999 ? O1 BME B 602 mALA~B 165 -21.01 89.33 2.31 -21.07 88.71 1.53 -22.02 89.28 4.66 -22.39 90.07 5.55 -22.15 89.69 3.17 -23.48 89.22 2.57 2 0 12.52-999 ?-999 ?-999 ? O1 BME B 602 mARG~B 166 -21.44 88.11 4.93 -21.26 87.56 4.11 -20.26 88.72 7.07 -20.37 88.80 8.29 -21.10 87.69 6.30 -20.36 86.36 6.21 2 0 11.08-999 ?-999 ?-999 ? C1 BME B 602 mARG~B 167 -19.48 89.53 6.36 -19.51 89.37 5.38 -19.42 91.85 7.34 -18.92 92.67 8.13 -18.66 90.57 7.01 -17.43 90.93 6.16 2 0 8.25-999 ?-999 ?-999 ? O1 BME B 602 mARG.B 168 -20.60 92.03 6.74 -20.90 91.27 6.16 -22.35 93.08 8.10 -22.72 94.03 8.79 -21.36 93.27 6.95 -22.03 93.71 5.62 2 0 11.27-999 ?-999 ?-999 ? O1 BME B 602 mLYS.B 169 -22.80 91.84 8.26 -22.58 91.26 7.47 -24.64 90.36 9.11 -25.80 90.64 8.74 -23.52 91.35 9.46 -23.89 92.46 10.47 2 0 13.27-999 ?-999 ?-999 ? O1 BME B 602