HEADER UNKNOWN FUNCTION 07-APR-09 3GZR COMPND UNCHARACTERIZED PROTEIN WITH A NTF2-LIKE FOLD; COMPND 3 CHAIN: A, B; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: CAULOBACTER VIBRIOIDES; SOURCE 3 ORGANISM_COMMON: CAULOBACTER VIBRIOIDES; SOURCE 4 ORGANISM_TAXID: 155892; SOURCE 5 GENE: CC_2572, NP_421374.1; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 71 8 HET MSE A 130 8 HET MSE A 171 13 HET MSE B 71 8 HET MSE B 130 8 HET MSE B 171 8 HET UNL A 200 9 HET UNL A 201 3 HET SO4 A 1 5 HET SO4 A 3 5 HET SO4 A 4 5 HET GOL A 6 12 HET UNL B 200 9 HET UNL B 201 3 HET SO4 B 2 5 HET SO4 B 5 5 SITE 1 AC1 11 SO4 A 4 ASN A 67 VAL A 68 PHE A 86 SITE 1 AC2 7 TRP A 65 ASN A 67 VAL A 68 ASN A 155 SITE 1 AC3 9 PRO A 61 ARG A 76 ARG A 149 ARG A 170 SITE 1 AC4 9 HOH A 15 ARG A 136 HOH A 214 HOH A 302 SITE 1 AC5 9 THR A 124 PRO A 125 ASP A 126 ARG A 128 SITE 1 AC6 8 GLY A 30 GLU A 31 GLY A 32 THR A 33 SITE 1 AC7 11 ALA A 162 ASN B 67 VAL B 68 VAL B 69 SITE 1 AC8 7 TRP B 65 ASN B 67 VAL B 68 ASN B 155 SITE 1 AC9 6 ARG A 74 HOH A 308 ARG B 136 HOH B 204 SITE 1 BC1 5 PRO B 61 ARG B 76 ARG B 149 HOH B 264 mGLY~A 30 -18.70 60.11 16.49 -18.65 60.04 15.50 -17.45 60.52 18.69 -16.42 60.65 18.02 -18.77 60.22 18.00-999.99-999.99-999.99 1 0 -3.10-999 ?-999 ?-999 ? O3 AGOL A 6s mGLU~A 31 -17.47 60.61 20.04 -18.35 60.38 20.45 -15.10 60.10 20.55 -14.00 60.62 20.31 -16.29 61.01 20.81 -16.55 61.07 22.33 2 0 -4.41-999 ?-999 ?-999 ? O3 AGOL A 6s mGLY~A 32 -15.30 58.78 20.63 -16.23 58.49 20.84 -13.63 57.93 19.02 -12.40 57.83 18.88 -14.23 57.85 20.41-999.99-999.99-999.99 1 0 -3.79-999 ?-999 ?-999 ? O3 AGOL A 6s mTHR~A 33 -14.46 58.09 18.00 -15.43 58.13 18.24 -13.11 59.47 16.50 -12.00 59.42 15.97 -13.94 58.19 16.64 -15.01 58.11 15.58 2 0 -3.81-999 ?-999 ?-999 ? O3 BGOL A 6s mASP~A 34 -13.63 60.60 16.97 -14.55 60.53 17.35 -11.52 61.70 17.66 -10.47 62.13 17.17 -12.85 61.83 16.90 -13.63 63.01 17.45 2 0 6.57-999 ?-999 ?-999 ? O3 AGOL A 6 mALA~A 35 -11.57 61.10 18.84 -12.49 60.78 19.10 -9.33 60.08 19.03 -8.15 60.44 19.03 -10.38 60.95 19.68 -10.73 60.42 21.07 2 0 8.01-999 ?-999 ?-999 ? O3 AGOL A 6 mILE~A 36 -9.74 58.94 18.48 -10.72 58.76 18.52 -8.19 58.64 16.58 -7.01 58.44 16.29 -8.76 58.04 17.88 -9.27 56.59 17.75 3 0 8.68-999 ?-999 ?-999 ? O3 BGOL A 6 mGLN~A 37 -9.02 59.37 15.82 -9.97 59.38 16.10 -7.36 61.04 15.06 -6.31 61.10 14.40 -8.48 60.08 14.64 -9.57 60.79 13.89 2 0 9.93-999 ?-999 ?-999 ? O3 BGOL A 6 mALA~A 38 -7.56 61.76 16.15 -8.44 61.58 16.59 -5.29 61.97 17.11 -4.16 62.41 16.83 -6.55 62.71 16.63 -7.12 63.60 17.76 2 0 12.26-999 ?-999 ?-999 ? O3 BGOL A 6 mLEU~A 39 -5.47 60.84 17.80 -6.43 60.61 17.98 -3.52 59.50 17.03 -2.28 59.50 17.08 -4.34 60.04 18.23 -4.78 58.91 19.15 3 0 13.37-999 ?-999 ?-999 ? O3 BGOL A 6 mILE~A 40 -4.22 59.06 15.99 -5.21 59.13 16.10 -2.76 59.64 14.12 -1.61 59.40 13.71 -3.60 58.54 14.80 -4.65 57.94 13.84 3 0 12.68-999 ?-999 ?-999 ? O1 UNL A 201 mGLN~A 41 -3.35 60.83 14.00 -4.29 60.87 14.32 -1.35 62.25 14.25 -0.28 62.44 13.67 -2.60 61.97 13.43 -3.49 63.20 13.28 2 0 14.92-999 ?-999 ?-999 ? O1 UNL A 201 mALA~A 42 -1.46 62.23 15.59 -2.38 62.05 15.94 0.80 61.39 16.22 1.99 61.70 16.15 -0.28 62.45 16.44 -0.69 62.51 17.90 2 0 14.89-999 ?-999 ?-999 ? O1 UNL A 201 mTYR~A 43 0.37 60.15 16.07 -0.62 60.06 16.14 2.07 59.24 14.53 3.33 59.12 14.48 1.30 59.04 15.84 0.54 57.70 15.83 3 0 11.14-999 ?-999 ?-999 ? O1 UNL A 201 mPHE~A 44 1.36 59.58 13.46 0.38 59.72 13.61 2.90 60.99 12.12 3.96 60.95 11.50 2.05 59.73 12.17 1.11 59.43 10.99 3 0 11.28-999 ?-999 ?-999 ? O1 UNL A 201 mTHR~A 45 2.53 62.05 12.84 1.64 61.97 13.28 4.75 62.83 13.62 5.82 63.18 13.15 3.40 63.23 12.94 2.76 64.36 13.70 2 0 14.58-999 ?-999 ?-999 ? O1 UNL A 201 mALA~A 46 4.65 62.09 14.73 3.71 61.90 15.00 6.75 60.76 14.56 7.95 60.93 14.51 5.85 61.62 15.44 5.46 60.87 16.72 2 0 13.31-999 ?-999 ?-999 ? O1 UNL A 201 mTRP~A 47 6.13 59.87 13.79 5.13 59.87 13.91 7.54 59.80 11.77 8.74 59.68 11.53 6.84 58.98 12.87 5.86 58.02 12.20 3 0 10.67-999 ?-999 ?-999 ? O1 UNL A 201 mASN~A 48 6.76 60.60 11.08 5.82 60.63 11.43 8.23 62.48 10.21 9.02 62.86 9.34 7.25 61.37 9.91 6.07 61.87 9.08 2 0 13.43-999 ?-999 ?-999 ? O1 UNL A 201 mTHR~A 49 8.19 63.02 11.43 7.45 62.66 12.00 10.31 63.47 12.66 11.11 64.24 13.19 9.15 64.05 11.85 8.45 65.18 12.66 2 0 16.22-999 ?-999 ?-999 ? O1 UNL A 201 mASN.A 50 10.41 62.14 12.74 9.70 61.65 12.24 11.52 62.02 14.94 12.60 62.43 15.44 11.47 61.49 13.51 12.81 61.71 12.79 2 0 14.79-999 ?-999 ?-999 ? O1 UNL A 201 mALA~A 51 10.36 62.03 15.60 9.60 61.66 15.07 9.70 61.42 17.84 8.59 61.50 18.39 10.24 62.55 16.96 9.36 63.75 16.98 2 0 15.69-999 ?-999 ?-999 ? O1 UNL A 201 mPRO~A 52 10.49 60.33 17.99 11.38 60.37 17.54 9.74 59.47 20.26 8.98 58.76 20.91 9.99 59.19 18.77 11.06 58.14 18.55 3 0 13.38-999 ?-999 ?-999 ? O1 UNL A 201 mGLU~A 53 10.34 60.54 20.76 10.99 60.96 20.13 8.60 61.51 22.31 8.16 61.76 23.43 10.06 61.05 22.12 11.05 62.16 22.49 2 0 16.51-999 ?-999 ?-999 ? O1 UNL A 201 mARG~A 54 7.82 61.63 21.22 8.30 61.40 20.37 5.44 60.85 21.27 4.24 61.07 21.42 6.43 62.04 21.25 6.13 62.95 20.05 2 0 15.91-999 ?-999 ?-999 ? O1 UNL A 201 mPHE~A 55 5.93 59.62 21.16 6.92 59.58 21.05 4.48 58.13 22.58 3.29 57.80 22.70 5.03 58.46 21.20 5.74 57.20 20.67 3 0 12.84-999 ?-999 ?-999 ? O1 UNL A 201 mALA~A 56 5.30 58.26 23.63 6.19 58.67 23.45 3.54 58.42 25.39 2.65 57.74 25.91 4.84 57.81 24.94 5.93 58.06 26.01 2 0 15.10-999 ?-999 ?-999 ? O1 UNL A 201 mGLU~A 57 3.38 59.71 25.14 4.12 60.12 24.61 0.89 60.03 24.97 -0.16 60.39 25.48 2.21 60.45 25.61 2.42 61.95 25.44 2 0 17.41-999 ?-999 ?-999 ? O1 UNL A 201 mILE.A 58 0.96 59.31 23.85 1.89 59.14 23.52 -0.57 57.35 23.47 -1.50 56.80 22.87 -0.26 58.83 23.20 -0.33 59.17 21.70 3 0 15.10-999 ?-999 ?-999 ? O1 UNL A 201 mPHE^A 59 0.17 56.70 24.37 0.94 57.24 24.72 -0.32 55.26 26.31 0.37 55.96 27.07 -0.12 55.33 24.81 1.05 54.37 24.49 3 0 14.26-999 ?-999 ?-999 ? O1 UNL A 201 mTRP^A 60 -1.22 54.36 26.73 -1.80 53.97 26.01 -0.08 53.16 28.50 0.49 52.45 27.64 -1.32 54.00 28.13 -2.58 53.18 28.41 3 0 17.00-999 ?-999 ?-999 ? O1 UNL A 201 mPRO^A 61 0.32 53.16 29.78 -0.23 53.73 30.40 1.37 50.88 29.91 2.37 50.21 29.64 1.48 52.37 30.20 1.56 52.63 31.72 3 0 -17.86-999 ?-999 ?-999 ? O1 UNL A 201s mASP^A 62 0.14 50.36 29.98 -0.54 51.05 30.22 -0.47 48.64 28.27 -1.05 47.60 27.97 -0.18 48.95 29.75 -1.32 48.48 30.69 2 0 16.33-999 ?-999 ?-999 ? O4 SO4 B 2 mGLY^A 63 -0.04 49.50 27.36 0.39 50.32 27.75 0.65 48.08 25.43 1.59 47.60 26.08 -0.18 49.25 25.94-999.99-999.99-999.99 1 0 13.71-999 ?-999 ?-999 ? O1 UNL A 201 mSER^A 64 0.30 47.63 24.23 -0.50 48.10 23.86 1.03 46.83 22.04 0.32 47.71 21.53 1.02 46.55 23.52 0.41 45.18 23.83 2 0 11.23-999 ?-999 ?-999 ? O1 UNL A 201 mTRP^A 65 1.86 46.08 21.31 2.34 45.38 21.83 2.48 45.02 19.19 3.28 44.27 19.75 2.01 46.30 19.86 3.05 47.42 19.61 3 0 -7.62-999 ?-999 ?-999 ? O1 UNL A 201s mVAL^A 66 2.08 44.84 17.95 1.39 45.51 17.67 2.92 44.38 15.73 2.06 45.02 15.13 2.58 43.76 17.07 1.59 42.63 16.86 3 0 6.60-999 ?-999 ?-999 ? O1 UNL A 201 mASN.A 67 4.18 44.28 15.29 4.79 43.73 15.87 4.46 44.02 12.81 4.00 42.88 12.91 4.61 44.93 14.05 6.01 45.53 14.22 2 0 3.48-999 ?-999 ?-999 ? O2 UNL A 201s mVAL.A 68 4.88 44.54 11.66 5.34 45.42 11.75 5.39 42.53 10.21 5.05 41.76 9.30 4.68 43.87 10.37 5.05 44.77 9.18 3 0 4.18-999 ?-999 ?-999 ? O3 UNL A 201s mVAL.A 69 6.41 42.26 11.04 6.62 43.01 11.67 6.80 40.13 12.27 7.45 39.14 12.53 7.14 40.99 11.03 8.67 41.18 10.84 3 0 5.62-999 ?-999 ?-999 ? O6 UNL A 200 mGLY.A 70 5.75 40.50 13.00 5.32 41.36 12.71 5.97 39.92 15.45 5.75 39.11 16.38 5.26 39.72 14.12-999.99-999.99-999.99 1 0 7.76-999 ?-999 ?-999 ? O2 SO4 B 2 mMETA 71 6.80 40.96 15.57 6.96 41.48 14.73 6.36 41.77 17.79 5.57 42.56 17.37 7.43 41.27 16.87 8.49 42.31 16.72 2 0 6.03-999 ?-999 ?-999 ? O2 SO4 B 2 mHIS^A 72 6.36 41.27 19.02 7.13 40.66 19.20 5.99 42.37 21.16 6.86 41.84 21.85 5.35 41.57 20.03 4.74 40.27 20.52 3 0 5.00-999 ?-999 ?-999 ? O2 SO4 B 2 mTRP^A 73 5.53 43.62 21.33 4.81 43.87 20.69 5.01 44.66 23.45 3.80 44.87 23.21 6.05 44.53 22.36 6.46 45.84 21.75 3 0 7.58-999 ?-999 ?-999 ? O4 SO4 B 2 mARG^A 74 5.48 44.50 24.69 6.48 44.46 24.72 4.93 45.55 26.81 6.03 45.66 27.34 4.66 44.38 25.90 5.03 43.07 26.63 2 0 -8.77-999 ?-999 ?-999 ? O4 SO4 B 2s mGLY~A 75 3.95 46.41 27.00 3.09 46.16 26.56 4.62 48.76 26.99 5.32 48.62 25.98 4.13 47.60 27.81-999.99-999.99-999.99 1 0 12.34-999 ?-999 ?-999 ? O4 SO4 B 2 mARG~A 76 4.26 49.94 27.43 3.72 49.91 28.27 6.16 51.35 26.55 6.59 51.77 25.46 4.65 51.17 26.72 4.07 52.40 27.39 2 0 -14.01-999 ?-999 ?-999 ? O1 UNL A 201s mASP~A 77 6.94 51.02 27.57 6.49 50.61 28.36 8.94 50.46 26.29 9.80 50.98 25.56 8.37 51.26 27.46 9.11 50.92 28.75 2 0 14.54-999 ?-999 ?-999 ? O4 SO4 B 2 mGLN~A 78 8.51 49.22 26.12 7.86 48.93 26.83 8.52 48.97 23.63 9.30 49.03 22.67 8.95 48.38 24.98 8.44 46.94 25.10 2 0 11.06-999 ?-999 ?-999 ? O4 SO4 B 2 mILE~A 79 7.26 49.42 23.57 6.76 49.29 24.43 7.59 51.21 21.92 8.04 51.29 20.77 6.72 50.03 22.34 5.24 50.47 22.50 3 0 9.84-999 ?-999 ?-999 ? O1 UNL A 201 mVAL~A 80 7.86 52.08 22.87 7.49 51.84 23.76 10.08 52.96 22.30 10.63 53.53 21.35 8.63 53.29 22.62 8.49 54.27 23.80 3 0 11.63-999 ?-999 ?-999 ? O1 UNL A 201 mPHE~A 81 10.71 52.04 23.03 10.13 51.64 23.74 12.28 51.12 21.38 13.19 51.48 20.66 12.11 51.65 22.80 12.55 50.59 23.81 3 0 12.60-999 ?-999 ?-999 ? O8 UNL A 200 mALA~A 82 11.36 50.26 20.95 10.63 50.07 21.61 11.18 50.65 18.50 11.89 50.69 17.50 11.47 49.65 19.61 10.56 48.44 19.50 2 0 8.83-999 ?-999 ?-999 ? O8 UNL A 200 mHIS~A 83 10.13 51.46 18.67 9.60 51.28 19.50 11.02 53.45 17.51 11.40 53.82 16.38 9.83 52.51 17.68 8.60 53.34 18.07 3 0 8.35-999 ?-999 ?-999 ? O1 UNL A 201 mTHR~A 84 11.61 53.84 18.64 11.19 53.47 19.47 13.95 54.09 17.92 14.56 54.73 17.05 12.77 54.73 18.64 13.18 55.13 20.08 2 0 11.36-999 ?-999 ?-999 ? O8 UNL A 200 mALA~A 85 14.23 52.82 18.23 13.61 52.42 18.90 15.24 52.02 16.12 16.22 52.32 15.41 15.36 52.10 17.63 15.48 50.71 18.21 2 0 9.63-999 ?-999 ?-999 ? O8 UNL A 200 mPHE~A 86 14.05 51.69 15.62 13.32 51.57 16.30 13.83 52.87 13.45 14.30 52.97 12.32 13.89 51.53 14.17 12.72 50.64 13.79 3 0 -6.76-999 ?-999 ?-999 ? O8 UNL A 200s mLEU~A 87 13.28 53.91 14.09 12.87 53.68 14.97 14.71 55.84 13.40 14.95 56.70 12.57 13.30 55.27 13.47 12.37 56.24 14.19 3 0 9.74-999 ?-999 ?-999 ? O8 UNL A 200 mLYS~A 88 15.64 55.38 14.26 15.30 54.74 14.94 17.78 55.10 13.03 18.77 55.63 12.52 17.05 55.79 14.19 17.75 55.50 15.52 2 0 11.81-999 ?-999 ?-999 ? O8 UNL A 200 mTHR~A 89 17.32 53.92 12.64 16.48 53.64 13.11 17.13 52.94 10.37 17.07 53.87 9.56 17.96 53.10 11.64 18.38 51.71 12.28 2 0 9.96-999 ?-999 ?-999 ? O8 UNL A 200 mILE.A 90 16.42 51.81 10.25 16.35 51.28 11.10 14.73 52.37 8.48 14.50 52.48 7.29 15.82 51.42 8.97 15.36 49.92 8.96 3 0 7.73-999 ?-999 ?-999 ? O8 UNL A 200 mPHE.A 91 14.05 53.02 9.43 14.35 52.84 10.36 13.28 55.41 9.22 12.41 56.25 9.06 12.95 53.93 9.10 11.73 53.60 9.97 3 0 -8.41-999 ?-999 ?-999 ? O7 UNL A 200s mLYS.A 92 14.57 55.74 9.34 15.17 54.94 9.40 14.46 58.01 8.31 14.03 59.13 8.54 15.08 57.10 9.39 16.60 56.94 9.23 2 0 12.04-999 ?-999 ?-999 ? O8 UNL A 200 mASP.A 93 14.44 57.47 7.10 14.79 56.53 7.08 12.65 57.69 5.36 12.22 58.09 4.25 13.96 58.21 5.92 15.04 58.13 4.83 2 0 13.48-999 ?-999 ?-999 ? O7 UNL A 200 mCYH.A 94 11.99 56.85 6.14 12.38 56.74 7.06 9.55 56.79 6.15 9.15 56.64 7.30 10.81 56.13 5.69 10.87 54.70 6.18 2 0 11.11-999 ?-999 ?-999 ? O7 UNL A 200 mLYS.A 95 8.89 57.50 5.24 9.33 57.51 4.34 6.45 57.26 5.45 6.46 56.28 4.67 7.64 58.19 5.54 7.43 59.33 4.54 2 0 12.20-999 ?-999 ?-999 ? O3 UNL A 201 mGLN^A 96 5.43 57.55 6.24 5.62 58.29 6.89 3.11 57.88 5.80 3.18 59.10 6.16 4.16 56.85 6.18 3.85 56.10 7.47 2 0 10.62-999 ?-999 ?-999 ? O1 UNL A 201 mGLU^A 97 2.11 57.44 5.04 2.15 56.46 4.84 -0.30 57.72 4.82 -0.60 56.64 4.32 1.06 58.32 4.56 1.26 58.58 3.09 2 0 13.15-999 ?-999 ?-999 ? O1 UNL A 201 mLEU^A 98 -1.14 58.43 5.56 -0.74 59.27 5.92 -3.31 58.00 4.50 -3.27 59.01 3.78 -2.51 57.97 5.80 -3.20 58.85 6.83 3 0 13.03-999 ?-999 ?-999 ? O4 SO4 A 3 mVAL^A 99 -4.03 56.93 4.21 -3.89 56.18 4.86 -6.40 56.86 3.57 -7.16 57.70 3.10 -4.93 56.81 3.08 -4.68 55.55 2.22 3 0 9.94-999 ?-999 ?-999 ? O4 SO4 A 3 mTHR^A 100 -6.74 55.96 4.50 -6.00 55.36 4.78 -7.97 55.52 6.57 -7.10 54.77 6.97 -8.06 55.86 5.08 -8.82 54.72 4.35 2 0 8.29-999 ?-999 ?-999 ? O4 SO4 A 3 mILE^A 101 -8.87 56.07 7.38 -9.39 56.79 6.93 -10.52 55.24 8.90 -11.40 56.06 8.69 -9.06 55.67 8.79 -8.77 56.79 9.77 3 0 10.19-999 ?-999 ?-999 ? O4 SO4 A 3 mGLU^A 102 -10.77 53.96 9.23 -9.95 53.39 9.28 -12.22 53.20 10.99 -11.82 52.14 11.48 -12.12 53.46 9.48 -12.36 52.19 8.68 2 0 9.36-999 ?-999 ?-999 ? O1 AGOL A 6 mALA^A 103 -12.68 54.22 11.71 -12.96 55.00 11.16 -14.23 54.05 13.57 -15.16 54.57 12.95 -12.78 54.20 13.16 -12.22 55.51 13.75 2 0 6.32-999 ?-999 ?-999 ? C3 BGOL A 6 mARG^A 104 -14.43 53.34 14.69 -13.60 52.95 15.08 -15.65 52.90 16.78 -14.66 52.39 17.27 -15.74 53.15 15.28 -16.52 52.02 14.59 2 0 -3.40-999 ?-999 ?-999 ? O1 AGOL A 6s mTHR^A 105 -16.74 53.20 17.47 -17.46 53.64 16.94 -17.35 51.46 18.98 -18.31 51.06 18.32 -16.88 52.92 18.88 -17.87 53.89 19.54 2 0 -3.68-999 ?-999 ?-999 ? O1 BGOL A 6s mILE^A 106 -16.66 50.67 19.79 -15.88 51.13 20.22 -17.67 49.01 21.39 -18.25 47.96 21.61 -17.02 49.26 20.03 -15.81 48.33 19.84 3 0 6.25-999 ?-999 ?-999 ? O1 BGOL A 6 mALA^A 107 -17.51 49.96 22.31 -16.93 50.71 21.99 -17.95 51.36 24.17 -17.08 52.08 23.70 -18.10 49.94 23.64 -17.35 48.97 24.57 2 0 8.30-999 ?-999 ?-999 ? O1 BGOL A 6 mPRO.A 108 -18.73 51.76 25.19 -19.43 51.12 25.48 -17.02 53.18 26.28 -16.54 52.28 26.96 -18.48 53.09 25.78 -19.51 53.19 26.92 3 0 8.54-999 ?-999 ?-999 ? O3 AGOL A 6 mGLY.A 109 -16.32 54.21 25.81 -16.83 54.81 25.20 -13.93 53.60 25.41 -12.77 53.54 25.82 -14.93 54.42 26.17-999.99-999.99-999.99 1 0 8.63-999 ?-999 ?-999 ? O3 AGOL A 6 mSER^A 110 -14.34 52.95 24.32 -15.31 53.07 24.11 -13.66 52.39 22.01 -14.79 52.24 21.51 -13.44 52.14 23.51 -13.66 50.68 23.82 2 0 8.34-999 ?-999 ?-999 ? O3 AGOL A 6 mALA^A 111 -12.59 52.74 21.31 -11.74 52.79 21.83 -11.61 52.17 19.16 -10.48 52.07 19.57 -12.64 53.02 19.89 -12.39 54.53 19.63 2 0 6.59-999 ?-999 ?-999 ? O3 BGOL A 6 mLEU^A 112 -12.01 51.61 18.03 -12.96 51.84 17.80 -11.06 51.36 15.81 -12.09 51.77 15.24 -11.17 50.76 17.19 -11.85 49.39 17.11 3 0 8.57-999 ?-999 ?-999 ? C3 BGOL A 6 mALA^A 113 -9.86 51.44 15.27 -9.12 51.16 15.88 -8.87 50.88 13.10 -7.92 50.27 13.60 -9.64 51.88 13.91 -8.87 53.23 13.90 2 0 9.53-999 ?-999 ?-999 ? C3 BGOL A 6 mVAL^A 114 -9.27 50.72 11.83 -10.15 51.15 11.63 -8.02 51.07 9.86 -8.82 51.72 9.20 -8.49 49.99 10.83 -9.25 48.89 10.15 3 0 9.22-999 ?-999 ?-999 ? O3 SO4 A 3 mVAL^A 115 -6.71 51.25 9.84 -6.23 50.57 10.40 -5.36 51.71 7.89 -4.68 50.68 7.98 -6.03 52.31 9.09 -5.00 52.99 10.00 3 0 9.33-999 ?-999 ?-999 ? O3 SO4 A 3 mTHR^A 116 -5.52 52.34 6.74 -6.19 53.08 6.78 -3.76 53.10 5.30 -4.14 54.27 5.29 -4.78 51.99 5.53 -5.68 51.86 4.32 2 0 7.56-999 ?-999 ?-999 ? O3 SO4 A 3 mLEU^A 117 -2.49 52.74 5.16 -2.34 51.76 5.21 -0.54 53.22 3.81 -0.56 52.05 3.45 -1.42 53.70 4.94 -0.63 53.94 6.20 3 0 10.76-999 ?-999 ?-999 ? O3 SO4 A 3 mILE^A 118 0.22 54.14 3.25 0.01 55.08 3.54 2.61 54.09 2.98 2.86 55.21 3.43 1.27 53.79 2.30 1.15 54.56 0.99 3 0 12.09-999 ?-999 ?-999 ? O3 UNL A 201 mGLN^A 119 3.44 53.08 3.09 3.07 52.23 2.71 5.80 53.19 2.60 5.72 52.39 1.65 4.75 53.18 3.69 4.98 51.98 4.62 2 0 9.66-999 ?-999 ?-999 ? O3 UNL A 201 mASP.A 120 6.80 54.05 2.73 6.72 54.65 3.52 8.69 52.76 1.79 8.70 51.99 2.78 7.92 54.08 1.78 8.95 55.16 2.14 2 0 11.74-999 ?-999 ?-999 ? O6 UNL A 200 mALA.A 121 9.41 52.54 0.70 9.22 53.16 -0.06 11.45 51.65 1.73 11.71 52.76 2.21 10.39 51.47 0.64 11.07 51.47 -0.77 2 0 10.61-999 ?-999 ?-999 ? O6 UNL A 200 mTYR^A 122 12.06 50.55 2.16 11.71 49.72 1.73 13.95 49.29 3.05 13.57 48.38 2.28 13.12 50.57 3.18 12.57 50.72 4.59 3 0 -8.57-999 ?-999 ?-999 ? O6 UNL A 200s mVAL^A 123 15.07 49.25 3.76 15.26 50.07 4.29 15.95 47.55 5.15 16.11 48.33 6.12 15.94 48.08 3.74 17.34 48.45 3.26 3 0 7.79-999 ?-999 ?-999 ? O1 SO4 A 4 mTHR.A 124 15.77 46.24 5.29 15.63 45.77 4.42 17.20 45.61 7.20 18.18 45.85 6.47 15.77 45.58 6.61 15.27 44.14 6.53 2 0 4.28-999 ?-999 ?-999 ? O4 SO4 A 4s mPRO.A 125 17.35 45.35 8.52 16.52 45.15 9.03 19.70 44.44 8.40 20.87 44.78 8.30 18.71 45.39 9.10 18.47 45.00 10.57 3 0 3.81-999 ?-999 ?-999 ? O4 SO4 A 4s mASP.A 126 19.21 43.30 7.88 18.23 43.19 8.05 20.01 42.49 5.61 20.41 41.55 4.87 20.02 42.32 7.14 19.63 40.90 7.54 2 0 -3.43-999 ?-999 ?-999 ? O4 SO4 A 4s mGLY.A 127 19.63 43.68 5.12 19.24 44.30 5.80 18.71 43.68 2.72 18.98 43.83 1.52 19.78 44.02 3.72-999.99-999.99-999.99 1 0 5.46-999 ?-999 ?-999 ? O1 SO4 A 4 mARG.A 128 17.53 43.26 3.16 17.45 43.20 4.15 15.72 44.19 1.83 15.32 44.97 2.69 16.46 42.92 2.22 15.47 41.97 2.82 2 0 4.88-999 ?-999 ?-999 ? O1 SO4 A 4s mGLN^A 129 15.53 44.38 0.53 15.93 43.68 -0.06 13.30 45.28 0.19 12.72 44.33 -0.38 14.80 45.52 0.04 15.11 45.80 -1.44 2 0 8.24-999 ?-999 ?-999 ? O1 SO4 A 4 mMETA 130 12.65 46.13 0.98 13.25 46.78 1.46 10.61 47.18 0.24 11.06 48.33 0.30 11.21 46.10 1.13 10.83 46.34 2.58 2 0 8.24-999 ?-999 ?-999 ? O5 UNL A 200 mPRO^A 131 9.63 46.80 -0.60 9.34 45.85 -0.56 8.08 48.71 -0.81 7.56 48.41 0.27 9.06 47.79 -1.50 8.27 46.92 -2.48 3 0 11.16-999 ?-999 ?-999 ? O6 UNL A 200 mARG^A 132 7.86 49.85 -1.45 8.50 50.02 -2.19 5.53 49.89 -1.11 5.34 49.07 -2.04 6.79 50.75 -1.08 6.69 51.88 -2.09 2 0 12.20-999 ?-999 ?-999 ? O6 UNL A 200 mALA^A 133 4.68 50.02 -0.10 4.92 50.74 0.56 2.44 49.82 0.86 2.75 50.72 1.65 3.50 49.17 0.02 3.87 47.80 0.72 2 0 11.84-999 ?-999 ?-999 ? O3 UNL A 201 mHIS^A 134 1.21 49.35 0.71 1.07 48.77 -0.10 0.31 48.74 2.87 0.67 47.56 2.72 0.16 49.67 1.65 -1.21 49.47 1.06 3 0 9.98-999 ?-999 ?-999 ? O1 SO4 A 3 mASP^A 135 0.06 49.31 4.05 -0.05 50.30 3.99 -1.50 48.69 5.80 -2.15 49.70 5.56 -0.05 48.56 5.29 0.86 49.08 6.38 2 0 8.68-999 ?-999 ?-999 ? O2 UNL A 201 mARG^A 136 -1.93 47.68 6.55 -1.27 46.93 6.63 -2.97 47.57 8.69 -2.50 46.52 9.18 -3.24 47.64 7.19 -4.11 46.47 6.69 2 0 -8.10-999 ?-999 ?-999 ? O3 SO4 A 3s mLEU^A 137 -3.28 48.65 9.41 -3.80 49.33 8.89 -4.18 48.94 11.69 -5.02 49.80 11.49 -2.93 48.83 10.81 -2.07 50.10 10.90 3 0 7.39-999 ?-999 ?-999 ? O1 UNL A 201 mTHR^A 138 -4.27 48.03 12.66 -3.61 47.29 12.59 -4.76 49.01 14.83 -3.64 48.83 15.28 -5.29 48.15 13.70 -5.65 46.77 14.30 2 0 9.48-999 ?-999 ?-999 ? O1 UNL A 201 mLEU^A 139 -5.58 49.95 15.27 -6.40 50.05 14.71 -6.50 50.72 17.38 -7.64 50.87 16.92 -5.28 50.75 16.48 -4.86 52.17 16.13 3 0 10.27-999 ?-999 ?-999 ? O1 UNL A 201 mLEU^A 140 -6.25 50.53 18.69 -5.27 50.44 18.88 -7.01 51.57 20.73 -5.86 51.62 21.24 -7.29 50.47 19.73 -7.27 49.16 20.52 3 0 12.23-999 ?-999 ?-999 ? O3 BGOL A 6 mALA^A 141 -8.01 52.39 21.02 -8.83 52.22 20.48 -8.95 53.24 23.10 -10.09 52.87 22.78 -7.89 53.46 22.05 -8.05 54.85 21.43 2 0 10.98-999 ?-999 ?-999 ? O3 AGOL A 6 mVAL^A 142 -8.58 53.47 24.35 -7.62 53.69 24.47 -9.47 54.71 26.26 -8.41 55.37 26.35 -9.54 53.40 25.45 -9.33 52.17 26.37 3 0 11.31-999 ?-999 ?-999 ? O3 AGOL A 6 mGLU^A 143 -10.62 55.03 26.84 -11.35 54.36 26.68 -10.72 55.93 29.12 -11.41 55.03 29.59 -10.81 56.24 27.63 -12.17 56.81 27.33 2 0 11.37-999 ?-999 ?-999 ? O3 AGOL A 6 mARG^A 144 -9.89 56.66 29.84 -9.38 57.33 29.29 -9.70 57.90 31.92 -8.94 58.76 31.47 -9.73 56.51 31.29 -8.47 55.73 31.66 2 0 14.99-999 ?-999 ?-999 ? O3 AGOL A 6 mGLU^A 145 -10.58 58.10 32.90 -11.15 57.31 33.11 -10.85 60.54 32.56 -10.26 61.62 32.68 -10.67 59.40 33.59 -9.45 59.66 34.48 2 0 16.67-999 ?-999 ?-999 ? O3 AGOL A 6 mGLY^A 146 -11.65 60.27 31.51 -12.00 59.33 31.50 -10.94 61.53 29.39 -11.17 62.42 28.54 -11.96 61.27 30.48-999.99-999.99-999.99 1 0 13.74-999 ?-999 ?-999 ? O3 AGOL A 6 mVAL^A 147 -9.83 60.78 29.40 -9.85 60.06 30.09 -8.55 59.70 27.64 -8.72 58.60 28.14 -8.70 60.96 28.49 -7.38 61.14 29.32 3 0 13.76-999 ?-999 ?-999 ? O3 AGOL A 6 mTRP^A 148 -8.29 59.87 26.34 -8.24 60.83 26.06 -6.62 58.62 25.05 -5.90 59.57 24.75 -8.10 58.78 25.42 -8.87 59.03 24.13 3 0 11.73-999 ?-999 ?-999 ? O3 AGOL A 6 mARG^A 149 -6.16 57.36 25.08 -6.79 56.70 25.49 -4.93 55.63 23.89 -5.86 54.87 24.11 -4.86 57.00 24.55 -3.75 56.96 25.61 2 0 -14.00-999 ?-999 ?-999 ? O3 AGOL A 6s mPHE^A 150 -3.93 55.31 23.09 -3.27 56.04 22.92 -3.50 52.92 23.60 -2.67 53.16 24.48 -3.82 53.97 22.52 -2.72 53.85 21.47 3 0 13.54-999 ?-999 ?-999 ? O1 UNL A 201 mILE^A 151 -4.11 51.77 23.45 -4.81 51.81 22.74 -3.17 49.45 23.39 -2.49 48.58 23.93 -3.80 50.55 24.24 -5.04 50.07 25.02 3 0 13.94-999 ?-999 ?-999 ? O1 UNL A 201 mHIS^A 152 -3.32 49.48 22.06 -3.84 50.27 21.71 -2.71 48.86 19.77 -3.55 49.60 19.30 -2.77 48.44 21.22 -3.64 47.18 21.35 3 0 10.78-999 ?-999 ?-999 ? O1 UNL A 201 mGLY^A 153 -1.67 48.38 19.08 -0.98 47.94 19.66 -1.12 47.14 17.06 -0.43 46.38 17.72 -1.56 48.48 17.63-999.99-999.99-999.99 1 0 7.39-999 ?-999 ?-999 ? O1 UNL A 201 mHIS^A 154 -1.50 46.86 15.81 -2.08 47.57 15.39 -1.07 45.96 13.63 -2.05 46.40 13.09 -1.12 45.64 15.13 -2.12 44.52 15.42 3 0 6.45-999 ?-999 ?-999 ? O1 UNL A 201 mASN^A 155 0.08 45.73 13.00 0.78 45.29 13.57 0.59 44.86 10.75 1.25 43.91 11.20 0.30 46.09 11.60 1.44 47.11 11.52 2 0 -4.81-999 ?-999 ?-999 ? O1 UNL A 201s mTHR^A 156 0.11 44.91 9.51 -0.42 45.74 9.35 0.56 44.55 7.14 -0.10 45.52 6.84 0.34 43.88 8.49 -0.89 42.95 8.35 2 0 7.28-999 ?-999 ?-999 ? O2 UNL A 201 mILE^A 157 1.50 44.05 6.34 2.01 43.29 6.74 0.62 44.02 4.08 0.33 42.80 4.11 1.72 44.58 4.99 3.12 44.19 4.47 3 0 8.42-999 ?-999 ?-999 ? O3 UNL A 201 mVAL^A 158 0.02 44.87 3.25 0.31 45.82 3.35 -0.24 43.79 1.09 0.58 44.45 0.46 -0.98 44.40 2.27 -1.87 45.56 1.81 3 0 9.00-999 ?-999 ?-999 ? O3 SO4 A 3 mASN^A 159 -0.54 42.53 0.78 -1.20 42.11 1.39 -0.78 42.21 -1.60 -1.90 41.76 -1.72 0.07 41.86 -0.37 0.12 40.35 -0.15 2 0 7.40-999 ?-999 ?-999 ? O3 UNL B 200 mPRO^A 160 -0.21 42.99 -2.53 0.74 43.24 -2.35 -1.31 42.24 -4.65 -2.28 42.33 -5.41 -1.02 43.39 -3.69 -0.14 44.46 -4.33 3 0 8.89-999 ?-999 ?-999 ? O3 UNL B 200 mASP^A 161 -0.51 41.18 -4.63 0.24 41.24 -3.97 -1.89 39.19 -5.06 -2.46 38.42 -5.84 -0.72 40.03 -5.52 0.52 39.13 -5.57 2 0 6.90-999 ?-999 ?-999 ? O3 UNL B 200 mALA^A 162 -2.26 39.32 -3.79 -1.73 40.01 -3.29 -4.70 39.20 -3.25 -5.72 38.51 -3.16 -3.33 38.53 -3.19 -2.98 38.26 -1.75 2 0 -3.99-999 ?-999 ?-999 ? O1 UNL B 200s mALA^A 163 -4.72 40.52 -3.40 -3.85 40.91 -3.70 -7.16 40.91 -3.96 -8.27 40.84 -3.42 -5.94 41.30 -3.13 -5.66 42.79 -3.28 2 0 6.36-999 ?-999 ?-999 ? O1 UNL B 200 mASN^A 164 -6.96 40.61 -5.25 -6.01 40.64 -5.56 -8.80 38.97 -5.70 -9.95 38.76 -6.09 -8.13 40.27 -6.08 -7.80 40.27 -7.58 2 0 7.60-999 ?-999 ?-999 ? O1 UNL B 200 mASN^A 165 -8.11 38.11 -4.94 -7.19 38.43 -4.71 -9.36 36.90 -3.12 -9.65 35.89 -2.49 -8.67 36.82 -4.48 -7.60 35.73 -4.52 2 0 5.16-999 ?-999 ?-999 ? O1 UNL B 200 mASP^A 166 -9.61 38.12 -2.65 -9.24 38.86 -3.22 -11.81 37.79 -1.64 -12.52 38.32 -2.51 -10.36 38.31 -1.39 -10.38 39.79 -1.04 2 0 6.32-999 ?-999 ?-999 ? O1 UNL B 200 mPRO^A 167 -12.26 36.76 -0.90 -11.65 36.45 -0.17 -14.73 37.09 -0.99 -15.75 36.88 -1.63 -13.56 36.14 -1.17 -13.66 35.02 -0.15 3 0 5.69-999 ?-999 ?-999 ? O4 SO4 A 1 mVAL^A 168 -14.59 38.12 -0.15 -13.69 38.22 0.26 -16.19 39.78 -1.17 -17.34 40.19 -1.26 -15.77 39.00 0.07 -15.62 39.92 1.31 3 0 7.94-999 ?-999 ?-999 ? O4 SO4 A 1 mLEU^A 169 -15.28 39.91 -2.14 -14.39 39.53 -1.91 -16.67 39.84 -4.24 -17.22 40.46 -5.15 -15.58 40.54 -3.44 -14.30 40.66 -4.27 3 0 6.67-999 ?-999 ?-999 ? O4 SO4 A 1 mARG^A 170 -16.98 38.56 -3.97 -16.39 38.13 -3.28 -19.45 37.90 -3.88 -20.45 37.36 -4.37 -18.12 37.89 -4.65 -17.79 36.47 -5.11 2 0 -4.96-999 ?-999 ?-999 ? O4 SO4 A 1s mMETA 171 -19.47 38.52 -2.69 -18.59 38.92 -2.44 -21.66 39.60 -2.52 -21.23 40.59 -3.14 -20.68 38.61 -1.86 -20.31 39.02 -0.41 2 0 8.44-999 ?-999 ?-999 ? O4 SO4 A 1 mLYS^A 172 -22.97 39.31 -2.38 -23.09 38.45 -1.89 -24.39 39.86 -4.35 -25.00 38.86 -4.70 -24.11 40.13 -2.88 -23.91 41.64 -2.62 2 0 10.87-999 ?-999 ?-999 ? O2 SO4 A 1 mGLY^B 30 -8.48 36.57 35.88 -7.69 35.96 35.93 -10.81 37.00 34.93 -10.70 36.01 34.19 -9.66 37.48 35.81-999.99-999.99-999.99 1 0 21.40-999 ?-999 ?-999 ? O3 SO4 B 2 mGLU^B 31 -11.88 37.78 34.91 -11.75 38.61 35.44 -12.93 37.57 32.67 -13.33 36.70 31.89 -13.12 37.46 34.19 -14.26 38.38 34.67 2 0 20.84-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^B 32 -12.35 38.70 32.26 -12.10 39.34 32.98 -11.17 37.96 30.25 -11.42 37.49 29.11 -12.12 38.96 30.86-999.99-999.99-999.99 1 0 18.93-999 ?-999 ?-999 ? O4 SO4 B 5 mTHR^B 33 -10.11 37.63 31.00 -10.07 38.08 31.89 -9.79 35.31 30.43 -9.61 34.67 29.42 -9.12 36.68 30.56 -7.80 36.71 31.46 2 0 18.25-999 ?-999 ?-999 ? O3 SO4 B 2 mASP^B 34 -10.57 34.88 31.44 -10.65 35.50 32.22 -12.20 33.48 30.14 -12.23 32.49 29.42 -11.22 33.55 31.33 -12.02 33.13 32.58 2 0 20.45-999 ?-999 ?-999 ? O4 SO4 B 5 mALA^B 35 -12.96 34.54 29.91 -12.80 35.30 30.54 -13.27 34.51 27.44 -13.63 33.70 26.58 -13.94 34.56 28.82 -14.80 35.81 28.90 2 0 16.62-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 36 -12.22 35.31 27.27 -11.97 35.87 28.06 -10.76 33.97 25.76 -10.66 33.51 24.65 -11.53 35.30 25.99 -10.66 36.55 25.74 3 0 16.59-999 ?-999 ?-999 ? O4 SO4 B 5 mGLN^B 37 -10.23 33.37 26.83 -10.30 33.89 27.67 -10.56 31.02 26.09 -10.17 30.26 25.20 -9.59 32.04 26.72 -9.10 31.57 28.10 2 0 17.51-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 38 -11.82 31.02 26.54 -12.01 31.70 27.25 -13.15 30.40 24.54 -13.26 29.47 23.74 -12.83 30.10 26.00 -14.11 30.15 26.84 2 0 17.31-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^B 39 -13.29 31.69 24.19 -13.23 32.34 24.95 -12.37 31.64 21.87 -12.59 31.21 20.73 -13.53 32.07 22.79 -13.75 33.57 22.68 3 0 14.44-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 40 -11.13 31.79 22.35 -11.10 32.21 23.26 -9.95 29.88 21.35 -9.71 29.45 20.23 -9.94 31.38 21.58 -8.63 31.85 22.30 3 0 12.93-999 ?-999 ?-999 ? O1 UNL B 201 mGLN^B 41 -10.24 29.09 22.37 -10.43 29.56 23.24 -11.36 27.29 21.17 -11.13 26.42 20.32 -10.28 27.64 22.19 -10.55 26.93 23.50 2 0 15.12-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 42 -12.49 27.98 21.21 -12.52 28.69 21.92 -13.23 28.06 18.84 -13.54 27.33 17.90 -13.60 27.70 20.28 -14.89 28.44 20.74 2 0 14.92-999 ?-999 ?-999 ? O1 UNL B 201 mTYR^B 43 -12.53 29.18 18.68 -12.35 29.68 19.53 -11.16 28.56 16.74 -11.38 28.14 15.59 -12.09 29.61 17.36 -11.39 30.99 17.43 3 0 11.15-999 ?-999 ?-999 ? O1 UNL B 201 mPHE^B 44 -10.16 28.13 17.51 -10.13 28.50 18.44 -9.80 25.80 16.73 -9.49 25.15 15.74 -9.19 27.18 16.95 -7.85 27.29 17.69 3 0 11.24-999 ?-999 ?-999 ? O1 UNL B 201 mTHR^B 45 -10.74 25.39 17.58 -10.90 25.99 18.36 -12.29 24.23 16.02 -12.24 23.30 15.22 -11.46 24.15 17.33 -12.31 23.76 18.55 2 0 14.49-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 46 -12.97 25.35 15.79 -12.90 26.03 16.52 -12.83 25.49 13.33 -13.15 24.86 12.32 -13.74 25.55 14.55 -14.51 26.88 14.56 2 0 13.26-999 ?-999 ?-999 ? O1 UNL B 201 mTRP^B 47 -11.69 26.16 13.43 -11.59 26.67 14.28 -10.20 24.73 12.05 -10.23 24.23 10.90 -10.69 26.15 12.34 -9.49 27.03 12.73 3 0 10.58-999 ?-999 ?-999 ? O1 UNL B 201 mASN^B 48 -9.67 24.09 13.08 -9.79 24.56 13.96 -9.89 21.65 12.56 -9.42 20.65 11.98 -8.99 22.81 12.91 -8.14 22.50 14.15 2 0 13.23-999 ?-999 ?-999 ? O1 UNL B 201 mTHR^B 49 -11.17 21.73 12.93 -11.40 22.56 13.43 -12.96 21.04 11.37 -13.86 20.27 11.05 -12.14 20.68 12.61 -13.05 20.36 13.81 2 0 16.10-999 ?-999 ?-999 ? O1 UNL B 201 mASN^B 50 -12.61 22.12 10.65 -11.82 22.60 11.02 -14.82 22.72 9.70 -15.67 22.12 8.99 -13.31 22.56 9.44 -13.01 21.59 8.28 2 0 14.69-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 51 -15.12 23.49 10.74 -14.33 23.86 11.21 -16.69 25.27 11.16 -16.98 25.85 12.20 -16.50 23.76 11.15 -16.78 23.15 12.54 2 0 15.61-999 ?-999 ?-999 ? O1 UNL B 201 mPRO^B 52 -16.53 25.93 9.98 -16.34 25.37 9.18 -18.03 27.93 10.27 -18.11 29.10 10.63 -16.64 27.37 9.93 -16.21 27.70 8.49 3 0 13.19-999 ?-999 ?-999 ? O1 UNL B 201 mGLU^B 53 -19.07 27.09 10.21 -18.84 26.20 9.83 -20.47 27.84 12.16 -21.45 28.41 12.62 -20.42 27.47 10.65 -21.43 26.35 10.36 2 0 12.40-999 ?-999 ?-999 ? O1 SO4 B 5 mARG^B 54 -19.44 27.46 12.92 -18.75 26.92 12.44 -18.81 29.18 14.56 -18.89 29.66 15.68 -19.35 27.79 14.33 -18.48 26.78 15.07 2 0 11.78-999 ?-999 ?-999 ? O1 SO4 B 5 mPHE^B 55 -18.22 29.82 13.56 -18.20 29.33 12.69 -18.70 32.22 14.08 -18.45 33.14 14.86 -17.65 31.17 13.79 -16.76 31.67 12.65 3 0 10.78-999 ?-999 ?-999 ? O1 SO4 B 5 mALA^B 56 -19.89 32.11 13.49 -19.99 31.29 12.93 -21.31 33.39 15.15 -21.59 34.51 15.58 -20.92 33.16 13.69 -22.14 32.89 12.85 2 0 7.07-999 ?-999 ?-999 ? O1 SO4 B 5 mGLU^B 57 -21.23 32.33 15.92 -20.93 31.53 15.41 -20.51 33.02 18.23 -20.77 33.39 19.36 -21.52 32.28 17.33 -21.56 30.79 17.73 2 0 7.11-999 ?-999 ?-999 ? O1 SO4 B 5 mILE^B 58 -19.30 33.16 17.72 -19.21 32.83 16.78 -17.76 35.16 18.15 -16.80 35.68 18.72 -18.21 33.77 18.55 -17.02 32.83 18.75 3 0 8.56-999 ?-999 ?-999 ? O4 SO4 B 5 mPHE^B 59 -18.50 35.76 17.22 -19.20 35.16 16.83 -19.58 37.94 17.02 -20.68 37.45 16.80 -18.32 37.13 16.81 -17.96 37.24 15.32 3 0 7.16-999 ?-999 ?-999 ? O4 SO4 B 5 mTRP^B 60 -19.42 39.20 17.38 -18.49 39.44 17.67 -20.80 40.52 15.90 -19.89 40.48 15.05 -20.51 40.15 17.36 -20.15 41.44 18.13 3 0 5.18-999 ?-999 ?-999 ? O4 SO4 B 5 mPRO^B 61 -22.03 40.94 15.59 -22.67 40.98 16.36 -21.50 42.40 13.61 -21.23 42.39 12.41 -22.36 41.30 14.19 -23.82 41.75 14.29 3 0 -5.26-999 ?-999 ?-999 ? O4 SO4 B 5s mASP^B 62 -21.12 43.33 14.46 -21.48 43.17 15.38 -18.76 44.16 14.23 -17.96 45.08 14.26 -20.27 44.47 14.13 -20.66 45.71 14.94 2 0 8.60-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^B 63 -18.36 42.89 14.23 -19.10 42.21 14.20 -16.23 42.90 12.98 -16.85 43.20 11.93 -16.96 42.54 14.26-999.99-999.99-999.99 1 0 9.88-999 ?-999 ?-999 ? O4 SO4 B 5 mSER^B 64 -14.91 42.90 13.06 -14.59 42.73 13.99 -12.81 42.24 12.01 -12.57 41.57 13.03 -14.03 43.13 11.92 -13.67 44.62 11.84 2 0 11.23-999 ?-999 ?-999 ? O1 UNL B 201 mTRP^B 65 -12.04 42.22 10.92 -12.32 42.84 10.19 -9.89 41.85 9.81 -10.30 42.40 8.78 -10.88 41.34 10.83 -11.33 39.92 10.40 3 0 -7.66-999 ?-999 ?-999 ? O1 UNL B 201s mVAL^B 66 -8.62 41.62 10.08 -8.49 41.25 11.00 -6.65 40.61 9.10 -6.20 40.15 10.13 -7.52 41.88 9.13 -6.68 43.11 9.47 3 0 6.68-999 ?-999 ?-999 ? O1 UNL B 201 mASN^B 67 -6.51 40.01 7.90 -6.96 40.49 7.14 -4.28 39.01 7.43 -3.82 40.15 7.32 -5.76 38.77 7.75 -6.48 37.79 6.79 2 0 3.75-999 ?-999 ?-999 ? O2 UNL B 201s mVAL^B 68 -3.56 37.90 7.24 -4.11 37.07 7.21 -1.58 38.63 5.86 -0.39 38.95 5.80 -2.09 37.90 7.10 -1.43 36.51 7.15 3 0 4.07-999 ?-999 ?-999 ? O3 UNL B 201s mVAL^B 69 -2.46 38.83 4.88 -3.36 38.44 5.04 -2.81 40.94 3.62 -2.77 41.61 2.58 -2.11 39.57 3.66 -2.33 38.75 2.35 3 0 -5.56-999 ?-999 ?-999 ? O6 UNL B 200s mGLY^B 70 -3.37 41.39 4.75 -3.36 40.75 5.51 -5.38 42.84 4.32 -5.87 43.95 4.18 -3.96 42.71 4.84-999.99-999.99-999.99 1 0 7.66-999 ?-999 ?-999 ? O3 SO4 A 3 mMETB 71 -6.07 41.74 4.01 -5.54 40.89 4.07 -8.26 42.25 4.86 -8.04 41.71 5.95 -7.48 41.80 3.63 -8.02 40.45 3.14 2 0 -5.98-999 ?-999 ?-999 ? O3 SO4 A 3s mHIS^B 72 -9.14 43.20 4.66 -9.20 43.45 3.69 -11.41 43.44 5.52 -12.02 43.80 4.52 -9.96 43.82 5.71 -9.75 45.34 5.68 3 0 4.97-999 ?-999 ?-999 ? O3 SO4 A 3 mTRP^B 73 -11.94 42.68 6.49 -11.31 42.43 7.22 -14.10 43.07 7.50 -13.69 43.25 8.66 -13.31 42.26 6.49 -13.39 40.76 6.73 3 0 7.58-999 ?-999 ?-999 ? O2 SO4 A 3 mARG^B 74 -15.26 43.52 7.04 -15.50 43.12 6.15 -17.45 43.81 8.02 -18.23 43.50 7.12 -16.12 44.48 7.71 -16.34 45.69 6.80 2 0 -8.70-999 ?-999 ?-999 ? O2 SO4 A 3s mGLY^B 75 -17.70 43.57 9.30 -16.98 43.87 9.93 -18.74 41.42 9.81 -17.95 40.82 9.07 -18.91 42.94 9.75-999.99-999.99-999.99 1 0 10.97-999 ?-999 ?-999 ? O4 SO4 B 5 mARG^B 76 -19.55 40.79 10.68 -20.19 41.37 11.18 -19.76 38.57 9.59 -19.14 37.53 9.34 -19.47 39.36 10.86 -20.42 38.91 11.97 2 0 -8.77-999 ?-999 ?-999 ? O1 SO4 B 5s mASP^B 77 -20.72 39.03 8.79 -21.14 39.89 9.07 -19.84 38.11 6.69 -19.55 37.02 6.17 -21.07 38.25 7.59 -22.23 38.87 6.82 2 0 9.74-999 ?-999 ?-999 ? O1 SO4 B 5 mGLN^B 78 -19.10 39.19 6.54 -19.47 40.00 6.99 -16.75 38.24 6.39 -16.12 37.42 5.70 -17.83 39.15 5.76 -17.26 40.55 5.54 2 0 11.16-999 ?-999 ?-999 ? O2 SO4 A 3 mILE^B 79 -16.59 38.37 7.71 -17.19 39.04 8.15 -15.89 36.07 8.21 -14.99 35.30 7.86 -15.60 37.57 8.42 -15.61 37.87 9.94 3 0 9.79-999 ?-999 ?-999 ? O1 UNL B 201 mVAL^B 80 -17.14 35.68 8.40 -17.79 36.41 8.62 -17.44 33.81 6.84 -16.96 32.71 6.57 -17.51 34.28 8.31 -18.90 34.02 8.90 3 0 11.51-999 ?-999 ?-999 ? O1 UNL B 201 mPHE^B 81 -17.91 34.64 5.91 -18.29 35.49 6.27 -16.44 34.01 4.04 -16.17 33.01 3.38 -17.88 34.29 4.50 -18.50 35.37 3.65 3 0 11.44-999 ?-999 ?-999 ? O4 SO4 A 1 mALA^B 82 -15.51 34.89 4.42 -15.85 35.66 4.96 -13.45 33.52 4.72 -12.73 32.74 4.09 -14.11 34.70 4.03 -13.31 35.99 4.30 2 0 8.72-999 ?-999 ?-999 ? O8 UNL B 200 mHIS^B 83 -13.68 33.36 6.03 -14.25 34.08 6.45 -13.60 30.90 6.15 -12.84 29.95 5.98 -13.12 32.20 6.77 -13.47 32.21 8.26 3 0 8.26-999 ?-999 ?-999 ? O1 UNL B 201 mTHR^B 84 -14.89 30.86 5.82 -15.37 31.71 6.04 -14.91 29.43 3.83 -14.52 28.28 3.55 -15.54 29.70 5.21 -17.06 29.87 5.10 2 0 11.31-999 ?-999 ?-999 ? O8 UNL B 200 mALA^B 85 -14.78 30.46 2.99 -15.09 31.34 3.36 -12.82 29.72 1.68 -12.50 28.82 0.89 -14.24 30.30 1.66 -14.28 31.63 0.91 2 0 9.29-999 ?-999 ?-999 ? O4 SO4 A 1 mPHE^B 86 -11.98 30.24 2.56 -12.37 30.95 3.14 -10.49 28.40 3.30 -9.66 27.59 2.89 -10.60 29.77 2.64 -9.69 30.81 3.31 3 0 -6.78-999 ?-999 ?-999 ? O8 UNL B 200s mLEU^B 87 -11.32 28.11 4.32 -11.91 28.86 4.62 -11.79 25.69 3.93 -11.36 24.54 4.05 -11.32 26.76 4.91 -12.13 26.69 6.23 3 0 9.76-999 ?-999 ?-999 ? O8 UNL B 200 mLYS^B 88 -12.67 26.03 2.99 -12.99 26.97 3.08 -12.05 24.86 0.87 -12.08 23.82 0.20 -13.13 25.11 1.92 -14.37 25.71 1.23 2 0 11.91-999 ?-999 ?-999 ? O8 UNL B 200 mTHR^B 89 -11.11 25.80 0.72 -11.18 26.54 1.38 -8.68 25.64 0.26 -8.26 24.56 0.67 -10.09 25.75 -0.31 -10.23 26.94 -1.30 2 0 10.09-999 ?-999 ?-999 ? O8 UNL B 200 mILE^B 90 -7.96 26.76 0.33 -8.49 27.59 0.15 -6.20 26.21 2.04 -5.09 25.70 2.26 -6.52 26.74 0.65 -5.86 28.13 0.42 3 0 7.84-999 ?-999 ?-999 ? O8 UNL B 200 mPHE^B 91 -7.12 26.35 3.00 -7.97 26.78 2.70 -7.61 24.62 4.78 -7.62 24.27 5.97 -6.88 25.89 4.38 -7.22 27.00 5.40 3 0 8.59-999 ?-999 ?-999 ? O7 UNL B 200 mLYS^B 92 -8.14 23.88 3.81 -7.97 24.22 2.89 -8.09 21.65 4.96 -8.67 20.99 5.83 -8.90 22.66 4.12 -9.46 22.05 2.83 2 0 12.17-999 ?-999 ?-999 ? O8 UNL B 200 mASP^B 93 -6.78 21.56 4.73 -6.48 22.16 3.98 -4.85 21.42 6.34 -3.90 20.80 6.86 -5.87 20.67 5.48 -5.11 19.78 4.49 2 0 13.63-999 ?-999 ?-999 ? O7 UNL B 200 mCYH^B 94 -5.06 22.72 6.55 -5.95 23.04 6.22 -4.47 23.85 8.65 -5.41 24.61 8.92 -4.10 23.59 7.20 -4.00 24.91 6.42 2 0 11.13-999 ?-999 ?-999 ? O7 UNL B 200 mLYS^B 95 -3.77 23.20 9.56 -3.05 22.62 9.18 -3.29 24.48 11.61 -2.24 24.90 11.13 -4.04 23.35 11.00 -3.71 22.04 11.73 2 0 12.13-999 ?-999 ?-999 ? O3 UNL B 201 mGLN^B 96 -3.87 25.02 12.69 -4.77 24.64 12.90 -3.12 25.51 14.91 -4.11 25.07 15.53 -3.27 26.07 13.49 -4.09 27.34 13.42 2 0 10.39-999 ?-999 ?-999 ? O1 UNL B 201 mGLU^B 97 -1.89 25.49 15.41 -1.20 25.87 14.79 -1.38 26.15 17.67 -0.50 26.96 17.43 -1.59 24.95 16.74 -0.31 24.10 16.72 2 0 13.29-999 ?-999 ?-999 ? O1 UNL B 201 mLEU^B 98 -2.12 26.21 18.78 -2.83 25.51 18.84 -0.58 27.00 20.54 -0.31 25.86 20.99 -1.89 27.24 19.81 -3.02 27.23 20.84 3 0 13.26-999 ?-999 ?-999 ? O3 SO4 B 2 mVAL^B 99 0.25 28.02 20.66 -0.07 28.85 20.20 1.35 28.73 22.71 1.59 28.20 23.78 1.50 27.95 21.40 2.69 28.51 20.58 3 0 10.16-999 ?-999 ?-999 ? O3 SO4 B 2 mTHR^B 100 0.96 30.00 22.61 0.77 30.30 21.67 -0.38 31.80 23.60 -0.65 32.28 22.49 0.82 30.87 23.76 2.12 31.73 23.92 2 0 8.43-999 ?-999 ?-999 ? O3 SO4 B 2 mILE^B 101 -1.06 32.09 24.71 -0.78 31.56 25.51 -1.66 34.08 25.85 -1.49 33.69 27.00 -2.10 33.07 24.77 -3.49 32.50 25.14 3 0 10.19-999 ?-999 ?-999 ? O3 SO4 B 2 mGLU^B 102 -1.55 35.35 25.48 -1.70 35.50 24.50 -2.45 37.33 26.43 -2.60 38.22 25.58 -1.25 36.43 26.42 0.03 37.19 26.07 2 0 9.40-999 ?-999 ?-999 ? O3 SO4 B 2 mALA^B 103 -3.35 37.09 27.37 -3.08 36.37 28.01 -4.60 38.69 28.67 -4.08 38.37 29.73 -4.60 37.79 27.47 -5.78 36.77 27.60 2 0 13.03-999 ?-999 ?-999 ? O3 SO4 B 2 mARG^B 104 -5.27 39.82 28.54 -5.68 39.94 27.63 -6.66 41.64 29.45 -7.17 41.85 28.36 -5.41 40.79 29.61 -4.16 41.69 29.69 2 0 15.28-999 ?-999 ?-999 ? O3 SO4 B 2 mTHR^B 105 -7.13 42.16 30.57 -6.69 41.81 31.40 -7.61 44.52 30.17 -6.49 44.89 30.57 -8.19 43.16 30.57 -8.85 43.19 31.94 2 0 18.85-999 ?-999 ?-999 ? O3 SO4 B 2 mILE^B 106 -8.33 45.26 29.33 -9.13 44.79 28.97 -8.99 47.71 29.35 -8.66 48.88 29.33 -7.97 46.61 28.95 -7.64 46.73 27.42 3 0 17.80-999 ?-999 ?-999 ? O3 AGOL A 6 mALA^B 107 -10.22 47.29 29.65 -10.33 46.31 29.51 -12.35 47.23 30.72 -12.35 46.04 30.42 -11.31 48.16 30.14 -11.91 48.96 28.99 2 0 16.12-999 ?-999 ?-999 ? O3 AGOL A 6 mPRO^B 108 -13.29 47.72 31.56 -13.21 48.68 31.82 -15.11 46.26 30.80 -15.48 47.03 29.88 -14.33 46.83 32.00 -15.23 47.72 32.86 3 0 17.47-999 ?-999 ?-999 ? O3 AGOL A 6 mGLY^B 109 -15.25 44.95 30.75 -14.87 44.45 31.54 -15.11 44.25 28.33 -15.70 44.04 27.27 -15.90 44.33 29.63-999.99-999.99-999.99 1 0 16.62-999 ?-999 ?-999 ? O1 BGOL A 6 mSER^B 110 -13.80 44.47 28.40 -13.47 44.67 29.32 -11.66 43.63 27.52 -10.92 44.00 28.46 -12.92 44.41 27.20 -12.55 45.81 26.71 2 0 15.70-999 ?-999 ?-999 ? O1 BGOL A 6 mALA^B 111 -11.37 42.59 26.73 -12.02 42.44 25.99 -9.46 41.59 25.61 -10.07 41.38 24.55 -10.20 41.74 26.93 -10.64 40.36 27.46 2 0 18.25-999 ?-999 ?-999 ? O4 SO4 B 5 mLEU^B 112 -8.15 41.71 25.68 -7.83 41.81 26.62 -6.30 40.53 24.71 -5.66 40.38 25.74 -7.26 41.69 24.54 -6.53 43.03 24.48 3 0 15.51-999 ?-999 ?-999 ? O2 SO4 B 2 mALA^B 113 -6.14 39.74 23.65 -6.74 39.96 22.88 -4.25 38.80 22.45 -4.69 39.15 21.34 -5.16 38.66 23.65 -5.85 37.28 23.59 2 0 12.66-999 ?-999 ?-999 ? O2 SO4 B 2 mVAL^B 114 -2.98 38.53 22.69 -2.78 38.48 23.67 -1.64 36.83 21.68 -1.17 36.32 22.70 -1.97 38.34 21.62 -0.76 39.23 21.75 3 0 9.22-999 ?-999 ?-999 ? O2 SO4 B 2 mVAL^B 115 -1.99 36.14 20.61 -2.36 36.71 19.87 -0.75 34.35 19.53 -0.64 34.94 18.46 -1.87 34.70 20.49 -3.18 34.11 19.96 3 0 9.34-999 ?-999 ?-999 ? O2 SO4 B 2 mTHR^B 116 0.10 33.41 19.94 -0.06 33.12 20.89 0.70 31.48 18.70 0.30 30.69 19.59 1.17 32.87 19.10 2.49 32.81 19.80 2 0 7.58-999 ?-999 ?-999 ? O2 SO4 B 2 mLEU^B 117 0.69 31.21 17.40 1.03 31.97 16.84 1.24 29.47 15.80 2.01 30.28 15.29 0.25 29.93 16.84 -1.11 30.03 16.14 3 0 10.81-999 ?-999 ?-999 ? O2 SO4 B 2 mILE^B 118 1.20 28.18 15.51 0.60 27.64 16.09 0.97 27.14 13.37 0.08 26.36 13.66 1.99 27.61 14.42 2.85 26.43 14.84 3 0 12.13-999 ?-999 ?-999 ? O2 UNL B 201 mGLN^B 119 1.11 27.69 12.17 1.88 28.32 12.11 0.98 26.51 10.06 2.17 26.74 9.76 0.23 27.41 11.04 -0.23 28.71 10.35 2 0 9.75-999 ?-999 ?-999 ? O3 UNL B 201 mASP^B 120 0.28 25.51 9.57 -0.65 25.42 9.92 1.12 25.35 7.26 0.54 26.40 6.99 0.84 24.61 8.58 -0.12 23.45 8.25 2 0 11.70-999 ?-999 ?-999 ? O6 UNL B 200 mALA^B 121 1.99 24.78 6.45 2.48 24.00 6.86 0.89 25.17 4.33 0.01 24.37 4.62 2.22 25.24 5.10 3.29 24.38 4.39 2 0 10.54-999 ?-999 ?-999 ? O6 UNL B 200 mTYR^B 122 0.79 26.00 3.31 1.58 26.61 3.21 0.04 26.71 1.10 1.12 27.28 0.99 -0.34 26.03 2.40 -1.53 26.74 3.05 3 0 -8.56-999 ?-999 ?-999 ? O6 UNL B 200s mVAL^B 123 -0.86 26.64 0.13 -1.67 26.12 0.39 -1.74 28.30 -1.35 -2.95 28.05 -1.11 -0.66 27.25 -1.20 -0.72 26.19 -2.33 3 0 7.99-999 ?-999 ?-999 ? O5 UNL B 200 mTHR^B 124 -1.36 29.50 -1.75 -0.37 29.57 -1.93 -3.20 30.37 -3.15 -2.90 29.52 -3.98 -2.30 30.59 -1.92 -1.58 31.94 -2.07 2 0 -4.50-999 ?-999 ?-999 ? O3 UNL B 200s mPRO^B 125 -4.30 31.14 -3.24 -4.43 31.81 -2.51 -4.52 31.03 -5.77 -4.77 30.24 -6.69 -5.20 30.91 -4.41 -6.26 31.99 -4.21 3 0 -5.32-999 ?-999 ?-999 ? O1 UNL B 200s mASP^B 126 -3.63 32.02 -5.84 -3.57 32.57 -5.00 -1.62 31.28 -7.25 -0.98 31.32 -8.30 -2.80 32.27 -7.04 -2.34 33.74 -7.10 2 0 6.47-999 ?-999 ?-999 ? O3 UNL B 200 mGLY^B 127 -1.31 30.42 -6.28 -1.82 30.56 -5.44 1.04 29.53 -5.79 1.92 28.71 -6.05 -0.30 29.36 -6.45-999.99-999.99-999.99 1 0 8.08-999 ?-999 ?-999 ? O3 UNL B 200 mARG^B 128 1.13 30.47 -4.85 0.29 31.01 -4.71 2.44 29.73 -2.90 1.48 29.58 -2.15 2.38 30.67 -4.11 2.53 32.11 -3.67 2 0 -7.26-999 ?-999 ?-999 ? O3 UNL B 200s mGLN^B 129 3.61 29.12 -2.69 4.32 29.32 -3.37 4.12 29.10 -0.33 5.08 29.90 -0.35 3.81 28.25 -1.55 4.98 27.30 -1.78 2 0 9.36-999 ?-999 ?-999 ? O3 UNL B 200 mMETB 130 3.33 28.94 0.72 2.54 28.35 0.53 4.09 28.48 2.98 3.51 27.39 3.07 3.58 29.57 2.02 2.32 30.18 2.59 2 0 8.01-999 ?-999 ?-999 ? O5 UNL B 200 mPRO^B 131 5.22 28.75 3.64 5.63 29.65 3.48 5.08 27.70 5.88 4.35 28.62 6.26 5.78 27.76 4.53 7.20 28.29 4.79 3 0 10.99-999 ?-999 ?-999 ? O6 UNL B 200 mARG^B 132 5.29 26.59 6.58 5.74 25.85 6.08 5.53 27.69 8.67 6.72 28.00 8.43 4.88 26.48 7.97 5.36 25.16 8.57 2 0 12.09-999 ?-999 ?-999 ? O6 UNL B 200 mALA^B 133 4.79 28.36 9.55 3.87 27.99 9.68 4.51 29.79 11.49 3.41 29.26 11.64 5.29 29.54 10.24 5.18 30.78 9.33 2 0 11.81-999 ?-999 ?-999 ? O3 UNL B 201 mHIS^B 134 5.12 30.54 12.41 6.10 30.68 12.26 3.66 32.33 13.03 4.18 33.07 12.19 4.38 31.08 13.52 5.30 31.47 14.67 3 0 10.03-999 ?-999 ?-999 ? O1 SO4 B 2 mASP^B 135 2.44 32.52 13.55 2.11 31.75 14.08 1.48 34.40 14.72 1.45 33.74 15.76 1.66 33.73 13.36 0.27 33.46 12.80 2 0 8.72-999 ?-999 ?-999 ? O1 UNL B 201 mARG^B 136 1.29 35.71 14.68 1.35 36.08 13.76 -0.34 37.17 15.61 -0.49 38.02 14.74 1.03 36.54 15.86 2.12 37.59 16.08 2 0 -8.11-999 ?-999 ?-999 ? O2 SO4 B 2s mLEU^B 137 -1.33 36.74 16.40 -1.02 36.16 17.15 -3.26 37.89 17.36 -3.26 37.41 18.52 -2.71 37.08 16.18 -3.51 35.79 16.02 3 0 7.39-999 ?-999 ?-999 ? O1 UNL B 201 mTHR^B 138 -3.79 39.06 17.05 -3.61 39.34 16.11 -5.98 39.43 17.98 -6.58 39.34 16.90 -4.55 39.88 18.01 -4.47 41.39 17.68 2 0 9.43-999 ?-999 ?-999 ? O1 UNL B 201 mLEU^B 139 -6.56 39.18 19.15 -5.92 39.17 19.92 -8.52 39.90 20.37 -7.94 40.01 21.44 -7.99 38.96 19.29 -8.31 37.51 19.60 3 0 10.23-999 ?-999 ?-999 ? O1 UNL B 201 mLEU^B 140 -9.63 40.55 20.09 -9.99 40.32 19.19 -11.68 41.06 21.24 -12.43 40.87 20.27 -10.26 41.51 21.02 -10.25 42.92 20.43 3 0 13.36-999 ?-999 ?-999 ? O1 UNL B 201 mALA^B 141 -12.03 40.85 22.52 -11.30 41.00 23.18 -14.02 41.52 23.78 -13.34 42.14 24.59 -13.39 40.44 22.92 -13.35 39.12 23.65 2 0 13.37-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL^B 142 -15.31 41.73 23.59 -15.72 41.20 22.85 -17.32 41.96 24.94 -17.87 41.04 24.30 -16.07 42.67 24.41 -16.42 43.99 23.71 3 0 12.45-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^B 143 -17.73 42.38 26.14 -17.17 43.13 26.50 -20.08 42.69 26.65 -20.02 43.92 26.84 -18.88 41.81 26.86 -18.56 41.71 28.34 2 0 12.03-999 ?-999 ?-999 ? O4 SO4 B 5 mARG^B 144 -21.21 42.10 26.30 -21.08 41.12 26.14 -23.57 41.90 26.80 -23.71 40.71 26.45 -22.50 42.78 26.15 -22.85 43.03 24.67 2 0 10.27-999 ?-999 ?-999 ? O4 SO4 B 5 mGLU^B 145 -24.27 42.47 27.77 -24.00 43.42 27.96 -24.86 40.39 29.01 -25.57 39.39 28.84 -25.33 41.76 28.50 -26.60 41.69 27.65 2 0 11.68-999 ?-999 ?-999 ? O4 SO4 B 5 mGLY^B 146 -23.66 40.39 29.59 -23.17 41.26 29.54 -22.46 38.20 29.38 -21.99 37.18 29.90 -23.12 39.23 30.24-999.99-999.99-999.99 1 0 13.12-999 ?-999 ?-999 ? O4 SO4 B 5 mVAL^B 147 -22.44 38.41 28.06 -22.87 39.27 27.79 -20.67 38.11 26.40 -20.75 39.26 26.00 -21.84 37.47 27.11 -22.91 36.95 26.08 3 0 10.41-999 ?-999 ?-999 ? O4 SO4 B 5 mTRP^B 148 -19.60 37.35 26.22 -19.68 36.44 26.63 -18.36 37.23 24.10 -18.63 36.04 23.90 -18.43 37.82 25.49 -17.13 37.43 26.22 3 0 10.71-999 ?-999 ?-999 ? O4 SO4 B 5 mARG^B 149 -17.98 38.04 23.12 -17.93 39.00 23.40 -16.53 38.42 21.22 -16.24 39.50 21.75 -17.66 37.57 21.77 -18.84 37.63 20.78 2 0 -8.91-999 ?-999 ?-999 ? O4 SO4 B 5s mPHE^B 150 -15.88 37.93 20.17 -16.14 37.01 19.90 -15.52 39.89 18.73 -16.55 39.73 18.05 -14.88 38.72 19.50 -14.10 37.92 18.47 3 0 10.70-999 ?-999 ?-999 ? O4 SO4 B 5 mILE^B 151 -14.87 41.05 18.83 -14.13 41.04 19.51 -14.14 42.41 16.91 -14.43 43.12 15.94 -15.19 42.22 18.03 -15.35 43.48 18.91 3 0 10.90-999 ?-999 ?-999 ? O4 SO4 B 5 mHIS^B 152 -12.94 41.88 17.06 -12.83 41.33 17.89 -10.79 41.08 16.19 -10.47 40.58 17.28 -11.89 42.10 16.08 -11.31 43.49 16.31 3 0 10.79-999 ?-999 ?-999 ? O1 UNL B 201 mGLY^B 153 -10.16 40.79 15.06 -10.61 41.17 14.25 -8.02 40.57 13.93 -8.48 41.21 12.98 -8.94 40.00 14.99-999.99-999.99-999.99 1 0 7.42-999 ?-999 ?-999 ? O1 UNL B 201 mHIS^B 154 -6.73 40.42 14.15 -6.52 39.94 15.00 -4.54 39.94 13.28 -3.98 39.72 14.34 -5.72 40.91 13.21 -5.35 42.33 13.59 3 0 6.47-999 ?-999 ?-999 ? O1 UNL B 201 mASN^B 155 -4.13 39.40 12.13 -4.60 39.73 11.31 -1.91 38.89 11.26 -2.07 39.57 10.24 -3.09 38.40 12.09 -3.64 37.09 11.48 2 0 -4.84-999 ?-999 ?-999 ? O1 UNL B 201s mTHR^B 156 -0.71 38.51 11.71 -0.78 38.03 12.58 1.47 37.55 11.10 1.53 36.91 12.15 0.57 38.79 11.02 1.31 39.98 11.63 2 0 7.53-999 ?-999 ?-999 ? O2 UNL B 201 mILE^B 157 2.13 37.22 10.00 1.93 37.78 9.20 4.35 36.56 10.71 4.85 37.65 10.46 3.07 36.12 10.01 3.38 35.65 8.57 3 0 8.41-999 ?-999 ?-999 ? O3 UNL B 201 mVAL^B 158 4.85 35.72 11.61 4.29 34.91 11.77 7.27 35.62 11.31 7.37 34.47 10.86 6.12 35.98 12.28 6.28 35.18 13.57 3 0 9.00-999 ?-999 ?-999 ? O2 SO4 B 2 mASN^B 159 8.09 36.60 10.98 7.83 37.49 11.37 10.40 35.88 11.00 10.92 36.64 11.84 9.26 36.39 10.12 9.64 37.68 9.40 2 0 7.31-999 ?-999 ?-999 ? O3 SO4 A 4 mPRO^B 160 10.82 34.61 10.84 10.38 34.08 10.11 13.27 34.70 11.46 14.06 34.76 12.41 11.85 34.08 11.70 11.83 32.58 11.36 3 0 8.01-999 ?-999 ?-999 ? O3 SO4 A 4 mASP^B 161 13.50 35.18 10.24 12.73 35.04 9.61 14.90 37.19 10.58 15.99 37.56 11.02 14.76 35.84 9.87 14.85 36.12 8.37 2 0 -4.55-999 ?-999 ?-999 ? O2 SO4 A 4s mALA^B 162 13.79 37.93 10.67 12.99 37.50 10.25 13.82 39.22 12.83 14.26 40.21 13.43 13.76 39.24 11.30 12.48 39.97 10.88 2 0 3.38-999 ?-999 ?-999 ? O3 SO4 A 4s mALA^B 163 13.41 38.11 13.46 13.24 37.33 12.85 14.41 38.53 15.77 14.19 39.25 16.75 13.24 38.07 14.93 12.75 36.67 15.40 2 0 6.31-999 ?-999 ?-999 ? O1 UNL A 200 mASN^B 164 15.66 38.18 15.38 15.73 37.65 14.53 17.16 40.09 16.09 18.01 40.60 16.84 16.82 38.59 16.22 18.03 37.63 16.08 2 0 7.29-999 ?-999 ?-999 ? O1 UNL A 200 mASN^B 165 16.44 40.83 15.22 15.80 40.30 14.67 15.64 43.00 16.07 15.62 44.22 16.09 16.58 42.28 15.12 16.30 42.79 13.70 2 0 4.76-999 ?-999 ?-999 ? O1 UNL A 200s mASP^B 166 14.87 42.27 16.89 15.02 41.28 16.84 14.65 43.75 18.79 15.43 43.22 19.56 13.89 42.90 17.77 13.02 41.85 18.45 2 0 6.63-999 ?-999 ?-999 ? O1 UNL A 200 mPRO^B 167 14.44 45.08 18.78 13.75 45.40 18.13 15.00 45.68 21.18 15.90 45.95 21.95 15.20 45.95 19.70 14.68 47.36 19.35 3 0 8.88-999 ?-999 ?-999 ? O9 UNL A 200 mVAL^B 168 13.86 45.11 21.58 13.24 44.87 20.83 14.57 43.86 23.60 14.78 43.87 24.80 13.59 44.87 23.01 12.12 44.51 23.32 3 0 8.58-999 ?-999 ?-999 ? O4 SO4 B 2 mLEU^B 169 15.19 43.03 22.76 14.86 43.09 21.82 17.49 42.91 23.77 18.27 42.36 24.57 16.27 42.12 23.22 16.73 41.22 22.07 3 0 8.53-999 ?-999 ?-999 ? O4 SO4 B 2 mARG^B 170 17.67 44.17 23.34 16.96 44.46 22.70 18.48 46.00 24.95 19.36 46.77 25.35 18.79 45.06 23.77 19.26 45.91 22.56 2 0 12.30-999 ?-999 ?-999 ? O4 SO4 B 2 mMETB 171 17.28 45.97 25.54 16.65 45.29 25.15 17.70 46.58 27.97 17.59 45.49 28.51 16.95 46.88 26.67 15.45 46.91 26.93 2 0 12.85-999 ?-999 ?-999 ? O4 SO4 B 2