HEADER UNKNOWN FUNCTION 14-MAR-08 3CJX COMPND PROTEIN OF UNKNOWN FUNCTION WITH A CUPIN-LIKE FOLD; COMPND 3 CHAIN: A, B, C, D, E, F, G, H; COMPND 4 FRAGMENT: RESIDUES 5-168; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA EUTROPHA; SOURCE 3 ORGANISM_TAXID: 264198; SOURCE 4 STRAIN: JMP134; SOURCE 5 GENE: YP_298765.1, REUT_B4571; 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 40 8 HET MSE A 47 8 HET MSE A 49 8 HET MSE A 70 8 HET MSE A 118 13 HET MSE B 40 8 HET MSE B 47 8 HET MSE B 49 8 HET MSE B 70 8 HET MSE B 118 8 HET MSE C 40 8 HET MSE C 47 8 HET MSE C 49 8 HET MSE C 70 8 HET MSE C 118 8 HET MSE D 40 8 HET MSE D 47 8 HET MSE D 49 8 HET MSE D 70 8 HET MSE D 118 8 HET MSE E 40 8 HET MSE E 47 8 HET MSE E 49 8 HET MSE E 70 8 HET MSE E 118 16 HET MSE F 40 8 HET MSE F 47 8 HET MSE F 49 8 HET MSE F 70 8 HET MSE F 118 8 HET MSE G 40 8 HET MSE G 47 8 HET MSE G 49 8 HET MSE G 70 8 HET MSE G 118 8 HET MSE H 40 8 HET MSE H 47 8 HET MSE H 49 8 HET MSE H 70 8 HET MSE H 118 8 HET SO4 A 201 5 HET SO4 B 201 5 HET SO4 C 201 5 HET SO4 D 201 5 HET CL D 202 1 HET SO4 E 201 5 HET CL E 202 1 HET SO4 F 201 5 HET SO4 G 201 5 HET CL G 202 1 HET SO4 H 201 5 HET SO4 H 202 5 HET CL H 203 1 HET GOL A 202 6 HET GOL A 203 6 HET GOL B 202 6 HET GOL B 203 6 HET GOL D 203 6 HET GOL D 204 6 HET GOL E 203 6 HET GOL G 203 6 HET GOL G 204 6 HET GOL G 205 6 SITE 1 AC1 3 HIS A 21 PRO A 22 GLY A 155 SITE 1 AC2 3 TYR B 78 PRO B 106 ARG B 107 SITE 1 AC3 3 TYR C 78 PRO C 106 ARG C 107 SITE 1 AC4 4 TYR D 78 PRO D 106 ARG D 107 ARG D 150 SITE 1 AC5 1 HOH D 179 SITE 1 AC6 3 TYR E 78 PRO E 106 ARG E 107 SITE 1 AC7 4 TYR F 78 PRO F 106 ARG F 107 ASP F 108 SITE 1 AC8 9 SER C 74 GLY C 75 ALA C 89 SER G 74 SITE 1 AC9 5 TYR G 79 THR G 80 GLU G 81 HIS G 101 SITE 1 BC1 3 HIS H 21 PRO H 22 GLY H 155 SITE 1 BC2 3 TYR H 78 PRO H 106 ARG H 107 SITE 1 BC3 5 THR A 15 VAL A 16 ASP A 17 HIS A 21 SITE 1 BC4 4 HIS A 62 HIS A 64 MSE A 70 TYR A 79 SITE 1 BC5 6 MSE A 118 SER A 120 THR B 67 MSE B 118 SITE 1 BC6 4 ASN B 109 GLU B 110 GLY B 111 GLU F 151 SITE 1 BC7 5 HIS D 21 PRO D 22 ASP D 153 ASN D 154 SITE 1 BC8 3 HIS C 69 HIS D 69 MSE D 118 SITE 1 BC9 4 HIS E 21 PRO E 22 ASN E 154 GLY E 155 SITE 1 CC1 3 MSE G 118 HIS H 69 MSE H 118 SITE 1 CC2 6 PHE G 23 ARG G 50 SER G 52 GLU G 114 SITE 1 CC3 3 HIS G 64 MSE G 70 TYR G 79 mILE.A 7 21.25 -32.45 111.74 21.59 -31.51 111.74 19.24 -33.77 111.38 18.38 -33.66 112.26 20.73 -33.85 111.75 20.94 -34.54 113.14 3 0 22.23-999 ?-999 ?-999 ? O3 GOL B 202 mTHR.A 8 18.94 -33.81 110.09 19.72 -34.00 109.49 16.56 -34.72 109.96 16.93 -35.88 110.16 17.56 -33.59 109.61 17.52 -33.25 108.10 2 0 20.39-999 ?-999 ?-999 ? O3 GOL B 202 mHIS.A 9 15.28 -34.35 109.96 15.14 -33.43 109.60 13.57 -36.23 109.45 13.94 -37.40 109.49 14.19 -35.21 110.45 13.15 -34.29 111.11 3 0 19.67-999 ?-999 ?-999 ? C1 GOL A 202 mGLN.A 10 12.64 -35.80 108.59 12.47 -34.82 108.68 11.21 -37.91 108.24 11.76 -39.01 108.28 11.93 -36.69 107.62 12.84 -37.15 106.46 2 0 15.81-999 ?-999 ?-999 ? C1 GOL A 202 mGLU.A 11 9.98 -37.71 108.69 9.65 -36.77 108.60 8.55 -39.72 108.23 8.20 -40.85 108.53 9.18 -38.81 109.27 8.02 -38.27 110.08 2 0 14.62-999 ?-999 ?-999 ? C1 GOL A 202 mLYS.A 12 8.32 -39.21 107.03 8.61 -38.25 106.90 8.60 -40.10 104.76 9.47 -39.27 104.53 7.70 -40.01 106.00 6.31 -39.46 105.64 2 0 10.97-999 ?-999 ?-999 ? O1 GOL A 202 mLEU.A 13 8.38 -41.16 103.99 7.67 -41.78 104.33 8.37 -40.71 101.63 7.15 -40.72 101.58 9.10 -41.38 102.76 9.21 -42.87 102.45 3 0 9.63-999 ?-999 ?-999 ? O1 GOL A 202 mLEU^A 14 9.12 -40.12 100.71 10.11 -40.13 100.90 8.18 -40.65 98.59 9.01 -41.07 97.81 8.54 -39.51 99.53 9.53 -38.54 98.90 3 0 8.41-999 ?-999 ?-999 ? C1 GOL A 202 mTHR^A 15 6.95 -41.13 98.69 6.37 -40.62 99.33 5.16 -42.04 97.21 4.26 -41.36 97.72 6.49 -42.28 97.93 6.31 -43.52 98.85 2 0 -5.57-999 ?-999 ?-999 ? O1 GOL A 202s mVAL^A 16 5.05 -42.64 96.02 5.85 -43.18 95.76 3.37 -43.89 94.76 4.11 -44.63 94.15 3.87 -42.52 95.19 4.20 -41.74 93.91 3 0 -3.84-999 ?-999 ?-999 ? C3 GOL A 202s mASP^A 17 2.13 -44.23 95.08 1.64 -43.56 95.63 0.81 -45.26 93.33 -0.26 -44.64 93.33 1.56 -45.50 94.64 0.62 -46.05 95.72 2 0 -4.10-999 ?-999 ?-999 ? O1 GOL A 202s mTHR.A 18 1.35 -45.77 92.22 2.19 -46.29 92.35 -0.62 -46.32 90.68 -1.29 -46.08 89.70 0.69 -45.55 90.91 1.64 -45.78 89.71 2 0 6.02-999 ?-999 ?-999 ? C3 GOL A 202 mTHR.A 19 -0.99 -47.23 91.58 -0.31 -47.37 92.31 -3.40 -47.33 92.32 -4.54 -47.73 92.20 -2.27 -47.95 91.49 -2.16 -49.43 91.93 2 0 7.72-999 ?-999 ?-999 ? O2 GOL A 202 mALA.A 20 -3.09 -46.35 93.18 -2.12 -46.12 93.19 -4.90 -44.56 93.32 -5.83 -44.02 93.92 -4.10 -45.69 94.02 -3.45 -45.16 95.28 2 0 5.06-999 ?-999 ?-999 ? O2 GOL A 202 mHIS.A 21 -4.53 -44.20 92.09 -3.75 -44.72 91.73 -5.10 -43.43 89.88 -4.15 -44.08 89.45 -5.19 -43.12 91.35 -4.50 -41.77 91.60 3 0 3.69-999 ?-999 ?-999 ? O2 SO4 A 201s mPRO.A 22 -6.08 -42.97 89.08 -6.83 -42.47 89.53 -4.91 -42.37 87.01 -4.56 -41.33 87.54 -5.98 -43.22 87.66 -7.36 -42.82 87.12 3 0 -5.68-999 ?-999 ?-999 ? O2 SO4 A 201s mPHE.A 23 -4.38 -42.84 85.88 -4.73 -43.73 85.59 -4.00 -40.80 84.59 -5.21 -40.71 84.37 -3.37 -42.08 85.14 -2.79 -42.90 83.99 3 0 8.49-999 ?-999 ?-999 ? O1 SO4 A 201 mLEU.A 24 -3.15 -39.79 84.39 -2.22 -39.97 84.71 -3.72 -38.92 82.29 -2.82 -39.52 81.70 -3.57 -38.56 83.76 -2.51 -37.47 83.97 3 0 9.17-999 ?-999 ?-999 ? O1 SO4 A 201 mLYS.A 25 -4.86 -38.59 81.69 -5.48 -38.05 82.26 -4.74 -37.98 79.24 -4.79 -36.77 79.44 -5.13 -38.99 80.31 -6.60 -39.38 80.18 2 0 11.47-999 ?-999 ?-999 ? O1 SO4 A 201 mALA~A 26 -4.28 -38.51 78.10 -4.18 -39.51 78.13 -2.96 -36.59 77.14 -3.30 -35.43 76.94 -3.95 -37.72 76.93 -5.24 -37.15 76.33 2 0 13.56-999 ?-999 ?-999 ? O3 GOL A 203 mLEU~A 27 -1.73 -36.92 77.52 -1.62 -37.91 77.66 -0.57 -34.94 76.56 -0.52 -35.36 75.39 -0.67 -35.92 77.72 0.69 -36.61 77.88 3 0 11.60-999 ?-999 ?-999 ? O3 GOL A 203 mGLY~A 28 -0.52 -33.65 76.89 -0.49 -33.49 77.88 -1.60 -32.69 74.85 -1.42 -32.29 73.70 -0.50 -32.57 75.89-999.99-999.99-999.99 1 0 13.42-999 ?-999 ?-999 ? O3 GOL A 203 mGLY~A 29 -2.75 -33.25 75.25 -2.76 -33.51 76.21 -3.67 -34.56 73.30 -4.39 -34.58 72.30 -3.87 -33.46 74.32-999.99-999.99-999.99 1 0 15.40-999 ?-999 ?-999 ? O3 GOL A 203 mHIS~A 30 -2.71 -35.46 73.54 -2.19 -35.30 74.38 -3.06 -37.86 73.13 -2.54 -38.52 74.03 -2.43 -36.58 72.63 -0.94 -36.78 72.44 3 0 12.79-999 ?-999 ?-999 ? O3 GOL A 203 mGLU.A 31 -4.18 -38.21 72.52 -4.47 -37.56 71.81 -3.98 -40.63 72.76 -3.16 -40.74 71.84 -4.91 -39.41 72.84 -6.07 -39.55 71.85 2 0 14.11-999 ?-999 ?-999 ? O3 GOL A 203 mGLY.A 32 -4.07 -41.52 73.74 -4.73 -41.28 74.45 -2.01 -42.70 74.60 -1.41 -43.74 74.85 -3.27 -42.74 73.75-999.99-999.99-999.99 1 0 12.06-999 ?-999 ?-999 ? O3 GOL A 203 mTHR^A 33 -1.61 -41.51 75.03 -2.15 -40.74 74.70 -0.97 -40.95 77.31 -1.28 -39.78 77.54 -0.47 -41.37 75.93 0.55 -40.37 75.38 2 0 9.23-999 ?-999 ?-999 ? O3 GOL A 203 mASP^A 34 -1.06 -41.92 78.22 -0.81 -42.82 77.87 -0.27 -41.74 80.55 0.52 -42.68 80.50 -1.48 -41.68 79.60 -2.52 -42.72 79.98 2 0 11.07-999 ?-999 ?-999 ? O3 GOL A 203 mILE^A 35 -0.15 -40.77 81.45 -0.92 -40.14 81.46 0.65 -40.65 83.78 -0.45 -40.19 84.16 1.02 -40.65 82.33 1.72 -39.26 82.16 3 0 10.56-999 ?-999 ?-999 ? O3 GOL A 203 mPHE^A 36 1.59 -41.14 84.59 2.34 -41.60 84.12 2.86 -40.39 86.44 3.87 -41.08 86.38 1.51 -41.00 86.03 1.25 -42.33 86.74 3 0 8.64-999 ?-999 ?-999 ? O3 GOL A 202 mPRO^A 37 2.87 -39.11 86.84 2.00 -38.63 86.88 4.64 -39.08 88.53 3.84 -39.40 89.39 4.15 -38.54 87.20 3.83 -37.04 87.33 3 0 8.66-999 ?-999 ?-999 ? O3 GOL A 202 mLEU^A 38 5.96 -39.22 88.65 6.46 -38.95 87.83 7.55 -38.62 90.44 7.33 -38.13 91.55 6.61 -39.70 89.87 7.35 -41.02 89.59 3 0 8.25-999 ?-999 ?-999 ? O3 GOL A 202 mPHE^A 39 8.55 -38.24 89.64 8.56 -38.69 88.75 9.79 -36.23 88.95 10.06 -36.61 87.82 9.55 -37.25 90.05 10.86 -37.96 90.41 3 0 10.75-999 ?-999 ?-999 ? O3 GOL B 202 mMETA 40 9.73 -34.94 89.28 9.52 -34.78 90.24 10.84 -32.76 88.81 10.51 -32.08 89.79 9.94 -33.86 88.29 8.61 -33.27 87.88 2 0 11.46-999 ?-999 ?-999 ? C1 GOL B 202 mASP^A 41 11.97 -32.57 88.14 12.06 -33.19 87.36 13.26 -30.74 87.28 14.18 -31.05 86.53 12.98 -31.58 88.51 14.25 -32.27 89.00 2 0 10.25-999 ?-999 ?-999 ? O3 GOL B 202 mPRO.A 42 12.47 -29.68 87.05 11.74 -29.54 87.72 14.02 -28.08 85.87 14.49 -27.69 84.80 12.68 -28.81 85.89 11.56 -27.78 86.01 3 0 12.57-999 ?-999 ?-999 ? C1 GOL B 202 mTYR.A 43 14.63 -27.93 87.03 14.19 -28.39 87.80 17.06 -27.99 86.74 17.94 -27.46 86.08 15.85 -27.16 87.15 15.90 -26.55 88.56 3 0 12.28-999 ?-999 ?-999 ? C2 GOL B 202 mASN.A 44 17.09 -29.28 87.06 16.33 -29.58 87.64 17.78 -30.94 85.36 18.52 -31.82 84.92 18.18 -30.15 86.58 18.60 -31.13 87.65 2 0 8.69-999 ?-999 ?-999 ? C2 GOL B 202 mGLY.A 45 16.60 -30.65 84.83 16.09 -29.92 85.30 16.03 -32.85 83.89 16.82 -33.61 83.31 16.10 -31.35 83.66-999.99-999.99-999.99 1 0 9.00-999 ?-999 ?-999 ? O1 GOL B 202 mLEU^A 46 15.12 -33.28 84.76 14.57 -32.56 85.18 13.52 -35.07 85.35 12.87 -34.37 86.12 14.97 -34.70 85.03 15.89 -35.10 86.19 3 0 6.84-999 ?-999 ?-999 ? C1 GOL B 202 mMETA 47 13.01 -36.13 84.73 13.61 -36.55 84.05 11.67 -38.10 85.12 12.23 -38.74 84.23 11.67 -36.60 85.06 10.61 -36.26 84.01 2 0 8.88-999 ?-999 ?-999 ? C1 GOL B 202 mVAL^A 48 11.03 -38.66 86.14 10.68 -38.01 86.81 9.36 -40.29 86.18 8.64 -39.78 87.01 10.87 -40.09 86.26 11.47 -40.62 87.57 3 0 9.29-999 ?-999 ?-999 ? C1 GOL B 202 mMETA 49 8.90 -40.99 85.14 9.61 -41.37 84.55 7.08 -42.61 84.58 7.89 -43.40 84.13 7.46 -41.18 84.92 7.03 -40.39 83.68 2 0 9.80-999 ?-999 ?-999 ? O3 GOL A 203 mARG^A 50 5.80 -42.90 84.75 5.29 -42.18 85.22 4.31 -43.72 83.15 3.54 -42.76 83.32 5.20 -44.15 84.30 4.32 -44.76 85.38 2 0 9.86-999 ?-999 ?-999 ? O3 GOL A 203 mALA^A 51 4.43 -44.38 82.00 5.15 -45.07 82.00 2.75 -45.33 80.50 3.19 -46.46 80.72 3.56 -44.09 80.84 4.38 -43.64 79.64 2 0 7.78-999 ?-999 ?-999 ? O3 GOL A 203 mSER^A 52 1.54 -45.12 79.98 1.30 -44.16 79.92 0.21 -45.87 78.13 -0.55 -44.93 77.91 0.65 -46.21 79.56 -0.55 -46.36 80.49 2 0 9.90-999 ?-999 ?-999 ? O3 GOL A 203 mPHE^A 53 0.72 -46.63 77.17 1.29 -47.38 77.50 -0.57 -47.28 75.13 -0.54 -48.50 75.30 0.46 -46.37 75.77 1.75 -46.50 75.00 3 0 9.18-999 ?-999 ?-999 ? O3 GOL A 203 mALA.A 54 -1.45 -46.66 74.35 -1.34 -45.67 74.31 -1.86 -47.99 72.39 -0.81 -47.53 71.93 -2.48 -47.36 73.63 -3.57 -46.37 73.23 2 0 12.36-999 ?-999 ?-999 ? O3 GOL A 203 mPRO.A 55 -2.49 -49.04 71.86 -3.30 -49.37 72.35 -2.11 -48.71 69.42 -2.94 -47.82 69.41 -1.99 -49.64 70.62 -2.94 -50.83 70.40 3 0 13.75-999 ?-999 ?-999 ? O3 GOL A 203 mGLY.A 56 -1.27 -48.94 68.42 -0.61 -49.67 68.61 -0.77 -46.77 67.18 -1.13 -45.97 66.31 -1.31 -48.19 67.18-999.99-999.99-999.99 1 0 14.13-999 ?-999 ?-999 ? O3 GOL A 203 mLEU.A 57 0.08 -46.44 68.13 0.31 -47.16 68.77 1.92 -44.92 67.46 2.73 -45.83 67.43 0.60 -45.07 68.18 0.79 -44.58 69.60 3 0 11.10-999 ?-999 ?-999 ? O3 GOL A 203 mTHR.A 58 2.08 -43.74 66.88 1.27 -43.17 66.91 3.54 -41.89 66.69 2.90 -40.98 66.22 3.31 -43.32 66.24 3.22 -43.38 64.73 2 0 10.55-999 ?-999 ?-999 ? O3 GOL A 203 mLEU.A 59 4.43 -41.71 67.64 4.88 -42.55 67.96 5.64 -39.63 67.22 6.18 -40.21 66.28 4.71 -40.38 68.16 5.31 -40.48 69.56 3 0 8.25-999 ?-999 ?-999 ? O1 GOL A 203 mPRO.A 60 5.81 -38.32 67.46 5.31 -37.91 68.22 8.15 -37.98 66.90 8.40 -38.65 67.89 6.72 -37.59 66.60 6.45 -36.13 66.97 3 0 8.40-999 ?-999 ?-999 ? O1 GOL A 203 mLEU^A 61 9.08 -37.57 66.05 8.73 -37.09 65.24 10.94 -37.01 67.53 10.68 -35.83 67.62 10.50 -37.83 66.30 11.38 -37.45 65.11 3 0 6.89-999 ?-999 ?-999 ? O1 GOL A 203 mHIS^A 62 11.61 -37.67 68.47 11.74 -38.64 68.26 13.62 -36.96 69.70 14.27 -38.00 69.79 12.11 -37.04 69.70 11.71 -37.83 70.97 3 0 -4.82-999 ?-999 ?-999 ? O1 GOL A 203s mPHE^A 63 14.18 -35.76 69.60 13.54 -35.01 69.41 15.91 -35.39 71.23 15.35 -34.49 71.85 15.63 -35.57 69.74 16.11 -34.34 68.97 3 0 7.18-999 ?-999 ?-999 ? O1 GOL A 203 mHIS^A 64 16.77 -36.24 71.80 17.16 -36.90 71.15 18.36 -35.38 73.52 19.39 -35.63 72.92 17.11 -36.19 73.24 17.32 -37.60 73.79 3 0 -7.31-999 ?-999 ?-999 ? O1 GOL A 203s mTHR.A 65 18.27 -34.42 74.44 17.35 -34.29 74.82 20.17 -34.26 76.01 21.25 -33.82 76.36 19.43 -33.64 74.82 19.05 -32.20 75.20 2 0 10.55-999 ?-999 ?-999 ? O2 GOL A 203 mGLY.A 66 19.57 -35.26 76.64 18.67 -35.49 76.26 19.80 -37.44 77.67 19.08 -37.82 76.72 20.16 -35.97 77.77-999.99-999.99-999.99 1 0 8.18-999 ?-999 ?-999 ? O1 GOL B 202 mTHR.A 67 20.26 -38.26 78.62 20.76 -37.81 79.36 18.59 -40.13 78.80 17.83 -39.38 79.39 20.03 -39.71 78.54 20.92 -40.53 79.51 2 0 6.95-999 ?-999 ?-999 ? O1 GOL B 202 mVAL^A 68 18.23 -41.31 78.32 18.94 -41.73 77.75 17.13 -43.35 79.03 17.78 -44.13 78.33 16.92 -41.92 78.59 15.98 -42.01 77.39 3 0 6.90-999 ?-999 ?-999 ? O2 GOL A 203 mHIS^A 69 16.60 -43.67 80.21 16.21 -42.88 80.68 15.15 -45.49 80.77 14.29 -44.89 81.39 16.60 -45.03 80.77 17.11 -45.05 82.20 3 0 8.75-999 ?-999 ?-999 ? O1 GOL B 202 mMETA 70 14.89 -46.58 80.07 15.68 -47.03 79.66 13.35 -48.54 80.12 14.10 -49.32 79.53 13.51 -47.04 79.95 12.94 -46.58 78.62 2 0 -7.45-999 ?-999 ?-999 ? C3 GOL A 203s mTYR^A 71 12.37 -48.90 80.95 11.87 -48.13 81.36 10.59 -50.51 80.86 9.68 -49.82 81.36 12.04 -50.26 81.23 12.25 -50.57 82.70 3 0 10.07-999 ?-999 ?-999 ? C3 GOL A 203 mTHR^A 72 10.40 -51.52 80.01 11.24 -51.96 79.70 8.55 -52.98 80.52 9.12 -54.06 80.63 9.08 -51.92 79.59 9.12 -52.48 78.19 2 0 10.49-999 ?-999 ?-999 ? C3 GOL A 203 mILE^A 73 7.46 -52.67 81.19 7.10 -51.76 80.99 6.02 -54.62 81.31 6.12 -55.84 81.47 6.85 -53.61 82.13 5.99 -52.84 83.17 3 0 13.34-999 ?-999 ?-999 ? O3 GOL A 203 mSER^A 74 5.22 -54.10 80.39 5.23 -53.10 80.32 4.07 -54.28 78.25 4.29 -53.08 78.06 4.40 -54.95 79.56 3.12 -55.37 80.30 2 0 14.01-999 ?-999 ?-999 ? O3 GOL A 203 mGLY.A 75 3.58 -55.10 77.33 3.51 -56.04 77.65 4.28 -54.81 75.00 5.10 -55.72 75.08 3.17 -54.66 76.01-999.99-999.99-999.99 1 0 13.53-999 ?-999 ?-999 ? O3 GOL A 203 mCYH^A 76 4.27 -53.91 74.03 3.53 -53.24 74.08 5.39 -52.52 72.32 4.40 -51.81 72.11 5.26 -53.90 72.98 4.91 -54.93 71.91 2 0 12.28-999 ?-999 ?-999 ? O3 GOL A 203 mTRP^A 77 6.63 -52.15 72.01 7.34 -52.78 72.32 8.24 -51.01 70.59 9.09 -51.83 70.95 6.89 -50.92 71.29 6.85 -49.71 72.19 3 0 9.64-999 ?-999 ?-999 ? O3 GOL A 203 mTYR^A 78 8.41 -50.19 69.56 7.64 -49.59 69.37 9.91 -48.82 68.16 8.99 -48.02 67.98 9.65 -50.18 68.80 9.59 -51.23 67.70 3 0 9.47-999 ?-999 ?-999 ? C1 GOL A 203 mTYR^A 79 11.16 -48.59 67.82 11.80 -49.32 68.05 11.51 -47.65 65.69 12.01 -48.67 65.23 11.55 -47.36 67.18 12.94 -46.87 67.62 3 0 -7.94-999 ?-999 ?-999 ? O1 GOL A 203s mTHR.A 80 10.88 -46.75 64.94 10.52 -45.98 65.46 12.00 -47.38 62.77 11.93 -48.19 61.86 10.75 -46.88 63.48 10.46 -45.49 62.87 2 0 10.44-999 ?-999 ?-999 ? O1 GOL A 203 mGLU.A 81 13.14 -46.87 63.19 13.03 -46.26 63.97 14.94 -48.58 62.91 15.68 -49.15 62.13 14.44 -47.16 62.60 15.46 -46.12 63.11 2 0 11.57-999 ?-999 ?-999 ? O1 GOL A 203 mTYR.A 82 14.52 -49.15 64.04 13.86 -48.60 64.55 13.84 -51.46 64.70 13.67 -52.01 65.79 14.99 -50.47 64.49 15.74 -50.29 65.80 3 0 12.44-999 ?-999 ?-999 ? O1 GOL A 203 mPRO.A 83 13.08 -51.76 63.64 13.42 -51.34 62.79 12.07 -54.07 64.19 11.11 -54.71 64.65 11.87 -52.63 63.73 11.31 -52.62 62.31 3 0 14.22-999 ?-999 ?-999 ? O1 GOL A 203 mGLY.A 84 13.30 -54.57 64.06 13.95 -53.94 63.62 14.06 -55.98 65.97 14.38 -57.08 66.43 13.67 -55.90 64.50-999.99-999.99-999.99 1 0 16.49-999 ?-999 ?-999 ? C1 GOL A 203 mGLN.A 85 14.05 -54.87 66.71 13.76 -54.05 66.21 13.28 -54.34 69.01 13.43 -53.40 69.80 14.42 -54.86 68.13 15.67 -54.03 68.35 2 0 14.06-999 ?-999 ?-999 ? C1 GOL A 203 mLYS.A 86 12.15 -55.02 68.89 12.19 -55.79 68.26 11.24 -54.71 71.15 12.11 -55.48 71.59 10.96 -54.65 69.64 9.78 -55.51 69.18 2 0 13.11-999 ?-999 ?-999 ? C1 GOL A 203 mGLN^A 87 10.59 -53.85 71.92 9.98 -53.23 71.42 9.54 -54.43 73.95 8.45 -53.95 73.67 10.77 -53.81 73.36 10.92 -52.38 73.85 2 0 11.53-999 ?-999 ?-999 ? C3 GOL A 203 mTHR^A 88 9.70 -55.47 74.77 10.66 -55.71 74.92 8.85 -56.36 76.87 9.80 -55.80 77.37 8.58 -56.17 75.39 8.30 -57.51 74.65 2 0 13.81-999 ?-999 ?-999 ? C3 GOL A 203 mALA.A 89 8.00 -57.10 77.58 7.27 -57.49 77.01 9.52 -57.65 79.51 10.16 -58.57 79.01 8.12 -57.31 79.03 7.15 -58.41 79.46 2 0 15.46-999 ?-999 ?-999 ? O3 GOL A 203 mGLY.A 90 10.02 -56.89 80.47 9.40 -56.16 80.78 12.48 -56.50 80.21 13.64 -56.72 80.54 11.35 -57.11 81.01-999.99-999.99-999.99 1 0 15.82-999 ?-999 ?-999 ? C3 GOL A 203 mCYH^A 91 12.16 -55.74 79.16 11.18 -55.64 78.97 13.67 -53.75 78.89 12.86 -52.93 79.32 13.23 -55.11 78.36 12.80 -54.97 76.91 2 0 13.42-999 ?-999 ?-999 ? C3 GOL A 203 mTYR^A 92 14.96 -53.51 78.85 15.50 -54.30 78.54 16.24 -51.64 78.00 16.74 -52.35 77.14 15.54 -52.23 79.22 16.51 -52.39 80.38 3 0 11.90-999 ?-999 ?-999 ? C3 GOL A 203 mLEU^A 93 16.22 -50.32 77.92 15.72 -49.89 78.67 17.58 -48.35 77.44 17.00 -47.60 78.21 16.87 -49.56 76.87 15.82 -49.04 75.88 3 0 9.84-999 ?-999 ?-999 ? C1 GOL A 203 mTYR^A 94 18.82 -48.16 77.04 19.19 -48.92 76.51 19.67 -46.21 76.04 20.09 -46.78 75.04 19.58 -46.95 77.35 20.97 -47.25 77.85 3 0 10.18-999 ?-999 ?-999 ? C1 GOL A 203 mGLU^A 95 19.28 -44.94 76.04 18.92 -44.61 76.91 20.25 -42.91 75.21 19.95 -42.21 76.18 19.36 -44.12 74.83 17.96 -43.65 74.47 2 0 8.14-999 ?-999 ?-999 ? C1 GOL A 203 mPRO.A 96 21.35 -42.69 74.50 21.55 -43.31 73.73 21.63 -40.22 74.43 20.72 -40.17 73.60 22.16 -41.55 74.92 23.52 -41.84 74.28 3 0 10.65-999 ?-999 ?-999 ? O1 GOL A 203 mGLY.A 97 22.20 -39.15 74.95 22.85 -39.34 75.68 22.44 -37.73 73.05 23.42 -38.41 72.71 21.90 -37.81 74.48-999.99-999.99-999.99 1 0 10.82-999 ?-999 ?-999 ? O1 GOL A 203 mGLY.A 98 21.76 -36.94 72.22 20.97 -36.50 72.64 21.41 -37.67 69.89 21.53 -37.53 68.68 22.13 -36.74 70.84-999.99-999.99-999.99 1 0 11.25-999 ?-999 ?-999 ? O1 GOL A 203 mSER.A 99 20.65 -38.62 70.44 20.62 -38.64 71.44 18.53 -38.99 69.24 18.00 -38.12 69.91 19.92 -39.55 69.61 19.81 -40.92 70.28 2 0 8.59-999 ?-999 ?-999 ? O1 GOL A 203 mILE^A 100 18.00 -39.50 68.13 18.58 -40.17 67.67 16.02 -40.37 67.10 16.54 -41.01 66.20 16.70 -39.11 67.65 16.80 -37.99 66.57 3 0 6.92-999 ?-999 ?-999 ? O1 GOL A 203 mHIS^A 101 14.90 -40.76 67.69 14.62 -40.18 68.46 12.66 -41.62 67.32 12.27 -40.61 67.87 14.15 -41.92 67.23 14.47 -43.17 68.06 3 0 5.48-999 ?-999 ?-999 ? O1 GOL A 203 mGLN.A 102 11.86 -42.53 66.78 12.34 -43.32 66.39 9.69 -43.61 67.37 9.73 -44.71 66.84 10.40 -42.40 66.75 9.94 -42.23 65.30 2 0 5.75-999 ?-999 ?-999 ? O1 GOL A 203 mPHE^A 103 8.98 -43.34 68.46 9.00 -42.37 68.70 7.01 -44.81 68.49 6.28 -44.01 67.91 8.26 -44.33 69.25 7.86 -43.70 70.60 3 0 5.62-999 ?-999 ?-999 ? O1 GOL A 203 mASN^A 104 6.80 -46.12 68.50 7.51 -46.65 68.95 5.10 -47.83 68.78 5.90 -48.58 69.35 5.63 -46.71 67.89 5.96 -47.39 66.56 2 0 9.11-999 ?-999 ?-999 ? O3 GOL A 203 mTHR.A 105 3.77 -47.93 68.90 3.26 -47.15 68.55 2.45 -49.75 68.33 1.63 -49.11 67.68 3.15 -49.10 69.50 2.13 -48.83 70.63 2 0 10.47-999 ?-999 ?-999 ? O3 GOL A 203 mPRO.A 106 2.79 -51.01 68.04 3.51 -51.41 68.60 0.58 -51.71 67.09 0.08 -51.84 68.20 2.10 -51.71 66.94 2.58 -53.16 67.08 3 0 14.16-999 ?-999 ?-999 ? O3 GOL A 203 mARG.A 107 -0.13 -51.61 65.97 0.41 -51.47 65.14 -2.07 -53.04 66.56 -3.16 -53.13 67.12 -1.60 -51.70 66.00 -2.19 -51.54 64.60 2 0 16.72-999 ?-999 ?-999 ? O3 GOL A 203 mASP.A 108 -1.23 -54.07 66.43 -0.34 -53.85 66.04 -1.46 -55.70 68.31 -1.70 -56.83 68.71 -1.62 -55.40 66.83 -0.82 -56.44 66.06 2 0 18.66-999 ?-999 ?-999 ? O3 GOL A 203 mASN.A 109 -1.04 -54.73 69.11 -0.80 -53.87 68.66 -2.38 -55.23 71.06 -3.29 -54.50 70.66 -0.96 -54.97 70.55 -0.39 -53.76 71.30 2 0 16.59-999 ?-999 ?-999 ? O3 GOL A 203 mGLU.A 110 -2.58 -56.24 71.91 -1.75 -56.77 72.10 -4.26 -55.49 73.53 -5.43 -55.22 73.76 -3.90 -56.53 72.50 -3.98 -57.92 73.17 2 0 19.18-999 ?-999 ?-999 ? O3 GOL A 203 mGLY.A 111 -3.26 -54.92 74.18 -2.34 -55.21 73.90 -2.53 -52.81 75.35 -1.86 -52.41 74.40 -3.52 -53.95 75.22-999.99-999.99-999.99 1 0 16.86-999 ?-999 ?-999 ? O3 GOL A 203 mGLN.A 112 -2.45 -52.29 76.57 -3.01 -52.75 77.26 -0.18 -51.61 76.95 0.10 -52.74 77.35 -1.61 -51.17 76.85 -2.01 -50.51 78.17 2 0 13.66-999 ?-999 ?-999 ? O3 GOL A 203 mTHR^A 113 0.71 -50.71 76.59 0.32 -49.87 76.22 2.51 -50.03 77.88 2.28 -48.82 77.85 2.13 -50.91 76.71 2.85 -50.51 75.42 2 0 10.90-999 ?-999 ?-999 ? O3 GOL A 203 mGLU^A 114 3.06 -50.64 78.92 3.22 -51.62 78.78 4.91 -49.77 80.34 5.66 -50.77 80.36 3.41 -49.95 80.16 2.87 -50.76 81.35 2 0 10.49-999 ?-999 ?-999 ? O3 GOL A 203 mVAL^A 115 5.37 -48.53 80.51 4.68 -47.81 80.50 7.12 -47.42 81.91 6.26 -46.68 82.39 6.82 -48.31 80.71 7.47 -47.68 79.48 3 0 8.31-999 ?-999 ?-999 ? O3 GOL A 203 mILE^A 116 8.33 -47.53 82.42 8.87 -48.28 82.05 10.06 -46.03 82.86 10.91 -46.77 82.38 8.79 -46.59 83.44 9.03 -47.23 84.83 3 0 9.22-999 ?-999 ?-999 ? O3 GOL A 203 mPHE^A 117 10.20 -44.72 82.85 9.44 -44.19 83.21 11.95 -43.01 83.09 11.21 -42.34 83.80 11.43 -44.17 82.32 11.28 -43.76 80.85 3 0 7.46-999 ?-999 ?-999 ? C3 GOL A 203 mMETA 118 13.24 -42.81 82.94 13.71 -43.52 82.40 14.52 -40.87 82.39 15.49 -41.30 81.76 13.91 -41.65 83.52 15.01 -42.00 84.50 2 0 -7.43-999 ?-999 ?-999 ? C1 GOL B 202s mLEU^A 119 13.94 -39.71 82.11 13.17 -39.49 82.71 15.14 -37.62 81.52 14.59 -36.81 82.25 14.39 -38.83 81.02 13.19 -38.35 80.18 3 0 7.05-999 ?-999 ?-999 ? O2 GOL A 203 mSER^A 120 16.39 -37.49 81.11 16.72 -38.24 80.55 17.22 -35.38 80.28 17.17 -35.81 79.12 17.18 -36.32 81.46 18.61 -36.69 81.84 2 0 -5.89-999 ?-999 ?-999 ? O1 GOL B 202s mGLY.A 121 17.31 -34.10 80.59 17.34 -33.90 81.56 15.98 -32.86 79.00 14.96 -33.23 79.58 17.35 -33.09 79.58-999.99-999.99-999.99 1 0 8.87-999 ?-999 ?-999 ? O1 GOL B 202 mCYH.A 122 16.00 -32.33 77.81 16.91 -32.24 77.40 14.55 -32.72 75.86 15.43 -33.42 75.35 14.81 -31.92 77.14 14.99 -30.43 76.87 2 0 9.45-999 ?-999 ?-999 ? O2 GOL A 203 mASN^A 123 13.32 -32.61 75.39 12.75 -32.01 75.94 12.64 -32.22 73.13 11.90 -31.27 73.38 12.83 -33.29 74.21 11.46 -33.86 74.62 2 0 7.29-999 ?-999 ?-999 ? O2 GOL A 203 mVAL^A 124 13.30 -32.33 71.98 13.95 -33.09 71.93 12.36 -32.24 69.87 12.88 -33.27 69.46 13.07 -31.38 70.90 14.37 -30.74 70.34 3 0 9.96-999 ?-999 ?-999 ? O1 GOL A 203 mASN^A 125 11.17 -31.79 69.47 10.95 -30.88 69.83 10.35 -32.14 67.13 10.25 -30.95 66.81 10.29 -32.55 68.58 8.85 -32.44 69.11 2 0 9.48-999 ?-999 ?-999 ? O1 GOL A 203 mPHE^A 126 10.52 -33.12 66.25 10.60 -34.03 66.66 9.66 -33.87 64.08 9.23 -34.87 64.64 10.57 -32.89 64.81 11.98 -33.08 64.28 3 0 11.16-999 ?-999 ?-999 ? O1 GOL A 203 mTHR.A 127 9.35 -33.55 62.83 9.66 -32.63 62.58 9.69 -35.30 61.25 10.88 -34.99 61.37 8.62 -34.43 61.90 7.92 -33.63 60.79 2 0 12.71-999 ?-999 ?-999 ? O1 GOL A 203 mGLN.A 128 9.30 -36.35 60.54 8.31 -36.46 60.47 11.20 -36.47 58.95 12.37 -36.77 58.81 10.30 -37.25 59.92 9.64 -38.48 59.26 2 0 12.95-999 ?-999 ?-999 ? O1 GOL A 203 mASP.A 129 10.65 -35.42 58.32 9.71 -35.23 58.58 12.23 -33.49 57.96 12.74 -32.64 57.21 11.40 -34.63 57.35 10.45 -34.10 56.25 2 0 16.21-999 ?-999 ?-999 ? O1 GOL A 203 mGLY.A 130 12.34 -33.44 59.29 11.80 -34.14 59.77 12.56 -31.13 60.43 13.28 -30.28 60.96 13.17 -32.45 59.98-999.99-999.99-999.99 1 0 15.05-999 ?-999 ?-999 ? O1 GOL A 203 mTHR.A 131 11.27 -30.95 60.25 10.79 -31.72 59.82 10.38 -29.69 62.16 9.75 -30.59 62.72 10.62 -29.70 60.65 9.27 -29.49 59.92 2 0 16.31-999 ?-999 ?-999 ? O1 GOL A 203 mTYR^A 132 10.87 -28.64 62.80 11.35 -27.99 62.21 9.25 -28.27 64.61 8.58 -27.42 64.03 10.72 -28.47 64.23 11.57 -27.27 64.66 3 0 15.04-999 ?-999 ?-999 ? O1 GOL A 203 mLEU^A 133 8.77 -29.06 65.57 9.44 -29.71 65.92 7.25 -28.28 67.41 6.29 -27.52 67.63 7.38 -29.00 66.05 6.80 -30.41 66.21 3 0 14.35-999 ?-999 ?-999 ? O1 GOL A 203 mGLY^A 134 8.19 -28.54 68.32 8.88 -29.19 68.00 9.20 -28.59 70.62 9.90 -29.54 70.27 8.21 -27.93 69.66-999.99-999.99-999.99 1 0 13.86-999 ?-999 ?-999 ? O2 GOL A 203 mLEU^A 135 9.26 -28.05 71.83 8.63 -27.28 71.94 9.29 -29.12 73.97 8.18 -28.67 74.19 10.14 -28.52 72.89 10.93 -27.35 73.51 3 0 12.09-999 ?-999 ?-999 ? O2 GOL A 203 mSER^A 136 9.80 -30.11 74.66 10.67 -30.46 74.31 10.13 -30.86 76.97 10.74 -31.92 77.04 9.12 -30.64 75.84 8.38 -31.95 75.52 2 0 10.05-999 ?-999 ?-999 ? O2 GOL A 203 mASP~A 137 10.35 -29.86 77.83 9.87 -29.02 77.60 10.38 -30.37 80.24 9.14 -30.33 80.17 11.23 -30.05 79.00 12.13 -28.83 79.28 2 0 11.14-999 ?-999 ?-999 ? O2 GOL A 203 mALA~A 138 11.06 -30.70 81.34 12.05 -30.70 81.22 9.38 -29.96 83.00 8.27 -30.26 83.47 10.41 -31.03 82.60 11.45 -31.21 83.69 2 0 12.19-999 ?-999 ?-999 ? O2 GOL A 203 mGLY~A 139 9.74 -28.71 82.79 10.66 -28.60 82.40 7.55 -27.66 82.31 6.48 -27.52 82.88 8.84 -27.61 83.10-999.99-999.99-999.99 1 0 15.41-999 ?-999 ?-999 ? O2 GOL A 203 mVAL~A 140 7.66 -27.88 81.00 8.60 -28.01 80.67 5.55 -29.05 80.52 4.34 -28.86 80.67 6.48 -27.91 80.13 6.87 -28.05 78.62 3 0 14.39-999 ?-999 ?-999 ? O2 GOL A 203 mILE~A 141 6.14 -30.23 80.72 7.13 -30.22 80.58 4.72 -31.19 82.45 3.54 -31.53 82.61 5.38 -31.41 81.10 6.24 -32.69 81.11 3 0 12.45-999 ?-999 ?-999 ? O2 GOL A 203 mLYS~A 142 5.44 -30.59 83.38 6.37 -30.36 83.11 3.64 -29.40 84.59 2.65 -29.63 85.27 4.87 -30.30 84.70 5.90 -29.66 85.64 2 0 14.90-999 ?-999 ?-999 ? O3 GOL A 202 mASN~A 143 3.72 -28.38 83.74 4.60 -28.28 83.29 1.33 -28.29 83.06 0.24 -28.10 83.59 2.55 -27.50 83.54 2.85 -26.33 82.60 2 0 17.09-999 ?-999 ?-999 ? O3 GOL A 202 mTRP~A 144 1.54 -29.17 82.06 2.48 -29.18 81.72 -0.06 -30.97 82.64 -1.26 -31.25 82.68 0.47 -30.04 81.54 0.93 -30.92 80.33 3 0 16.05-999 ?-999 ?-999 ? O3 GOL A 203 mVAL~A 145 0.84 -31.48 83.49 1.78 -31.19 83.28 -0.40 -31.63 85.63 -1.50 -32.10 85.96 0.48 -32.36 84.61 1.73 -32.93 85.35 3 0 12.71-999 ?-999 ?-999 ? O3 GOL A 202 mASP~A 146 0.07 -30.48 86.10 0.94 -30.20 85.70 -2.03 -29.28 86.60 -2.99 -29.24 87.36 -0.66 -29.72 87.12 0.16 -28.51 87.60 2 0 12.93-999 ?-999 ?-999 ? O3 GOL A 202 mARG~A 147 -2.10 -28.96 85.31 -1.22 -28.99 84.83 -4.25 -29.83 84.54 -5.47 -29.75 84.73 -3.37 -28.60 84.67 -3.14 -27.93 83.29 2 0 14.01-999 ?-999 ?-999 ? O1 SO4 A 201 mALA~A 148 -3.63 -30.97 84.21 -2.64 -30.89 84.10 -4.99 -32.67 85.34 -6.12 -33.16 85.36 -4.38 -32.21 84.02 -3.49 -33.29 83.42 2 0 11.29-999 ?-999 ?-999 ? O1 SO4 A 201 mILE~A 149 -4.24 -32.51 86.43 -3.34 -32.12 86.25 -5.97 -32.11 88.12 -6.92 -32.68 88.64 -4.71 -32.88 87.76 -3.61 -32.67 88.84 3 0 8.71-999 ?-999 ?-999 ? O1 SO4 A 201 mARG~A 150 -5.97 -30.81 87.82 -5.11 -30.48 87.44 -8.27 -30.34 87.08 -9.32 -30.78 87.53 -7.15 -29.95 88.04 -6.83 -28.45 87.89 2 0 10.40-999 ?-999 ?-999 ? O1 SO4 A 201 mGLU~A 151 -8.03 -30.20 85.77 -7.11 -29.89 85.57 -9.72 -31.90 84.85 -10.93 -32.01 84.65 -9.06 -30.51 84.74 -8.52 -30.30 83.30 2 0 11.21-999 ?-999 ?-999 ? O1 SO4 A 201 mGLN~A 152 -8.95 -32.93 85.18 -7.99 -32.68 85.34 -9.89 -34.69 86.72 -10.28 -35.85 86.97 -9.47 -34.30 85.29 -8.43 -35.30 84.77 2 0 7.97-999 ?-999 ?-999 ? O1 SO4 A 201 mASP.A 153 -9.78 -33.73 87.65 -9.41 -32.87 87.30 -9.46 -35.14 89.66 -10.05 -35.93 90.39 -10.17 -33.93 89.04 -11.70 -34.07 89.10 2 0 6.28-999 ?-999 ?-999 ? O1 SO4 A 201 mASN.A 154 -8.18 -35.28 89.36 -7.81 -34.55 88.79 -6.74 -36.02 91.14 -6.13 -34.95 91.22 -7.40 -36.41 89.83 -6.36 -36.78 88.76 2 0 3.88-999 ?-999 ?-999 ? O1 SO4 A 201 mGLY.A 155 -6.84 -36.89 92.14 -7.32 -37.73 91.90 -4.93 -37.23 93.75 -4.61 -37.57 94.88 -6.30 -36.62 93.49-999.99-999.99-999.99 1 0 -3.09-999 ?-999 ?-999 ? O4 SO4 A 201s mLEU.A 156 -4.14 -37.33 92.70 -4.57 -36.98 91.86 -1.76 -36.87 93.24 -2.02 -35.66 93.24 -2.79 -37.88 92.73 -2.48 -38.39 91.31 3 0 3.97-999 ?-999 ?-999 ? O3 GOL A 202 mARG.A 157 -0.62 -37.38 93.69 -0.61 -38.38 93.69 1.76 -37.13 93.54 1.84 -38.33 93.31 0.50 -36.58 94.16 0.71 -36.69 95.67 2 0 -3.84-999 ?-999 ?-999 ? O3 GOL A 202s mTYR.A 158 2.74 -36.26 93.31 2.50 -35.31 93.53 5.14 -35.84 93.46 4.86 -34.90 94.19 4.04 -36.67 92.77 4.07 -36.54 91.23 3 0 5.87-999 ?-999 ?-999 ? O3 GOL A 202 mILE^A 159 6.40 -36.21 93.24 6.50 -36.99 92.61 8.09 -34.49 92.90 8.26 -34.77 91.71 7.52 -35.53 93.86 8.62 -36.51 94.24 3 0 9.12-999 ?-999 ?-999 ? O3 GOL A 202 mALA^A 160 8.39 -33.30 93.43 8.22 -33.22 94.41 10.03 -31.50 93.35 9.98 -31.32 94.55 8.90 -32.21 92.63 7.79 -31.23 92.30 2 0 12.35-999 ?-999 ?-999 ? O3 GOL A 202 mALA.A 161 11.06 -31.11 92.60 10.98 -31.36 91.64 11.89 -28.90 93.03 11.46 -28.45 91.96 12.19 -30.39 93.16 13.47 -30.75 92.41 2 0 11.94-999 ?-999 ?-999 ? O3 GOL B 202 mALA.A 162 12.07 -28.13 94.10 12.35 -28.64 94.91 13.02 -25.94 93.38 14.12 -26.49 93.27 11.85 -26.67 94.06 11.62 -26.09 95.47 2 0 15.16-999 ?-999 ?-999 ? O3 GOL B 202 mVAL.A 163 12.77 -24.72 92.92 11.83 -24.40 93.07 14.85 -23.51 93.24 14.51 -23.16 94.37 13.80 -23.94 92.25 13.23 -22.67 91.58 3 0 16.21-999 ?-999 ?-999 ? O3 GOL B 202 mPRO.A 164 16.13 -23.60 92.87 16.32 -24.01 91.98 17.03 -21.60 94.04 16.57 -20.87 93.17 17.16 -23.10 93.79 18.47 -23.39 93.06 3 0 15.75-999 ?-999 ?-999 ? CL CL D 202 mTHR^A 165 17.41 -21.16 95.24 17.71 -21.88 95.87 18.62 -19.47 96.43 19.49 -20.34 96.53 17.40 -19.75 95.58 16.14 -19.37 96.37 2 0 12.96-999 ?-999 ?-999 ? CL CL D 202 mTYR^A 166 18.71 -18.28 97.00 17.98 -17.64 96.77 19.60 -18.69 99.18 18.47 -18.84 99.63 19.82 -17.96 97.88 19.92 -16.46 98.11 3 0 10.13-999 ?-999 ?-999 ? CL CL D 202 mALA.A 167 20.68 -19.16 99.79 21.54 -18.94 99.32 20.04 -19.08 102.13 20.33 -17.89 102.21 20.61 -19.93 101.01 21.97 -20.44 101.38 2 0 12.05-999 ?-999 ?-999 ? CL CL D 202 mALA.A 168 19.24 -19.71 102.99 19.09 -20.67 102.77 19.65 -18.84 105.24 20.78 -18.41 105.01 18.62 -19.05 104.13 17.44 -19.89 104.62 2 0 14.12-999 ?-999 ?-999 ? CL CL D 202 mGLU.B 11 23.95 -48.19 63.63 23.86 -48.69 62.77 23.89 -48.33 66.19 24.51 -48.06 67.21 24.08 -47.45 64.93 23.13 -46.25 64.97 2 0 15.50-999 ?-999 ?-999 ? O1 GOL A 203 mLYS.B 12 23.05 -49.37 66.12 22.57 -49.42 65.24 22.18 -49.81 68.54 22.72 -48.93 69.21 22.84 -50.33 67.24 24.14 -51.10 67.58 2 0 15.10-999 ?-999 ?-999 ? O1 GOL A 203 mLEU.B 13 21.04 -50.38 68.89 20.74 -51.12 68.29 20.87 -50.70 71.25 21.06 -51.91 71.19 20.29 -49.97 70.05 18.81 -50.37 69.90 3 0 12.14-999 ?-999 ?-999 ? C1 GOL A 203 mLEU^B 14 21.14 -49.97 72.33 20.95 -49.00 72.22 20.52 -51.06 74.42 19.94 -50.32 75.20 21.67 -50.56 73.55 22.53 -49.53 74.28 3 0 13.15-999 ?-999 ?-999 ? C1 GOL A 203 mTHR^B 15 20.19 -52.33 74.28 20.80 -52.85 73.68 19.33 -54.21 75.65 20.17 -54.96 75.19 19.02 -52.89 74.96 17.87 -53.09 73.92 2 0 13.22-999 ?-999 ?-999 ? C1 GOL A 203 mVAL^B 16 18.64 -54.48 76.75 17.99 -53.76 76.99 17.44 -56.33 77.86 16.54 -55.63 78.29 18.81 -55.72 77.54 19.52 -55.43 78.88 3 0 16.01-999 ?-999 ?-999 ? C1 GOL A 203 mASP^B 17 17.30 -57.64 77.67 18.13 -58.09 77.33 16.25 -59.20 79.17 16.90 -60.22 79.13 16.04 -58.35 77.92 15.67 -59.21 76.70 2 0 17.20-999 ?-999 ?-999 ? C3 GOL A 203 mTHR.B 18 15.70 -58.76 80.29 15.17 -57.92 80.17 15.04 -60.74 81.71 14.94 -61.31 82.79 15.86 -59.44 81.58 15.48 -58.49 82.75 2 0 18.96-999 ?-999 ?-999 ? O3 GOL B 203 mTHR.B 19 14.39 -61.18 80.63 14.42 -60.57 79.85 14.48 -63.45 79.80 14.16 -64.62 79.78 13.70 -62.47 80.64 12.27 -62.37 80.10 2 0 18.41-999 ?-999 ?-999 ? O3 GOL B 203 mALA.B 20 15.52 -62.98 79.12 15.70 -62.01 79.28 17.47 -64.54 78.89 18.16 -65.29 78.24 16.32 -63.81 78.21 16.86 -62.97 77.07 2 0 21.92-999 ?-999 ?-999 ? O3 GOL B 203 mHIS.B 21 17.71 -64.28 80.17 17.12 -63.57 80.55 18.32 -65.00 82.39 17.45 -64.23 82.79 18.74 -64.98 80.93 20.09 -64.28 80.84 3 0 21.36-999 ?-999 ?-999 ? O3 GOL B 203 mPRO.B 22 18.91 -65.90 83.18 19.54 -66.54 82.75 19.33 -64.79 85.33 20.38 -64.33 84.86 18.57 -65.88 84.60 19.01 -67.26 85.10 3 0 18.86-999 ?-999 ?-999 ? O3 GOL B 203 mPHE.B 23 18.77 -64.36 86.46 17.90 -64.79 86.68 20.71 -63.89 87.86 20.92 -65.10 87.92 19.41 -63.34 87.28 18.49 -62.86 88.41 3 0 17.58-999 ?-999 ?-999 ? O3 GOL B 203 mLEU.B 24 21.61 -62.97 88.20 21.36 -62.04 87.95 22.43 -63.57 90.32 21.87 -62.71 90.97 22.84 -63.31 88.87 23.84 -62.17 88.78 3 0 19.87-999 ?-999 ?-999 ? O3 GOL B 203 mLYS.B 25 22.72 -64.78 90.79 23.26 -65.34 90.17 23.14 -64.79 93.27 24.34 -64.74 93.13 22.26 -65.23 92.10 22.20 -66.77 92.11 2 0 18.53-999 ?-999 ?-999 ? O3 GOL B 203 mALA~B 26 22.50 -64.47 94.40 21.50 -64.50 94.29 24.30 -63.07 95.61 25.47 -63.40 95.81 23.17 -64.12 95.67 23.67 -65.40 96.37 2 0 18.71-999 ?-999 ?-999 ? O3 GOL B 203 mLEU~B 27 23.94 -61.81 95.38 22.95 -61.71 95.23 25.75 -60.71 96.57 25.25 -60.84 97.69 24.89 -60.70 95.33 24.15 -59.38 95.27 3 0 20.35-999 ?-999 ?-999 ? O3 GOL B 203 mGLY~B 28 27.06 -60.58 96.37 27.30 -60.45 95.41 27.84 -61.77 98.44 28.04 -61.62 99.64 28.05 -60.63 97.46-999.99-999.99-999.99 1 0 22.02-999 ?-999 ?-999 ? O1 SO4 B 201 mGLY~B 29 27.43 -62.92 97.92 27.32 -62.92 96.93 25.89 -64.03 99.59 25.60 -64.96 100.32 27.17 -64.08 98.77-999.99-999.99-999.99 1 0 21.05-999 ?-999 ?-999 ? O1 SO4 B 201 mHIS~B 30 25.09 -62.97 99.46 25.42 -62.28 98.81 22.68 -63.61 99.59 22.00 -63.06 98.71 23.86 -62.85 100.23 23.46 -61.38 100.43 3 0 17.27-999 ?-999 ?-999 ? O1 SO4 B 201 mGLU.B 31 22.45 -64.85 100.01 23.10 -65.19 100.70 20.03 -64.82 99.54 19.78 -64.11 100.51 21.31 -65.62 99.50 21.02 -66.85 100.35 2 0 16.37-999 ?-999 ?-999 ? O1 SO4 B 201 mGLY.B 32 19.21 -64.96 98.51 19.56 -65.56 97.79 17.91 -62.95 97.71 16.85 -62.43 97.42 17.93 -64.27 98.45-999.99-999.99-999.99 1 0 13.65-999 ?-999 ?-999 ? O3 GOL B 203 mTHR^B 33 19.09 -62.40 97.42 19.88 -62.91 97.75 19.82 -61.48 95.34 21.02 -61.74 95.25 19.20 -61.15 96.68 20.06 -60.15 97.43 2 0 14.60-999 ?-999 ?-999 ? O3 GOL B 203 mASP^B 34 18.99 -61.53 94.31 18.04 -61.36 94.56 19.30 -60.52 92.16 18.34 -59.75 92.37 19.43 -61.82 92.94 18.53 -62.87 92.29 2 0 15.27-999 ?-999 ?-999 ? O3 GOL B 203 mILE^B 35 20.23 -60.26 91.25 20.95 -60.96 91.15 20.42 -59.29 89.00 20.99 -60.32 88.63 20.17 -59.05 90.47 21.16 -57.99 90.99 3 0 16.98-999 ?-999 ?-999 ? O3 GOL B 203 mPHE^B 36 19.93 -58.37 88.17 19.37 -57.67 88.62 20.67 -56.94 86.41 19.87 -56.01 86.49 20.19 -58.36 86.72 18.94 -58.69 85.91 3 0 18.80-999 ?-999 ?-999 ? O3 GOL B 203 mPRO^B 37 21.94 -56.76 86.01 22.49 -57.59 85.91 21.92 -54.91 84.45 21.78 -55.70 83.52 22.44 -55.41 85.77 23.95 -55.60 85.68 3 0 16.64-999 ?-999 ?-999 ? O1 GOL B 202 mLEU^B 38 21.64 -53.61 84.39 21.80 -53.11 85.24 22.15 -51.96 82.68 22.66 -52.07 81.56 21.14 -52.99 83.17 19.76 -52.36 83.39 3 0 14.31-999 ?-999 ?-999 ? O1 GOL B 202 mPHE^B 39 22.47 -50.99 83.53 22.01 -51.06 84.41 24.35 -49.67 84.34 23.88 -49.46 85.45 23.42 -49.92 83.17 22.67 -48.62 82.88 3 0 11.59-999 ?-999 ?-999 ? O1 GOL B 202 mMETB 40 25.65 -49.65 84.10 25.91 -49.83 83.15 27.63 -48.38 84.73 28.25 -48.53 83.68 26.60 -49.39 85.16 27.28 -50.69 85.56 2 0 12.05-999 ?-999 ?-999 ? O1 GOL B 202 mASP^B 41 27.82 -47.37 85.56 27.26 -47.42 86.39 29.51 -45.99 86.57 29.08 -45.16 87.36 28.75 -46.29 85.29 27.97 -45.09 84.78 2 0 10.63-999 ?-999 ?-999 ? O2 GOL B 202 mPRO.B 42 30.63 -46.69 86.79 30.82 -47.39 86.10 32.12 -45.10 88.02 32.52 -44.69 89.09 31.48 -46.47 87.96 32.60 -47.49 87.79 3 0 12.48-999 ?-999 ?-999 ? O2 GOL B 202 mTYR.B 43 32.21 -44.39 86.89 31.76 -44.81 86.10 32.02 -41.94 87.16 32.51 -40.89 87.57 32.92 -43.12 86.85 33.64 -43.00 85.52 3 0 11.80-999 ?-999 ?-999 ? O2 GOL B 202 mASN.B 44 30.72 -42.09 86.95 30.46 -42.92 86.46 29.05 -41.56 88.70 28.26 -40.84 89.29 29.76 -41.08 87.42 28.77 -40.71 86.32 2 0 8.10-999 ?-999 ?-999 ? O2 GOL B 202 mGLY.B 45 29.36 -42.78 89.13 30.03 -43.27 88.57 27.26 -43.56 90.17 26.49 -43.15 91.01 28.75 -43.34 90.33-999.99-999.99-999.99 1 0 8.84-999 ?-999 ?-999 ? C3 GOL B 202 mLEU^B 46 26.87 -44.23 89.10 27.62 -44.56 88.53 25.26 -45.89 88.34 26.13 -46.45 87.68 25.46 -44.47 88.80 25.03 -43.56 87.65 3 0 6.91-999 ?-999 ?-999 ? C3 GOL B 202 mMETB 47 24.13 -46.48 88.70 23.54 -45.95 89.31 22.31 -47.96 88.16 21.61 -47.37 88.97 23.81 -47.82 88.22 24.44 -48.92 89.10 2 0 9.15-999 ?-999 ?-999 ? C3 GOL B 202 mVAL^B 48 21.81 -48.69 87.18 22.50 -49.05 86.55 20.30 -50.43 86.99 20.89 -51.03 86.09 20.39 -48.94 87.03 19.80 -48.32 85.74 3 0 10.00-999 ?-999 ?-999 ? C1 GOL B 202 mMETB 49 19.59 -51.03 87.94 19.12 -50.40 88.56 18.11 -53.05 88.30 17.22 -52.36 88.78 19.51 -52.49 88.06 20.28 -52.92 89.31 2 0 13.48-999 ?-999 ?-999 ? C3 GOL B 202 mARG^B 50 17.96 -54.33 88.00 18.71 -54.72 87.46 17.19 -56.05 89.53 18.28 -56.63 89.50 16.78 -55.09 88.42 16.02 -55.76 87.28 2 0 16.18-999 ?-999 ?-999 ? O3 GOL B 203 mALA^B 51 16.32 -56.16 90.53 15.49 -55.61 90.42 15.35 -57.89 91.98 14.20 -57.47 91.79 16.58 -57.02 91.69 16.93 -56.18 92.89 2 0 13.83-999 ?-999 ?-999 ? O3 GOL B 203 mSER^B 52 15.61 -59.11 92.44 16.59 -59.31 92.53 14.93 -60.54 94.18 16.00 -61.12 94.38 14.57 -60.06 92.79 14.56 -61.23 91.79 2 0 10.83-999 ?-999 ?-999 ? O3 GOL B 203 mPHE^B 53 14.02 -60.30 95.14 13.18 -59.87 94.80 13.30 -61.74 97.04 12.08 -61.69 96.84 14.24 -60.63 96.53 14.02 -59.40 97.41 3 0 9.71-999 ?-999 ?-999 ? O3 GOL B 203 mALA.B 54 13.88 -62.70 97.76 14.88 -62.61 97.85 12.35 -63.26 99.55 12.64 -62.18 100.06 13.14 -63.77 98.34 14.11 -64.88 98.78 2 0 8.89-999 ?-999 ?-999 ? C3 GOL B 203 mPRO.B 55 11.34 -64.02 99.99 11.12 -64.81 99.42 11.50 -63.84 102.46 12.38 -64.71 102.50 10.64 -63.67 101.22 9.52 -64.72 101.30 3 0 7.25-999 ?-999 ?-999 ? C3 GOL B 203 mGLY.B 56 11.24 -63.02 103.47 10.55 -62.33 103.26 13.35 -62.68 104.86 14.11 -63.27 105.62 11.91 -63.13 104.76-999.99-999.99-999.99 1 0 5.91-999 ?-999 ?-999 ? O1 SO4 B 201 mLEU.B 57 13.73 -61.65 104.12 13.03 -61.28 103.52 15.14 -59.86 104.99 14.17 -59.11 105.04 15.09 -61.14 104.21 15.69 -60.87 102.83 3 0 7.59-999 ?-999 ?-999 ? O1 SO4 B 201 mTHR.B 58 16.28 -59.63 105.62 16.93 -60.38 105.56 17.99 -58.12 105.98 18.87 -58.83 106.45 16.55 -58.40 106.32 16.35 -58.58 107.82 2 0 7.90-999 ?-999 ?-999 ? O1 SO4 B 201 mLEU.B 59 18.23 -57.14 105.12 17.41 -56.68 104.78 20.27 -55.92 105.77 19.66 -55.57 106.77 19.58 -56.79 104.71 19.52 -56.08 103.36 3 0 11.56-999 ?-999 ?-999 ? O1 SO4 B 201 mPRO.B 60 21.57 -55.62 105.57 22.00 -55.97 104.75 21.88 -53.31 106.47 21.41 -52.87 105.42 22.24 -54.79 106.58 23.74 -54.98 106.26 3 0 14.16-999 ?-999 ?-999 ? O1 SO4 B 201 mLEU^B 61 22.12 -52.56 107.55 22.45 -53.08 108.34 22.90 -50.47 106.61 24.12 -50.69 106.68 21.90 -51.12 107.57 22.09 -50.56 108.99 3 0 15.43-999 ?-999 ?-999 ? O1 SO4 B 201 mHIS^B 62 22.36 -49.70 105.67 21.37 -49.64 105.70 22.95 -47.52 104.77 21.83 -47.04 104.54 23.16 -49.02 104.68 22.73 -49.40 103.25 3 0 18.08-999 ?-999 ?-999 ? O1 SO4 B 201 mPHE^B 63 24.01 -46.78 105.10 24.81 -47.28 105.44 24.19 -45.19 103.47 25.14 -45.77 102.96 23.96 -45.34 104.96 25.10 -44.65 105.67 3 0 16.76-999 ?-999 ?-999 ? O3 GOL B 202 mHIS.B 64 23.33 -44.45 102.77 22.58 -44.07 103.31 23.81 -42.76 101.08 23.17 -41.87 101.65 23.51 -44.24 101.33 22.31 -44.77 100.52 3 0 13.01-999 ?-999 ?-999 ? O3 GOL B 202 mTHR.B 65 24.79 -42.50 100.21 25.20 -43.31 99.79 24.45 -40.41 98.82 24.18 -39.23 98.98 25.22 -41.14 99.92 26.74 -41.10 99.60 2 0 11.35-999 ?-999 ?-999 ? O3 GOL B 202 mGLY.B 66 24.10 -41.08 97.73 24.34 -42.05 97.75 21.95 -40.72 96.55 21.43 -41.40 97.40 23.42 -40.41 96.62-999.99-999.99-999.99 1 0 7.52-999 ?-999 ?-999 ? O3 GOL B 202 mTHR.B 67 21.27 -40.24 95.51 21.83 -39.76 94.84 19.49 -41.85 94.94 20.28 -42.53 94.29 19.84 -40.43 95.39 19.21 -39.44 94.39 2 0 -5.64-999 ?-999 ?-999 ? O3 GOL B 202s mVAL^B 68 18.29 -42.27 95.32 17.80 -41.64 95.92 16.35 -43.28 94.34 15.59 -42.50 94.90 17.74 -43.54 94.89 17.62 -44.54 96.00 3 0 7.30-999 ?-999 ?-999 ? O3 GOL B 202 mHIS^B 69 16.08 -43.88 93.19 16.86 -44.39 92.82 14.45 -45.28 92.40 15.13 -46.01 91.69 14.79 -43.83 92.52 14.90 -43.22 91.13 3 0 7.88-999 ?-999 ?-999 ? O3 GOL B 202 mMETB 70 13.41 -45.70 93.10 12.91 -44.97 93.56 11.61 -47.32 92.70 10.72 -46.54 93.03 13.04 -47.10 93.19 13.09 -47.46 94.67 2 0 11.51-999 ?-999 ?-999 ? O3 GOL B 202 mTYR^B 71 11.40 -48.38 91.93 12.22 -48.88 91.68 9.88 -50.24 91.76 10.69 -51.07 91.32 10.06 -48.76 91.50 9.81 -48.48 90.01 3 0 12.48-999 ?-999 ?-999 ? O1 GOL A 202 mTHR^B 72 8.81 -50.55 92.47 8.25 -49.76 92.72 7.47 -52.46 91.88 6.34 -51.94 91.83 8.48 -51.91 92.86 7.88 -51.89 94.25 2 0 10.81-999 ?-999 ?-999 ? O2 GOL B 203 mILE^B 73 7.86 -53.51 91.16 8.78 -53.83 91.37 6.05 -55.14 90.76 4.86 -55.18 90.44 7.01 -54.12 90.15 7.86 -54.80 89.07 3 0 10.39-999 ?-999 ?-999 ? O3 GOL B 203 mSER^B 74 6.57 -55.99 91.63 7.55 -55.89 91.78 6.29 -57.33 93.67 7.45 -56.97 94.01 5.73 -56.98 92.29 5.61 -58.23 91.45 2 0 6.64-999 ?-999 ?-999 ? O3 GOL B 203 mGLY.B 75 5.45 -57.99 94.46 4.54 -58.15 94.07 5.64 -57.39 96.84 4.73 -56.58 96.74 5.83 -58.44 95.78-999.99-999.99-999.99 1 0 3.74-999 ?-999 ?-999 ? O3 GOL B 203 mCYH^B 76 6.51 -57.41 97.85 7.23 -58.10 97.77 7.64 -56.32 99.84 8.23 -57.32 100.28 6.38 -56.47 98.96 5.20 -56.91 99.83 2 0 4.82-999 ?-999 ?-999 ? O2 GOL B 203 mTRP^B 77 8.03 -55.07 100.09 7.48 -54.37 99.64 8.96 -53.50 101.76 8.06 -52.71 101.48 9.16 -54.77 100.96 10.46 -54.70 100.17 3 0 8.49-999 ?-999 ?-999 ? O2 GOL B 203 mTYR^B 78 9.79 -53.32 102.78 10.46 -54.05 102.92 11.04 -51.85 104.30 11.86 -52.75 104.50 9.72 -52.13 103.61 8.62 -52.31 104.67 3 0 -8.59-999 ?-999 ?-999 ? O2 SO4 B 201s mTYR^B 79 11.24 -50.58 104.65 10.54 -49.94 104.35 12.05 -50.34 106.89 10.94 -50.00 107.29 12.41 -50.19 105.42 12.88 -48.77 105.11 3 0 10.50-999 ?-999 ?-999 ? O2 SO4 B 201 mTHR.B 80 12.97 -50.87 107.69 13.82 -51.11 107.22 12.28 -49.80 109.83 11.47 -49.86 110.75 12.76 -51.07 109.13 14.07 -51.52 109.83 2 0 9.37-999 ?-999 ?-999 ? O1 SO4 B 201 mGLU.B 81 12.77 -48.66 109.36 13.36 -48.76 108.56 11.20 -46.70 109.44 10.85 -45.64 109.90 12.46 -47.38 109.97 13.69 -46.45 109.97 2 0 12.60-999 ?-999 ?-999 ? O2 SO4 B 201 mTYR.B 82 10.51 -47.33 108.49 10.94 -48.17 108.17 8.32 -48.01 107.71 7.90 -48.21 106.58 9.23 -46.83 107.99 9.41 -46.07 106.68 3 0 12.02-999 ?-999 ?-999 ? O2 SO4 B 201 mPRO.B 83 7.97 -48.77 108.76 8.27 -48.45 109.66 5.76 -49.72 108.03 5.15 -50.62 107.45 7.18 -49.98 108.53 7.16 -50.67 109.89 3 0 8.65-999 ?-999 ?-999 ? O2 SO4 B 201 mGLY.B 84 5.25 -48.51 108.24 5.84 -47.89 108.74 3.85 -47.72 106.31 2.80 -47.28 105.85 3.92 -48.16 107.76-999.99-999.99-999.99 1 0 10.93-999 ?-999 ?-999 ? O2 SO4 B 201 mGLN.B 85 4.94 -47.80 105.57 5.75 -48.14 106.04 5.54 -48.51 103.35 6.59 -48.34 102.73 4.91 -47.42 104.16 5.64 -46.11 103.94 2 0 8.59-999 ?-999 ?-999 ? O1 GOL A 202 mLYS.B 86 4.86 -49.66 103.37 4.03 -49.63 103.92 5.23 -50.55 101.16 4.38 -49.79 100.73 5.30 -50.84 102.65 4.45 -52.04 103.05 2 0 9.89-999 ?-999 ?-999 ? O2 SO4 B 201 mGLN^B 87 6.15 -51.12 100.40 6.77 -51.72 100.90 5.75 -52.14 98.25 6.25 -53.22 98.51 6.23 -50.89 98.97 7.68 -50.59 98.58 2 0 9.39-999 ?-999 ?-999 ? O2 GOL B 203 mTHR^B 88 4.80 -51.96 97.33 4.55 -51.01 97.18 4.04 -52.71 95.13 4.50 -51.63 94.70 4.19 -53.07 96.61 2.82 -53.43 97.24 2 0 6.80-999 ?-999 ?-999 ? O2 GOL B 203 mALA.B 89 3.42 -53.59 94.34 3.07 -54.39 94.82 2.85 -51.95 92.56 1.84 -51.46 93.08 3.30 -53.36 92.89 2.34 -54.36 92.28 2 0 8.05-999 ?-999 ?-999 ? O2 GOL B 203 mGLY.B 90 3.62 -51.28 91.71 4.42 -51.79 91.41 3.78 -48.79 92.13 3.54 -47.63 91.79 3.29 -49.93 91.26-999.99-999.99-999.99 1 0 9.82-999 ?-999 ?-999 ? O1 GOL A 202 mCYH^B 91 4.44 -49.11 93.24 4.58 -50.08 93.40 6.26 -47.51 93.70 7.17 -48.25 93.34 4.93 -48.07 94.13 5.06 -48.59 95.53 2 0 7.41-999 ?-999 ?-999 ? O1 GOL A 202 mTYR^B 92 6.37 -46.18 93.75 5.53 -45.71 94.00 8.15 -44.85 94.74 7.37 -44.33 95.55 7.61 -45.48 93.45 7.39 -44.42 92.39 3 0 8.35-999 ?-999 ?-999 ? O1 GOL A 202 mLEU^B 93 9.46 -44.90 94.93 9.97 -45.41 94.23 11.27 -43.40 95.66 12.08 -43.80 94.83 10.10 -44.27 96.09 10.57 -45.33 97.09 3 0 9.38-999 ?-999 ?-999 ? O1 GOL A 202 mTYR^B 94 11.35 -42.20 96.23 10.57 -41.98 96.81 13.18 -41.12 97.35 12.58 -40.69 98.32 12.47 -41.28 96.02 12.02 -39.92 95.54 3 0 10.12-999 ?-999 ?-999 ? O3 GOL B 202 mGLU^B 95 14.45 -41.48 97.38 14.78 -41.88 96.52 16.39 -40.27 98.28 17.27 -40.51 97.47 15.29 -41.31 98.56 15.96 -42.63 98.92 2 0 10.18-999 ?-999 ?-999 ? O3 GOL B 202 mPRO.B 96 16.35 -39.12 98.96 15.58 -38.96 99.57 18.71 -38.72 99.40 18.63 -39.60 100.26 17.45 -38.20 98.71 16.99 -36.91 99.38 3 0 9.11-999 ?-999 ?-999 ? O3 GOL B 202 mGLY.B 97 19.86 -38.20 99.03 19.80 -37.48 98.33 21.21 -38.35 101.10 20.62 -37.38 101.56 21.10 -38.69 99.62-999.99-999.99-999.99 1 0 9.62-999 ?-999 ?-999 ? O3 GOL B 202 mGLY.B 98 21.94 -39.18 101.84 22.26 -39.99 101.36 21.46 -39.65 104.32 21.74 -39.49 105.51 22.22 -38.88 103.25-999.99-999.99-999.99 1 0 13.36-999 ?-999 ?-999 ? O3 GOL B 202 mSER.B 99 20.49 -40.46 103.90 20.35 -40.46 102.91 20.40 -42.61 105.11 21.32 -43.02 104.41 19.72 -41.26 104.86 18.29 -41.50 104.34 2 0 15.04-999 ?-999 ?-999 ? O3 GOL B 202 mILE^B 100 19.91 -43.29 106.14 19.20 -42.79 106.65 19.13 -45.53 106.59 18.20 -45.24 107.37 20.36 -44.63 106.49 21.15 -44.63 107.80 3 0 17.49-999 ?-999 ?-999 ? O3 GOL B 202 mHIS.B 101 19.11 -46.61 105.82 19.91 -46.73 105.24 18.34 -49.01 105.92 19.52 -49.37 105.89 17.96 -47.52 105.85 17.01 -47.21 104.68 3 0 15.31-999 ?-999 ?-999 ? O1 SO4 B 201 mGLN.B 102 17.33 -49.86 106.11 16.45 -49.39 106.19 16.32 -52.01 105.49 15.18 -51.92 105.93 17.49 -51.32 106.21 17.52 -51.81 107.64 2 0 12.09-999 ?-999 ?-999 ? O1 SO4 B 201 mPHE^B 103 16.64 -52.74 104.44 17.63 -52.83 104.29 15.15 -54.64 104.19 15.94 -55.39 104.74 15.66 -53.36 103.57 16.35 -53.61 102.22 3 0 10.43-999 ?-999 ?-999 ? O1 SO4 B 201 mASN^B 104 13.84 -54.87 104.10 13.34 -54.13 103.65 12.15 -56.63 103.65 11.44 -55.85 103.02 13.19 -56.09 104.60 12.40 -55.82 105.88 2 0 6.79-999 ?-999 ?-999 ? O1 SO4 B 201 mTHR.B 105 12.05 -57.95 103.54 12.79 -58.44 103.99 10.25 -59.39 103.92 10.90 -60.16 104.62 10.94 -58.59 102.82 11.34 -59.55 101.68 2 0 6.22-999 ?-999 ?-999 ? O1 SO4 B 201 mPRO.B 106 8.95 -59.19 104.09 8.52 -58.52 103.48 8.33 -61.44 104.92 8.23 -61.92 103.80 8.24 -59.95 105.12 6.79 -59.52 104.95 3 0 -3.61-999 ?-999 ?-999 ? O3 SO4 B 201s mARG.B 107 8.51 -62.17 106.03 8.59 -61.61 106.85 7.36 -64.30 105.36 7.49 -65.37 104.77 8.56 -63.64 106.03 8.70 -64.14 107.47 2 0 -3.78-999 ?-999 ?-999 ? O3 SO4 B 201s mASP.B 108 6.20 -63.65 105.45 6.25 -62.78 105.94 4.71 -63.84 103.40 3.63 -64.12 102.89 4.97 -64.20 104.86 3.74 -63.86 105.72 2 0 5.20-999 ?-999 ?-999 ? O3 SO4 B 201 mASN.B 109 5.66 -63.18 102.73 6.43 -62.87 103.29 5.38 -64.32 100.65 6.07 -65.26 101.03 5.53 -62.95 101.29 6.78 -62.28 100.69 2 0 -3.83-999 ?-999 ?-999 ? C3 GOL B 203s mGLU.B 110 4.47 -64.44 99.70 3.95 -63.61 99.50 5.25 -65.91 97.89 5.58 -67.04 97.57 4.27 -65.71 99.03 2.82 -65.88 98.58 2 0 -3.53-999 ?-999 ?-999 ? O1 GOL B 203s mGLY.B 111 5.76 -64.84 97.30 5.43 -63.97 97.66 7.85 -63.97 96.22 8.17 -63.39 97.27 6.71 -64.97 96.20-999.99-999.99-999.99 1 0 -3.77-999 ?-999 ?-999 ? O3 GOL B 203s mGLN.B 112 8.49 -63.81 95.06 8.11 -64.35 94.31 9.17 -61.47 94.87 8.03 -61.17 94.49 9.63 -62.92 94.91 10.41 -63.24 93.62 2 0 5.41-999 ?-999 ?-999 ? O3 GOL B 203 mTHR^B 113 10.04 -60.57 95.30 10.89 -60.96 95.65 10.65 -58.57 94.18 11.86 -58.63 94.28 9.76 -59.15 95.26 9.95 -58.49 96.64 2 0 5.98-999 ?-999 ?-999 ? O3 GOL B 203 mGLU^B 114 10.03 -58.04 93.14 9.03 -58.04 93.23 10.80 -56.01 91.97 9.77 -55.35 92.14 10.74 -57.53 91.98 10.03 -57.99 90.70 2 0 8.84-999 ?-999 ?-999 ? O3 GOL B 203 mVAL^B 115 11.99 -55.46 91.77 12.74 -56.12 91.65 13.17 -53.57 90.65 14.03 -54.33 90.23 12.17 -54.01 91.72 12.67 -53.42 93.07 3 0 11.97-999 ?-999 ?-999 ? O3 GOL B 203 mILE^B 116 13.04 -52.32 90.23 12.24 -51.85 90.60 14.39 -50.40 89.96 13.52 -49.63 90.36 13.99 -51.72 89.31 13.43 -51.49 87.87 3 0 14.39-999 ?-999 ?-999 ? C1 GOL B 202 mPHE^B 117 15.68 -50.14 90.07 16.30 -50.82 89.69 17.29 -48.27 90.10 18.04 -48.91 89.36 16.09 -48.92 90.73 16.38 -49.20 92.21 3 0 11.07-999 ?-999 ?-999 ? O3 GOL B 202 mMETB 118 17.47 -46.99 90.40 16.75 -46.60 90.98 19.29 -45.69 91.16 18.71 -44.87 91.86 18.61 -46.24 89.93 18.20 -45.08 89.04 2 0 -7.58-999 ?-999 ?-999 ? C3 GOL B 202s mLEU^B 119 20.52 -46.12 91.39 20.87 -46.73 90.68 22.53 -44.88 92.20 23.42 -45.33 91.48 21.29 -45.74 92.55 21.74 -47.01 93.26 3 0 7.49-999 ?-999 ?-999 ? C3 GOL B 202 mSER^B 120 22.58 -43.67 92.72 21.76 -43.41 93.23 24.54 -42.88 93.83 24.02 -43.19 94.89 23.74 -42.81 92.56 23.36 -41.33 92.30 2 0 -5.75-999 ?-999 ?-999 ? C3 GOL B 202s mGLY.B 121 25.82 -42.58 93.72 26.10 -42.40 92.77 27.22 -43.89 95.33 27.63 -44.72 94.52 26.72 -42.53 94.87-999.99-999.99-999.99 1 0 8.80-999 ?-999 ?-999 ? C3 GOL B 202 mCYH^B 122 27.20 -44.10 96.64 26.88 -43.33 97.18 26.98 -45.59 98.56 26.29 -44.71 99.08 27.64 -45.36 97.20 29.15 -45.34 97.39 2 0 12.19-999 ?-999 ?-999 ? C3 GOL B 202 mASN^B 123 27.20 -46.78 99.11 27.77 -47.39 98.55 27.78 -47.53 101.35 28.63 -48.35 101.03 26.67 -47.17 100.41 25.78 -48.42 100.34 2 0 14.88-999 ?-999 ?-999 ? O3 GOL B 202 mVAL^B 124 27.76 -46.91 102.52 27.05 -46.21 102.61 27.94 -48.20 104.47 26.92 -47.83 105.08 28.70 -47.23 103.56 29.13 -46.01 104.35 3 0 18.11-999 ?-999 ?-999 ? O3 GOL B 202 mASN^B 125 28.43 -49.43 104.56 29.30 -49.56 104.08 28.14 -50.59 106.77 29.33 -50.61 107.11 27.75 -50.51 105.29 28.04 -51.83 104.60 2 0 20.72-999 ?-999 ?-999 ? O3 GOL B 202 mPHE^B 126 27.11 -50.64 107.63 26.22 -50.64 107.18 26.48 -51.86 109.68 25.50 -52.34 109.07 27.28 -50.69 109.08 26.82 -49.36 109.71 3 0 20.28-999 ?-999 ?-999 ? O1 SO4 B 201 mLEU.B 135 32.43 -50.04 102.01 32.82 -50.54 102.79 31.41 -50.12 99.66 32.13 -50.97 99.15 31.88 -49.32 100.87 32.90 -48.36 100.30 3 0 18.99-999 ?-999 ?-999 ? C3 GOL B 202 mSER^B 136 30.23 -49.76 99.15 29.75 -49.06 99.66 29.29 -49.28 96.97 28.32 -48.58 97.21 29.72 -50.37 97.95 28.53 -51.27 98.28 2 0 16.75-999 ?-999 ?-999 ? C3 GOL B 202 mASP^B 137 30.05 -49.14 95.88 30.84 -49.74 95.87 29.55 -48.99 93.51 29.80 -50.20 93.50 29.74 -48.19 94.80 30.84 -47.12 94.65 2 0 13.80-999 ?-999 ?-999 ? C3 GOL B 202 mALA~B 138 29.13 -48.33 92.43 28.99 -47.35 92.59 30.08 -49.89 90.74 29.87 -50.97 90.19 28.91 -49.00 91.15 28.58 -47.99 90.06 2 0 12.78-999 ?-999 ?-999 ? C3 GOL B 202 mGLY~B 139 31.30 -49.44 91.02 31.30 -48.56 91.48 32.60 -51.52 91.38 32.83 -52.53 90.73 32.51 -50.18 90.68-999.99-999.99-999.99 1 0 15.98-999 ?-999 ?-999 ? C3 GOL B 202 mVAL~B 140 32.40 -51.52 92.69 32.23 -50.62 93.08 31.35 -53.72 93.01 31.62 -54.92 92.82 32.44 -52.75 93.47 32.31 -52.46 94.99 3 0 18.29-999 ?-999 ?-999 ? C3 GOL B 202 mILE~B 141 30.14 -53.21 92.79 30.05 -52.23 92.97 29.36 -54.54 90.92 29.01 -55.67 90.59 29.05 -54.03 92.32 27.66 -53.28 92.32 3 0 17.21-999 ?-999 ?-999 ? C3 GOL B 202 mLYS~B 142 29.99 -53.71 90.09 30.20 -52.80 90.46 31.38 -55.28 88.79 31.27 -56.23 88.04 30.34 -54.15 88.74 30.85 -52.99 87.87 2 0 17.64-999 ?-999 ?-999 ? C3 GOL B 202 mASN~B 143 32.37 -55.17 89.67 32.37 -54.33 90.22 32.69 -57.53 90.20 33.08 -58.59 89.73 33.36 -56.24 89.81 34.43 -55.91 90.85 2 0 21.07-999 ?-999 ?-999 ? C3 GOL B 202 mTRP~B 144 31.68 -57.45 91.06 31.48 -56.53 91.41 30.19 -59.19 90.23 30.28 -60.36 89.91 30.96 -58.65 91.43 30.02 -58.42 92.62 3 0 22.01-999 ?-999 ?-999 ? C3 GOL B 202 mVAL~B 145 29.46 -58.31 89.56 29.52 -57.38 89.91 29.43 -59.45 87.36 29.04 -60.53 86.93 28.64 -58.70 88.42 27.94 -57.47 87.81 3 0 20.99-999 ?-999 ?-999 ? C3 GOL B 202 mASP~B 146 30.56 -58.88 86.97 30.76 -58.02 87.43 31.92 -60.84 86.41 31.99 -61.76 85.62 31.42 -59.49 85.96 32.58 -58.57 85.60 2 0 23.04-999 ?-999 ?-999 ? C3 GOL B 202 mARG~B 147 32.25 -60.96 87.68 32.12 -60.12 88.22 31.64 -63.24 88.35 31.88 -64.42 88.10 32.76 -62.19 88.23 33.49 -61.88 89.55 2 0 25.86-999 ?-999 ?-999 ? C3 GOL B 202 mALA~B 148 30.42 -62.80 88.68 30.37 -61.82 88.86 28.94 -64.25 87.38 28.66 -65.44 87.21 29.27 -63.71 88.77 28.06 -62.99 89.36 2 0 25.91-999 ?-999 ?-999 ? C3 GOL B 202 mILE~B 149 29.02 -63.38 86.38 29.25 -62.44 86.66 29.68 -64.95 84.60 29.20 -65.94 84.03 28.78 -63.77 85.00 28.94 -62.57 84.03 3 0 26.13-999 ?-999 ?-999 ? C3 GOL B 202 mARG~B 150 30.97 -64.86 84.93 31.22 -64.00 85.37 31.55 -67.17 85.50 31.28 -68.22 84.96 31.91 -65.95 84.66 33.37 -65.55 84.92 2 0 29.25-999 ?-999 ?-999 ? C3 GOL B 202 mGLU~B 151 31.52 -66.99 86.83 31.67 -66.04 87.09 29.95 -68.85 87.71 29.90 -70.04 88.01 31.28 -68.09 87.80 31.49 -67.58 89.24 2 0 28.78-999 ?-999 ?-999 ? O3 GOL B 203 mGLN~B 152 28.89 -68.17 87.31 29.06 -67.20 87.15 27.35 -69.10 85.63 26.23 -69.44 85.23 27.58 -68.82 87.12 26.46 -67.93 87.66 2 0 25.82-999 ?-999 ?-999 ? O3 GOL B 203 mASP.B 153 28.39 -68.94 84.81 29.21 -68.61 85.27 27.07 -68.63 82.77 26.38 -69.26 81.97 28.32 -69.23 83.39 28.33 -70.75 83.21 2 0 28.14-999 ?-999 ?-999 ? O3 GOL B 203 mASN.B 154 26.79 -67.40 83.15 27.45 -66.99 83.78 25.98 -65.90 81.45 26.95 -65.14 81.47 25.60 -66.72 82.69 25.07 -65.86 83.84 2 0 25.66-999 ?-999 ?-999 ? O3 GOL B 203 mGLY.B 155 25.21 -66.05 80.38 24.44 -66.68 80.52 24.79 -63.98 78.96 24.63 -63.52 77.85 25.48 -65.33 79.13-999.99-999.99-999.99 1 0 27.46-999 ?-999 ?-999 ? O3 GOL B 203 mLEU.B 156 24.39 -63.33 80.04 24.60 -63.78 80.91 24.73 -60.96 79.55 25.95 -61.15 79.65 23.71 -62.05 79.91 22.93 -61.69 81.19 3 0 24.01-999 ?-999 ?-999 ? O1 GOL B 202 mARG.B 157 24.20 -59.84 79.08 23.22 -59.88 78.92 24.25 -57.45 79.33 23.00 -57.46 79.39 25.01 -58.67 78.81 25.39 -58.53 77.34 2 0 21.30-999 ?-999 ?-999 ? O1 GOL B 202 mTYR.B 158 25.01 -56.43 79.74 25.99 -56.61 79.65 25.25 -54.04 79.61 26.21 -54.29 78.88 24.48 -55.18 80.26 24.56 -55.15 81.80 3 0 17.51-999 ?-999 ?-999 ? O1 GOL B 202 mILE^B 159 24.83 -52.81 79.87 24.06 -52.76 80.51 26.40 -51.00 80.27 26.07 -50.85 81.45 25.44 -51.63 79.28 24.36 -50.59 78.92 3 0 14.92-999 ?-999 ?-999 ? O1 GOL B 202 mALA^B 160 27.57 -50.59 79.80 27.69 -50.70 78.81 29.20 -48.80 80.09 29.37 -48.73 78.88 28.56 -50.02 80.70 29.62 -51.07 81.03 2 0 14.42-999 ?-999 ?-999 ? O1 GOL B 202 mALA.B 161 29.54 -47.84 80.95 29.32 -48.06 81.90 31.66 -46.73 80.76 32.06 -47.04 81.87 30.18 -46.59 80.53 29.64 -45.42 81.33 2 0 13.14-999 ?-999 ?-999 ? O1 GOL B 202 mALA.B 162 32.47 -46.51 79.73 32.00 -46.30 78.87 34.44 -45.33 80.54 33.76 -44.32 80.59 33.92 -46.59 79.88 34.60 -46.80 78.52 2 0 16.18-999 ?-999 ?-999 ? O2 GOL B 202 mVAL.B 163 35.64 -45.39 81.07 36.08 -46.28 81.02 36.50 -43.19 80.60 36.95 -43.53 79.51 36.23 -44.22 81.69 37.58 -44.53 82.39 3 0 16.23-999 ?-999 ?-999 ? O2 GOL B 202 mPRO.B 164 36.16 -41.92 80.86 35.64 -41.77 81.70 38.07 -40.90 79.70 38.78 -41.32 80.59 36.57 -40.88 79.92 36.16 -39.60 80.65 3 0 16.04-999 ?-999 ?-999 ? O3 GOL D 204 mTHR^B 165 38.53 -40.48 78.53 37.81 -40.21 77.89 40.29 -39.23 77.37 39.38 -38.50 76.99 39.98 -40.44 78.22 40.43 -41.66 77.40 2 0 17.10-999 ?-999 ?-999 ? O3 GOL D 204 mTYR^B 166 41.57 -39.01 77.06 42.22 -39.65 77.47 41.27 -38.22 74.87 41.14 -39.38 74.49 41.95 -37.89 76.19 43.47 -37.71 76.03 3 0 17.00-999 ?-999 ?-999 ? O3 GOL D 204 mALA.B 167 40.77 -37.19 74.20 40.94 -36.30 74.62 40.98 -37.75 71.89 42.11 -37.26 71.86 40.02 -37.37 72.97 39.28 -36.10 72.58 2 0 18.23-999 ?-999 ?-999 ? C3 GOL D 204 mALA.B 168 40.52 -38.64 71.02 39.60 -38.96 71.22 41.37 -37.97 68.86 42.42 -37.58 68.35 41.32 -39.10 69.88 40.70 -40.33 69.27 2 0 21.92-999 ?-999 ?-999 ? C3 GOL D 204 mGLU.C 11 47.47 -45.52 86.05 47.99 -46.29 86.43 47.58 -43.15 85.42 48.62 -43.10 86.07 46.68 -44.38 85.50 45.46 -44.08 86.38 2 0 21.34-999 ?-999 ?-999 ? O3 GOL D 204 mLYS.C 12 47.18 -42.18 84.60 46.38 -42.44 84.05 46.66 -39.92 84.60 45.55 -40.30 84.21 47.85 -40.87 84.50 48.61 -40.71 83.17 2 0 19.19-999 ?-999 ?-999 ? O1 SO4 D 201 mLEU.C 13 46.87 -38.71 85.13 47.81 -38.52 85.39 45.29 -37.22 83.96 46.09 -36.96 83.06 45.75 -37.78 85.29 46.11 -36.61 86.22 3 0 15.56-999 ?-999 ?-999 ? O3 GOL D 204 mLEU^C 14 43.98 -37.04 83.84 43.46 -37.34 84.64 43.38 -34.98 82.86 42.50 -34.44 83.52 43.38 -36.48 82.64 41.98 -37.05 82.45 3 0 13.60-999 ?-999 ?-999 ? O3 GOL D 204 mTHR^C 15 44.39 -34.32 82.32 44.98 -34.88 81.74 44.83 -32.12 81.24 45.54 -32.57 80.34 44.61 -32.90 82.53 45.85 -32.71 83.43 2 0 12.19-999 ?-999 ?-999 ? O3 GOL D 204 mVAL^C 16 44.23 -30.92 81.17 43.70 -30.70 81.99 44.87 -28.63 80.43 44.27 -27.93 81.24 44.33 -30.03 80.02 42.95 -29.81 79.40 3 0 11.92-999 ?-999 ?-999 ? O3 GOL D 204 mASP^C 17 46.00 -28.21 79.85 46.39 -28.87 79.21 46.17 -25.93 79.05 46.69 -26.00 77.94 46.59 -26.90 80.15 48.12 -27.01 80.21 2 0 9.69-999 ?-999 ?-999 ? O2 GOL G 204 mTHR.C 18 45.27 -25.02 79.38 44.99 -25.05 80.34 45.73 -23.01 77.94 45.46 -22.33 76.95 44.73 -24.08 78.41 43.47 -23.38 78.94 2 0 7.75-999 ?-999 ?-999 ? O2 GOL G 204 mTHR.C 19 46.84 -22.84 78.64 46.90 -23.42 79.46 48.94 -22.56 77.33 49.80 -21.85 76.83 47.89 -21.90 78.25 48.63 -21.28 79.47 2 0 4.55-999 ?-999 ?-999 ? O2 GOL G 204 mALA.C 20 48.87 -23.88 77.10 48.07 -24.32 77.51 49.65 -24.60 74.79 50.51 -25.03 74.02 49.89 -24.59 76.30 50.05 -26.02 76.79 2 0 7.66-999 ?-999 ?-999 ? O2 GOL G 204 mHIS.C 21 48.49 -24.15 74.36 47.88 -23.84 75.09 47.16 -23.01 72.75 46.50 -22.62 73.70 48.15 -24.13 72.94 47.48 -25.43 72.51 3 0 9.03-999 ?-999 ?-999 ? O2 GOL G 204 mPRO.C 22 47.05 -22.49 71.52 47.61 -22.89 70.80 44.66 -21.87 71.38 44.39 -23.06 71.15 46.10 -21.40 71.35 46.45 -20.83 69.96 3 0 9.06-999 ?-999 ?-999 ? O2 GOL G 204 mPHE.C 23 43.74 -20.97 71.69 44.10 -20.07 71.94 41.94 -21.53 70.18 42.58 -21.04 69.28 42.33 -21.31 71.64 41.47 -20.18 72.22 3 0 10.57-999 ?-999 ?-999 ? O2 GOL G 204 mLEU.C 24 40.87 -22.29 69.99 40.49 -22.68 70.83 39.51 -21.29 68.33 38.69 -20.81 69.12 40.31 -22.55 68.68 39.43 -23.79 68.72 3 0 14.34-999 ?-999 ?-999 ? O2 GOL G 204 mLYS.C 25 39.77 -20.75 67.14 40.36 -21.30 66.55 37.89 -19.51 66.01 37.68 -20.35 65.14 39.22 -19.47 66.75 40.21 -18.73 65.82 2 0 14.83-999 ?-999 ?-999 ? O2 SO4 H 202 mALA~C 26 37.03 -18.54 66.35 37.34 -18.00 67.13 34.75 -19.45 65.65 34.37 -19.93 64.59 35.75 -18.28 65.67 36.02 -17.78 64.27 2 0 13.65-999 ?-999 ?-999 ? O2 SO4 H 202 mLEU~C 27 34.33 -19.87 66.84 34.72 -19.39 67.62 32.22 -20.72 66.01 31.61 -19.63 66.01 33.37 -20.95 66.98 32.85 -21.02 68.40 3 0 16.92-999 ?-999 ?-999 ? O2 SO4 H 202 mGLY~C 28 31.94 -21.74 65.21 32.50 -22.55 65.36 31.08 -20.51 63.22 30.10 -19.94 62.74 30.90 -21.67 64.19-999.99-999.99-999.99 1 0 16.55-999 ?-999 ?-999 ? O3 SO4 H 202 mGLY~C 29 32.33 -20.16 62.92 33.03 -20.73 63.34 32.37 -17.62 62.61 32.49 -16.63 61.89 32.62 -19.02 62.04-999.99-999.99-999.99 1 0 12.76-999 ?-999 ?-999 ? O3 SO4 H 202 mHIS~C 30 32.06 -17.53 63.90 32.04 -18.41 64.37 33.05 -15.67 65.18 33.46 -16.02 66.29 31.78 -16.25 64.57 30.71 -16.45 65.65 3 0 12.85-999 ?-999 ?-999 ? O3 SO4 H 202 mGLU.C 31 33.68 -14.79 64.42 33.25 -14.65 63.53 34.67 -13.38 66.17 33.65 -12.74 66.37 34.89 -14.09 64.84 35.23 -13.08 63.77 2 0 11.07-999 ?-999 ?-999 ? O3 SO4 H 202 mGLY.C 32 35.63 -13.51 67.08 36.41 -14.07 66.81 35.13 -13.82 69.47 35.28 -13.50 70.63 35.51 -12.86 68.37-999.99-999.99-999.99 1 0 13.83-999 ?-999 ?-999 ? O3 SO4 H 202 mTHR^C 33 34.56 -14.97 69.11 34.35 -15.05 68.14 35.29 -17.15 69.84 35.22 -17.84 68.83 34.28 -16.02 70.07 32.89 -16.58 69.90 2 0 15.41-999 ?-999 ?-999 ? O3 SO4 C 201 mASP^C 34 36.23 -17.31 70.76 36.19 -16.64 71.50 36.92 -19.30 71.86 36.30 -18.86 72.83 37.22 -18.37 70.69 38.62 -17.75 70.83 2 0 13.80-999 ?-999 ?-999 ? O1 GOL G 204 mILE^C 35 37.32 -20.57 71.76 37.78 -20.79 70.90 38.21 -22.51 73.01 38.96 -22.75 72.08 37.08 -21.52 72.85 35.76 -22.35 72.67 3 0 13.81-999 ?-999 ?-999 ? O1 GOL G 204 mPHE^C 36 38.31 -23.09 74.21 37.67 -22.74 74.89 38.47 -25.25 75.15 38.03 -25.07 76.28 39.28 -24.16 74.48 40.40 -23.71 75.39 3 0 12.42-999 ?-999 ?-999 ? C3 GOL D 204 mPRO^C 37 38.32 -26.41 74.50 38.80 -26.51 73.63 38.21 -28.10 76.24 39.43 -28.24 76.15 37.47 -27.42 75.11 37.24 -28.40 73.97 3 0 11.25-999 ?-999 ?-999 ? C3 GOL D 204 mLEU^C 38 37.47 -28.49 77.28 36.50 -28.28 77.19 37.45 -30.54 78.61 38.18 -31.53 78.63 38.05 -29.17 78.45 37.86 -28.35 79.72 3 0 8.91-999 ?-999 ?-999 ? C3 GOL D 204 mPHE^C 39 36.13 -30.61 78.69 35.67 -29.73 78.63 34.17 -31.91 78.03 33.29 -31.08 78.25 35.45 -31.89 78.84 35.09 -32.13 80.30 3 0 9.39-999 ?-999 ?-999 ? C3 GOL D 204 mMETC 40 34.03 -32.88 77.14 34.79 -33.53 77.09 32.24 -34.33 76.46 32.97 -35.31 76.46 32.82 -32.96 76.33 33.15 -32.65 74.89 2 0 12.07-999 ?-999 ?-999 ? C3 GOL D 204 mASP^C 41 30.93 -34.38 76.59 30.48 -33.49 76.55 28.88 -35.45 76.08 27.90 -34.99 76.68 30.21 -35.61 76.78 30.03 -35.89 78.27 2 0 13.22-999 ?-999 ?-999 ? O1 GOL B 202 mPRO.C 42 28.85 -35.78 74.79 29.72 -36.11 74.41 26.55 -36.65 74.44 25.40 -36.44 74.05 27.64 -35.69 74.00 28.09 -36.09 72.60 3 0 13.70-999 ?-999 ?-999 ? O1 GOL B 202 mTYR.C 43 26.89 -37.64 75.25 27.83 -37.59 75.60 25.18 -38.39 76.86 24.03 -38.76 76.96 25.95 -38.69 75.61 26.70 -40.03 75.63 3 0 11.10-999 ?-999 ?-999 ? O1 GOL B 202 mASN.C 44 25.81 -37.71 77.80 26.79 -37.58 77.64 24.61 -35.78 78.67 23.79 -35.24 79.42 25.08 -37.20 78.94 25.94 -37.25 80.18 2 0 7.96-999 ?-999 ?-999 ? O1 GOL B 202 mGLY.C 45 25.10 -35.18 77.59 25.76 -35.73 77.07 25.26 -32.83 78.15 24.54 -32.08 78.79 24.70 -33.84 77.20-999.99-999.99-999.99 1 0 10.41-999 ?-999 ?-999 ? O1 GOL B 202 mLEU^C 46 26.58 -32.83 78.23 27.03 -33.48 77.62 28.61 -31.52 78.53 29.22 -32.30 77.81 27.29 -31.94 79.14 27.50 -32.69 80.48 3 0 11.21-999 ?-999 ?-999 ? C2 GOL D 204 mMETC 47 29.03 -30.29 78.75 28.39 -29.71 79.25 30.95 -28.85 79.24 30.21 -28.06 79.82 30.36 -29.87 78.28 30.32 -29.32 76.86 2 0 9.51-999 ?-999 ?-999 ? C2 GOL D 204 mVAL^C 48 32.27 -28.90 79.42 32.72 -29.65 78.94 34.01 -27.27 79.34 34.88 -27.96 78.79 32.97 -27.92 80.25 33.64 -28.57 81.47 3 0 6.19-999 ?-999 ?-999 ? C3 GOL D 204 mMETC 49 33.93 -25.96 79.18 33.23 -25.51 79.75 35.36 -23.97 78.81 34.86 -23.42 79.77 34.79 -25.26 78.25 33.95 -24.78 77.08 2 0 7.59-999 ?-999 ?-999 ? C3 GOL D 204 mARG^C 50 36.39 -23.49 78.14 36.81 -24.13 77.50 36.53 -21.35 77.11 36.73 -21.82 76.00 36.86 -22.14 78.35 38.33 -22.04 78.79 2 0 8.61-999 ?-999 ?-999 ? C3 GOL D 204 mALA^C 51 35.96 -20.16 77.31 35.79 -19.95 78.28 36.26 -17.88 76.44 36.40 -17.42 77.57 35.61 -19.26 76.21 34.11 -19.15 76.08 2 0 11.56-999 ?-999 ?-999 ? C1 GOL D 204 mSER^C 52 36.66 -17.26 75.35 36.43 -17.75 74.51 36.67 -15.08 74.32 36.65 -15.42 73.14 37.36 -15.99 75.34 38.80 -16.25 74.96 2 0 10.78-999 ?-999 ?-999 ? O1 GOL G 204 mPHE^C 53 36.13 -13.94 74.77 36.30 -13.77 75.74 35.90 -11.60 73.69 36.21 -10.90 74.65 35.35 -13.02 73.91 33.97 -12.83 74.51 3 0 12.23-999 ?-999 ?-999 ? O1 SO4 G 201 mALA.C 54 35.94 -11.17 72.43 35.68 -11.85 71.76 35.27 -8.79 72.54 34.16 -9.18 72.90 36.35 -9.81 72.09 36.58 -9.67 70.60 2 0 11.55-999 ?-999 ?-999 ? O3 SO4 C 201 mPRO.C 55 35.64 -7.50 72.62 36.60 -7.32 72.41 33.62 -6.19 71.93 33.85 -6.46 70.75 34.68 -6.45 72.99 35.55 -5.20 73.09 3 0 8.20-999 ?-999 ?-999 ? O1 SO4 C 201 mGLY.C 56 32.47 -5.67 72.36 32.41 -5.58 73.35 30.65 -6.39 70.72 30.19 -6.20 69.60 31.39 -5.28 71.43-999.99-999.99-999.99 1 0 5.62-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU.C 57 30.51 -7.54 71.35 30.93 -7.57 72.26 28.38 -8.72 71.22 28.08 -8.33 72.35 29.81 -8.65 70.73 30.51 -9.98 71.03 3 0 7.25-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 58 27.51 -9.22 70.34 27.92 -9.39 69.44 25.76 -10.82 69.96 25.43 -10.84 68.78 26.11 -9.51 70.65 25.17 -8.39 70.18 2 0 7.68-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU.C 59 25.85 -11.93 70.69 26.11 -11.77 71.64 24.07 -13.46 69.88 23.25 -12.66 70.31 25.57 -13.23 70.11 26.16 -14.32 71.01 3 0 11.28-999 ?-999 ?-999 ? O3 SO4 C 201 mPRO.C 60 23.71 -14.53 69.14 24.46 -15.10 68.78 21.51 -15.23 70.14 22.10 -15.84 71.05 22.28 -14.78 68.91 22.27 -15.92 67.88 3 0 14.00-999 ?-999 ?-999 ? O3 SO4 C 201 mLEU.C 61 20.20 -14.94 70.14 19.91 -14.40 69.35 19.36 -16.87 71.20 19.26 -17.49 70.15 19.30 -15.36 71.19 17.86 -14.91 70.92 3 0 15.11-999 ?-999 ?-999 ? O3 SO4 C 201 mHIS^C 62 19.63 -17.45 72.36 19.81 -16.82 73.12 18.70 -19.25 73.61 18.68 -18.56 74.63 19.65 -18.89 72.49 21.05 -19.44 72.82 3 0 17.75-999 ?-999 ?-999 ? O3 SO4 C 201 mPHE^C 63 17.89 -20.29 73.40 17.90 -20.61 72.45 17.95 -22.06 74.90 18.24 -22.95 74.11 17.07 -20.90 74.42 15.77 -21.43 73.82 3 0 19.30-999 ?-999 ?-999 ? O1 GOL D 204 mHIS^C 64 18.38 -22.04 76.17 18.06 -21.24 76.68 18.30 -24.08 77.45 17.51 -23.67 78.29 19.24 -23.11 76.73 20.36 -22.56 77.64 3 0 15.95-999 ?-999 ?-999 ? O1 GOL D 204 mTHR.C 65 18.36 -25.36 77.07 19.06 -25.55 76.38 17.88 -26.80 79.03 17.02 -26.95 79.88 17.47 -26.37 77.64 17.34 -27.62 76.73 2 0 15.07-999 ?-999 ?-999 ? O1 GOL B 202 mGLY.C 66 19.16 -27.01 79.28 19.76 -26.85 78.50 20.34 -26.38 81.39 20.52 -25.26 80.92 19.62 -27.46 80.61-999.99-999.99-999.99 1 0 12.43-999 ?-999 ?-999 ? O1 GOL B 202 mTHR.C 67 20.79 -26.73 82.59 20.64 -27.70 82.81 22.79 -25.30 82.97 23.44 -25.99 82.23 21.44 -25.79 83.48 21.68 -26.41 84.86 2 0 10.79-999 ?-999 ?-999 ? O1 GOL D 204 mVAL^C 68 23.15 -24.09 83.37 22.45 -23.64 83.93 25.13 -23.01 84.33 24.53 -22.35 85.16 24.42 -23.46 83.05 24.19 -22.18 82.24 3 0 8.06-999 ?-999 ?-999 ? O1 GOL D 204 mHIS^C 69 26.39 -23.41 84.50 26.69 -24.06 83.80 28.37 -22.16 84.98 29.18 -22.74 84.27 27.23 -22.95 85.61 27.79 -24.10 86.41 3 0 -4.52-999 ?-999 ?-999 ? O1 GOL D 204s mMETC 70 28.40 -20.85 85.21 27.71 -20.55 85.87 30.17 -19.13 85.56 29.61 -18.60 86.51 29.36 -19.95 84.55 28.56 -18.97 83.72 2 0 5.00-999 ?-999 ?-999 ? O1 GOL D 204 mTYR^C 71 31.48 -19.02 85.32 31.77 -19.53 84.51 33.16 -17.32 85.27 33.72 -17.76 84.28 32.38 -18.24 86.17 33.35 -19.13 86.94 3 0 5.68-999 ?-999 ?-999 ? O1 GOL D 204 mTHR^C 72 33.21 -16.05 85.64 32.75 -15.85 86.51 35.25 -14.77 85.44 35.38 -14.26 86.55 33.87 -15.05 84.84 32.99 -13.80 84.78 2 0 8.25-999 ?-999 ?-999 ? O2 SO4 G 201 mILE^C 73 36.28 -15.13 84.68 36.01 -15.50 83.79 38.12 -13.55 84.98 38.66 -12.98 85.92 37.66 -15.00 85.11 38.60 -15.96 84.32 3 0 6.25-999 ?-999 ?-999 ? O2 SO4 G 201 mSER^C 74 37.87 -12.94 83.82 37.44 -13.52 83.12 37.31 -10.89 82.57 36.61 -11.57 81.82 38.20 -11.54 83.62 39.64 -11.42 83.19 2 0 -3.29-999 ?-999 ?-999 ? O2 SO4 G 201s mGLY.C 75 37.37 -9.56 82.50 38.00 -9.15 83.16 35.17 -8.49 82.04 34.88 -8.41 83.25 36.58 -8.79 81.56-999.99-999.99-999.99 1 0 -3.80-999 ?-999 ?-999 ? O1 SO4 G 201s mCYH^C 76 34.27 -8.31 81.08 34.61 -8.40 80.14 31.87 -8.41 80.38 32.02 -8.11 79.21 32.90 -8.02 81.43 32.78 -6.53 81.69 2 0 6.66-999 ?-999 ?-999 ? O1 SO4 G 201 mTRP^C 77 30.80 -9.07 80.82 30.83 -9.31 81.79 28.34 -9.27 80.61 28.26 -9.09 81.83 29.70 -9.39 79.91 29.88 -10.77 79.29 3 0 8.61-999 ?-999 ?-999 ? O3 SO4 C 201 mTYR^C 78 27.28 -9.31 79.82 27.48 -9.40 78.84 24.90 -9.80 79.42 25.11 -9.83 78.20 25.94 -9.24 80.37 25.58 -7.81 80.73 3 0 -8.48-999 ?-999 ?-999 ? O4 SO4 C 201s mTYR^C 79 23.80 -10.28 80.00 23.81 -10.29 81.00 21.82 -9.53 78.92 21.65 -8.67 79.80 22.68 -10.75 79.20 21.85 -11.84 79.89 3 0 10.12-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 80 21.29 -9.44 77.70 21.49 -10.21 77.10 19.40 -7.98 78.32 19.27 -6.86 78.75 20.49 -8.29 77.30 19.83 -8.51 75.94 2 0 9.05-999 ?-999 ?-999 ? O3 SO4 C 201 mGLU.C 81 18.66 -9.01 78.73 18.96 -9.89 78.37 17.87 -8.32 81.04 17.00 -7.80 81.74 17.51 -8.84 79.64 16.72 -10.16 79.72 2 0 12.47-999 ?-999 ?-999 ? O3 SO4 C 201 mTYR.C 82 19.15 -8.43 81.45 19.76 -8.80 80.75 20.85 -7.18 82.77 21.88 -7.56 83.33 19.59 -8.05 82.79 19.89 -9.31 83.59 3 0 11.74-999 ?-999 ?-999 ? O4 SO4 C 201 mPRO.C 83 20.77 -5.99 82.18 19.86 -5.75 81.86 22.47 -4.55 83.35 23.60 -4.07 83.40 21.94 -5.12 82.03 21.42 -4.01 81.12 3 0 8.36-999 ?-999 ?-999 ? O4 SO4 C 201 mGLY.C 84 21.67 -4.61 84.40 20.77 -5.01 84.21 22.81 -5.15 86.56 23.13 -4.88 87.70 22.07 -4.13 85.72-999.99-999.99-999.99 1 0 10.78-999 ?-999 ?-999 ? O4 SO4 C 201 mGLN.C 85 23.07 -6.33 86.00 22.70 -6.43 85.07 24.90 -7.91 85.75 24.89 -9.07 85.36 23.81 -7.38 86.68 22.90 -8.53 87.07 2 0 10.47-999 ?-999 ?-999 ? CL CL D 202 mLYS.C 86 25.85 -7.04 85.41 25.72 -6.13 85.79 27.79 -8.43 85.31 27.64 -8.56 86.52 26.96 -7.41 84.57 27.77 -6.18 84.17 2 0 9.74-999 ?-999 ?-999 ? O4 SO4 C 201 mGLN^C 87 28.60 -9.18 84.57 28.59 -8.96 83.60 30.86 -9.86 84.91 31.28 -9.70 83.78 29.43 -10.24 85.14 29.13 -11.59 84.46 2 0 10.13-999 ?-999 ?-999 ? O1 SO4 G 201 mTHR^C 88 31.60 -9.74 86.00 31.12 -9.98 86.84 33.86 -10.31 86.77 33.38 -11.33 87.24 32.99 -9.31 85.98 33.06 -7.89 86.56 2 0 6.54-999 ?-999 ?-999 ? O2 SO4 G 201 mALA.C 89 35.15 -10.04 86.88 35.42 -9.17 86.45 35.51 -11.46 88.91 35.00 -10.71 89.72 36.08 -10.95 87.59 37.40 -10.26 87.84 2 0 -4.53-999 ?-999 ?-999 ? O2 SO4 G 201s mGLY.C 90 35.59 -12.76 89.11 36.02 -13.26 88.35 33.60 -13.66 90.36 33.11 -14.20 91.36 35.09 -13.39 90.32-999.99-999.99-999.99 1 0 7.97-999 ?-999 ?-999 ? O2 SO4 G 201 mCYH^C 91 32.88 -13.32 89.30 33.40 -12.93 88.55 30.97 -14.90 88.82 31.39 -15.38 87.78 31.43 -13.53 89.29 30.74 -12.48 88.44 2 0 8.59-999 ?-999 ?-999 ? CL CL D 202 mTYR^C 92 30.06 -15.47 89.59 29.82 -14.93 90.39 28.01 -16.58 88.96 27.32 -15.78 89.61 29.48 -16.77 89.29 29.60 -17.69 90.50 3 0 7.67-999 ?-999 ?-999 ? O1 GOL D 204 mLEU^C 93 27.54 -17.31 87.95 28.23 -17.86 87.48 25.60 -18.73 87.45 26.25 -19.61 86.87 26.14 -17.30 87.57 25.98 -16.60 86.22 3 0 8.42-999 ?-999 ?-999 ? O1 GOL D 204 mTYR^C 94 24.41 -18.95 88.01 24.06 -18.16 88.52 22.45 -19.91 87.13 21.67 -19.05 87.54 23.70 -20.22 87.88 23.31 -20.80 89.23 3 0 8.60-999 ?-999 ?-999 ? O1 GOL D 204 mGLU^C 95 22.23 -20.61 86.03 22.93 -21.29 85.81 20.27 -21.71 85.15 20.81 -22.71 84.69 21.04 -20.38 85.21 21.49 -19.94 83.82 2 0 11.10-999 ?-999 ?-999 ? O1 GOL D 204 mPRO.C 96 19.03 -21.76 85.62 18.65 -20.93 86.04 17.99 -23.28 84.02 18.10 -22.36 83.20 18.35 -23.05 85.47 17.07 -22.88 86.29 3 0 13.22-999 ?-999 ?-999 ? O1 GOL D 204 mGLY.C 97 17.57 -24.49 83.70 17.52 -25.13 84.46 15.89 -24.19 81.89 15.05 -23.88 82.73 17.22 -24.80 82.31-999.99-999.99-999.99 1 0 14.83-999 ?-999 ?-999 ? O1 GOL B 202 mGLY.C 98 15.72 -24.01 80.57 16.52 -24.25 80.02 14.30 -22.01 79.82 13.20 -21.56 79.49 14.46 -23.50 80.01-999.99-999.99-999.99 1 0 17.45-999 ?-999 ?-999 ? O1 GOL B 202 mSER^C 99 15.35 -21.23 80.04 16.17 -21.71 80.33 15.90 -19.43 78.53 16.59 -20.24 77.91 15.27 -19.78 79.88 15.97 -19.08 81.04 2 0 18.12-999 ?-999 ?-999 ? O1 GOL D 204 mILE^C 100 15.65 -18.20 78.09 15.07 -17.67 78.71 16.99 -16.38 77.10 16.46 -15.40 77.60 16.18 -17.66 76.83 15.04 -17.42 75.80 3 0 18.53-999 ?-999 ?-999 ? O3 SO4 C 201 mHIS^C 101 18.27 -16.42 76.77 18.54 -17.26 76.29 19.97 -14.84 75.82 19.94 -15.49 74.76 19.20 -15.33 77.06 20.18 -15.78 78.18 3 0 14.96-999 ?-999 ?-999 ? O3 SO4 C 201 mGLN.C 102 20.64 -13.70 75.96 20.53 -13.27 76.85 22.78 -12.52 75.40 22.76 -11.50 76.07 21.48 -13.15 74.89 20.72 -12.11 74.07 2 0 11.69-999 ?-999 ?-999 ? O3 SO4 C 201 mPHE^C 103 23.90 -13.11 75.01 23.75 -13.85 74.35 25.75 -11.41 74.86 25.63 -11.23 73.65 25.22 -12.70 75.51 26.20 -13.87 75.29 3 0 9.94-999 ?-999 ?-999 ? O3 SO4 C 201 mASN^C 104 26.33 -10.53 75.67 26.32 -10.79 76.64 28.20 -8.92 75.91 28.29 -9.08 77.11 26.92 -9.29 75.18 25.98 -8.10 75.42 2 0 6.30-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 105 29.19 -8.44 75.17 29.04 -8.50 74.18 30.29 -6.40 75.38 30.06 -6.09 74.21 30.38 -7.86 75.78 31.69 -8.46 75.28 2 0 5.83-999 ?-999 ?-999 ? O3 SO4 C 201 mPRO.C 106 30.42 -5.50 76.36 30.53 -5.87 77.28 31.39 -3.62 74.98 32.49 -4.15 74.91 30.39 -4.06 76.05 30.74 -3.41 77.38 3 0 -3.54-999 ?-999 ?-999 ? O3 SO4 C 201s mARG.C 107 30.97 -2.67 74.15 30.04 -2.35 74.33 33.10 -1.55 73.68 34.16 -1.67 73.10 31.82 -2.15 73.08 31.06 -1.10 72.22 2 0 -3.68-999 ?-999 ?-999 ? O1 SO4 C 201s mASP.C 108 33.00 -0.99 74.89 32.10 -1.05 75.31 34.97 -1.16 76.50 35.71 -0.62 77.31 34.15 -0.32 75.51 33.71 0.99 76.17 2 0 5.51-999 ?-999 ?-999 ? O1 SO4 C 201 mASN.C 109 34.82 -2.48 76.48 34.11 -2.82 75.86 37.13 -3.07 76.98 37.45 -2.71 75.84 35.67 -3.33 77.32 35.40 -4.82 77.08 2 0 7.70-999 ?-999 ?-999 ? O1 SO4 C 201 mGLU.C 110 37.99 -3.27 77.97 37.55 -3.53 78.83 39.92 -4.07 76.76 40.69 -3.69 75.88 39.44 -3.13 77.83 40.17 -3.48 79.14 2 0 7.33-999 ?-999 ?-999 ? O1 SO4 G 201 mGLY.C 111 39.48 -5.30 76.84 38.82 -5.48 77.57 39.10 -7.53 75.98 37.88 -7.46 75.80 39.94 -6.30 75.91-999.99-999.99-999.99 1 0 8.15-999 ?-999 ?-999 ? O1 SO4 G 201 mGLN.C 112 39.76 -8.65 76.27 40.73 -8.52 76.44 38.25 -10.08 77.58 38.49 -9.42 78.59 39.09 -9.93 76.31 40.12 -11.07 76.23 2 0 8.17-999 ?-999 ?-999 ? O1 SO4 G 201 mTHR^C 113 37.22 -10.91 77.46 37.09 -11.25 76.52 36.53 -12.82 78.54 36.33 -13.44 77.50 36.35 -11.30 78.55 34.90 -10.80 78.33 2 0 7.35-999 ?-999 ?-999 ? O1 SO4 G 201 mGLU^C 114 37.00 -13.36 79.66 37.12 -12.70 80.40 36.37 -15.46 80.76 36.19 -14.98 81.87 37.32 -14.78 79.80 38.73 -14.92 80.38 2 0 8.25-999 ?-999 ?-999 ? O2 SO4 G 201 mVAL^C 115 35.77 -16.57 80.33 36.01 -16.82 79.39 35.16 -18.84 81.13 35.82 -19.35 80.20 34.86 -17.34 81.17 33.41 -17.22 80.71 3 0 8.69-999 ?-999 ?-999 ? C1 GOL D 204 mILE^C 116 34.71 -19.55 82.15 34.30 -19.00 82.88 33.40 -21.42 82.59 32.84 -20.90 83.55 34.80 -21.00 82.18 35.89 -21.55 83.15 3 0 5.53-999 ?-999 ?-999 ? C1 GOL D 204 mPHE^C 117 32.81 -22.33 81.83 33.36 -22.68 81.07 31.20 -24.21 81.90 31.91 -24.87 81.15 31.45 -22.74 82.14 30.44 -21.92 81.31 3 0 4.59-999 ?-999 ?-999 ? C1 GOL D 204 mMETC 118 30.16 -24.69 82.57 29.78 -24.05 83.24 28.23 -25.85 81.85 27.38 -25.35 82.58 29.65 -26.03 82.35 29.60 -26.87 83.62 2 0 5.21-999 ?-999 ?-999 ? C2 GOL D 204 mLEU^C 119 27.98 -26.28 80.63 28.78 -26.64 80.14 26.06 -27.62 79.87 26.63 -28.46 79.18 26.65 -26.22 80.06 26.68 -25.47 78.72 3 0 8.75-999 ?-999 ?-999 ? O1 GOL D 204 mSER^C 120 24.91 -27.87 80.49 24.61 -27.13 81.10 23.05 -28.88 79.29 22.43 -27.81 79.27 24.17 -29.12 80.29 23.59 -29.63 81.59 2 0 11.22-999 ?-999 ?-999 ? O1 GOL D 204 mGLY.C 121 22.79 -29.89 78.46 23.38 -30.69 78.58 22.19 -29.13 76.19 23.35 -29.23 75.80 21.74 -29.81 77.47-999.99-999.99-999.99 1 0 12.08-999 ?-999 ?-999 ? O1 GOL B 202 mCYH.C 122 21.27 -28.43 75.55 20.37 -28.40 75.98 21.01 -26.35 74.18 20.16 -25.93 74.98 21.61 -27.78 74.31 21.10 -28.65 73.15 2 0 15.71-999 ?-999 ?-999 ? O1 GOL B 202 mASN^C 123 21.50 -25.64 73.17 22.24 -26.11 72.69 20.22 -24.43 71.53 20.74 -24.93 70.53 21.01 -24.31 72.81 22.16 -23.32 72.55 2 0 17.60-999 ?-999 ?-999 ? O1 GOL D 204 mVAL^C 124 18.98 -23.96 71.58 18.70 -23.60 72.47 18.09 -22.58 69.89 17.74 -21.67 70.63 18.10 -23.99 70.42 16.67 -24.41 70.77 3 0 18.30-999 ?-999 ?-999 ? O2 GOL A 203 mASN^C 125 18.44 -22.41 68.62 18.61 -23.25 68.11 17.28 -20.62 67.36 16.68 -21.34 66.57 18.55 -21.07 68.04 19.72 -21.00 67.06 2 0 21.11-999 ?-999 ?-999 ? O3 SO4 C 201 mPHE^C 126 16.86 -19.40 67.68 17.46 -18.92 68.32 15.83 -17.45 66.61 16.74 -16.73 67.03 15.63 -18.84 67.15 14.59 -18.72 68.25 3 0 21.03-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 127 14.96 -17.11 65.67 14.35 -17.85 65.37 14.02 -14.99 66.07 13.24 -15.55 66.85 14.89 -15.78 65.12 14.20 -15.72 63.73 2 0 20.18-999 ?-999 ?-999 ? O3 SO4 C 201 mGLN.C 128 14.16 -13.67 65.99 14.88 -13.39 65.35 11.86 -13.12 66.74 11.25 -13.25 67.80 13.36 -12.72 66.75 13.62 -11.29 66.21 2 0 18.73-999 ?-999 ?-999 ? O3 SO4 C 201 mASP.C 129 11.31 -13.43 65.57 11.93 -13.36 64.79 9.62 -15.30 65.87 8.56 -15.84 65.56 9.89 -13.83 65.47 9.33 -13.54 64.07 2 0 22.45-999 ?-999 ?-999 ? O3 SO4 C 201 mGLY.C 130 10.58 -15.93 66.54 11.41 -15.39 66.68 10.51 -18.49 66.07 10.07 -19.59 66.42 10.41 -17.31 67.03-999.99-999.99-999.99 1 0 23.40-999 ?-999 ?-999 ? O3 SO4 C 201 mTHR.C 131 11.07 -18.30 64.87 11.36 -17.36 64.69 12.52 -20.19 64.20 13.57 -19.60 64.49 11.24 -19.41 63.92 11.19 -18.94 62.44 2 0 23.30-999 ?-999 ?-999 ? O1 GOL A 203 mTYR^C 132 12.41 -21.53 64.13 11.50 -21.83 63.88 14.66 -22.32 63.37 14.44 -22.40 62.18 13.52 -22.46 64.39 12.99 -23.90 64.39 3 0 20.34-999 ?-999 ?-999 ? O1 GOL A 203 mLEU^C 133 15.87 -22.11 63.87 15.90 -22.07 64.87 18.08 -23.08 63.12 18.98 -23.17 62.28 17.05 -21.96 63.01 17.78 -20.67 63.37 3 0 21.91-999 ?-999 ?-999 ? O1 GOL A 203 mGLY^C 134 18.00 -23.90 64.17 17.23 -23.72 64.78 19.16 -25.23 65.83 18.47 -24.66 66.68 18.98 -24.95 64.37-999.99-999.99-999.99 1 0 19.36-999 ?-999 ?-999 ? O1 GOL A 203 mLEU^C 135 20.13 -26.06 66.14 20.70 -26.32 65.36 21.81 -26.85 67.72 22.50 -27.31 66.83 20.35 -26.55 67.48 19.51 -27.82 67.59 3 0 17.55-999 ?-999 ?-999 ? O1 GOL A 203 mSER^C 136 22.28 -26.60 68.94 21.63 -26.18 69.56 23.70 -27.63 70.63 23.18 -27.12 71.60 23.66 -26.93 69.29 24.56 -25.69 69.32 2 0 18.72-999 ?-999 ?-999 ? O1 GOL A 203 mASP~C 137 24.32 -28.81 70.63 24.65 -29.07 69.72 25.98 -29.96 71.89 26.75 -29.57 71.02 24.50 -29.64 71.80 23.64 -30.92 71.72 2 0 16.86-999 ?-999 ?-999 ? O1 GOL B 202 mALA~C 138 26.38 -30.68 72.93 25.66 -30.93 73.57 28.30 -31.75 71.82 29.43 -31.50 71.42 27.77 -31.05 73.07 27.97 -31.90 74.30 2 0 15.26-999 ?-999 ?-999 ? C2 GOL D 204 mGLY~C 139 27.48 -32.60 71.20 26.59 -32.70 71.65 28.26 -32.40 68.84 29.32 -32.59 68.26 27.85 -33.31 69.98-999.99-999.99-999.99 1 0 17.87-999 ?-999 ?-999 ? O1 GOL B 202 mVAL~C 140 27.42 -31.40 68.53 26.60 -31.38 69.10 28.95 -29.64 67.72 29.77 -29.47 66.82 27.68 -30.43 67.46 26.52 -29.39 67.32 3 0 19.68-999 ?-999 ?-999 ? O1 GOL A 203 mILE~C 141 29.10 -29.15 68.95 28.36 -29.37 69.58 31.53 -29.24 69.19 32.59 -28.77 68.77 30.28 -28.36 69.31 30.19 -27.77 70.72 3 0 17.25-999 ?-999 ?-999 ? C3 GOL D 204 mLYS~C 142 31.39 -30.52 69.55 30.48 -30.77 69.88 32.93 -31.64 68.01 34.14 -31.66 67.72 32.52 -31.44 69.46 32.22 -32.78 70.14 2 0 17.46-999 ?-999 ?-999 ? C3 GOL D 204 mASN~C 143 31.95 -31.79 67.10 31.03 -31.83 67.48 32.98 -30.61 65.18 33.97 -30.70 64.45 32.26 -31.87 65.68 31.02 -32.11 64.83 2 0 21.19-999 ?-999 ?-999 ? C3 GOL D 204 mTRP~C 144 32.51 -29.43 65.59 31.68 -29.47 66.15 34.63 -28.23 65.73 35.57 -27.97 64.97 33.19 -28.20 65.21 32.49 -26.94 65.71 3 0 20.81-999 ?-999 ?-999 ? C3 GOL D 204 mVAL~C 145 34.79 -28.54 67.02 33.93 -28.76 67.48 37.10 -29.47 66.99 38.22 -29.05 66.71 36.10 -28.56 67.68 35.98 -28.94 69.21 3 0 18.44-999 ?-999 ?-999 ? C3 GOL D 204 mASP~C 146 36.68 -30.69 66.69 35.73 -30.88 66.93 38.00 -31.19 64.64 39.15 -31.41 64.23 37.59 -31.64 66.04 36.98 -33.05 66.01 2 0 20.89-999 ?-999 ?-999 ? C3 GOL D 204 mARG~C 147 37.07 -30.57 63.90 36.18 -30.49 64.34 38.25 -28.84 62.70 39.12 -28.63 61.86 37.36 -30.08 62.56 36.09 -29.75 61.77 2 0 21.20-999 ?-999 ?-999 ? O2 SO4 H 202 mALA~C 148 38.03 -28.05 63.76 37.29 -28.36 64.35 40.26 -27.18 64.38 41.17 -26.51 63.93 38.83 -26.83 64.02 38.19 -25.99 65.10 2 0 18.79-999 ?-999 ?-999 ? O2 SO4 H 202 mILE~C 149 40.46 -28.22 65.18 39.62 -28.64 65.51 42.59 -29.04 64.30 43.75 -28.64 64.14 41.81 -28.69 65.55 41.76 -29.94 66.50 3 0 18.88-999 ?-999 ?-999 ? O2 GOL G 204 mARG~C 150 41.93 -29.77 63.39 41.01 -30.03 63.66 42.80 -28.88 61.27 43.94 -28.61 60.90 42.55 -30.14 62.13 41.69 -31.17 61.38 2 0 21.34-999 ?-999 ?-999 ? O2 SO4 H 202 mGLU~C 151 41.76 -28.10 60.99 40.91 -28.39 61.43 42.82 -25.86 60.62 43.52 -25.25 59.83 41.88 -26.93 60.10 40.51 -26.31 59.75 2 0 17.60-999 ?-999 ?-999 ? O2 SO4 H 202 mGLN~C 152 42.83 -25.64 61.94 42.19 -26.21 62.45 45.08 -25.21 63.03 45.85 -24.51 63.70 43.72 -24.64 62.55 43.01 -23.94 63.71 2 0 16.84-999 ?-999 ?-999 ? O2 SO4 H 202 mASP.C 153 45.36 -26.47 62.67 44.62 -26.90 62.14 47.00 -26.92 64.47 48.12 -26.52 64.79 46.62 -27.15 63.01 47.75 -26.69 62.06 2 0 18.86-999 ?-999 ?-999 ? O2 GOL G 204 mASN.C 154 46.05 -27.20 65.36 45.23 -27.64 65.01 47.20 -27.73 67.61 48.27 -27.27 68.05 46.27 -26.85 66.75 44.95 -26.52 67.46 2 0 15.66-999 ?-999 ?-999 ? O2 GOL G 204 mGLY.C 155 46.84 -28.95 67.90 45.97 -29.25 67.51 47.33 -29.73 70.21 48.05 -30.28 71.03 47.71 -29.74 68.75-999.99-999.99-999.99 1 0 16.02-999 ?-999 ?-999 ? O2 GOL G 204 mLEU.C 156 46.21 -29.11 70.57 45.74 -28.60 69.85 45.05 -30.55 72.08 44.81 -31.21 71.08 45.74 -29.20 71.95 44.78 -28.08 72.34 3 0 14.02-999 ?-999 ?-999 ? O2 GOL G 204 mARG.C 157 44.74 -30.96 73.31 45.10 -30.36 74.02 42.83 -31.82 74.51 42.82 -30.74 75.09 43.96 -32.18 73.57 44.79 -33.28 74.18 2 0 16.39-999 ?-999 ?-999 ? O2 GOL G 204 mTYR.C 158 41.85 -32.71 74.63 41.94 -33.53 74.06 40.18 -33.81 75.94 40.40 -34.81 75.25 40.76 -32.47 75.54 39.70 -31.51 74.94 3 0 13.82-999 ?-999 ?-999 ? C3 GOL D 204 mILE^C 159 39.43 -33.82 77.03 39.31 -32.92 77.46 37.46 -35.27 76.90 36.65 -34.35 76.78 38.84 -35.04 77.54 38.69 -35.00 79.09 3 0 13.14-999 ?-999 ?-999 ? O3 GOL D 204 mALA^C 160 37.20 -36.51 76.51 37.93 -37.17 76.69 35.37 -38.13 76.54 36.11 -39.03 76.92 35.94 -36.88 75.89 36.16 -37.12 74.42 2 0 15.03-999 ?-999 ?-999 ? C3 GOL D 204 mALA.C 161 34.05 -38.18 76.69 33.58 -37.34 76.42 33.01 -40.19 75.99 32.46 -39.65 75.06 33.40 -39.38 77.21 32.17 -39.03 78.01 2 0 15.02-999 ?-999 ?-999 ? O2 GOL B 202 mALA.C 162 33.34 -41.47 75.96 33.87 -41.78 76.75 31.47 -42.76 75.07 30.98 -42.72 76.18 32.92 -42.32 74.83 33.82 -43.53 74.70 2 0 16.50-999 ?-999 ?-999 ? O1 GOL B 202 mVAL.C 163 30.80 -43.16 74.00 31.29 -43.10 73.14 29.45 -44.95 74.91 30.34 -45.78 74.74 29.44 -43.64 74.13 28.78 -43.91 72.75 3 0 15.02-999 ?-999 ?-999 ? O1 GOL B 202 mPRO.C 164 28.50 -45.12 75.82 27.93 -44.32 76.00 28.13 -47.54 75.44 27.68 -47.28 74.34 28.36 -46.41 76.47 27.10 -46.22 77.32 3 0 13.96-999 ?-999 ?-999 ? O1 GOL B 202 mTHR^C 165 28.46 -48.77 75.80 28.83 -48.84 76.73 27.95 -51.14 75.73 27.93 -51.07 76.96 28.28 -49.90 74.90 29.57 -50.19 74.10 2 0 17.01-999 ?-999 ?-999 ? O1 GOL B 202 mTYR^C 166 27.68 -52.27 75.07 27.64 -52.18 74.08 28.76 -53.85 76.50 29.82 -53.75 75.89 27.45 -53.51 75.80 27.07 -54.64 74.88 3 0 18.76-999 ?-999 ?-999 ? O1 GOL B 202 mALA.C 167 28.69 -54.19 77.78 27.75 -54.24 78.13 30.69 -55.58 77.94 30.13 -56.54 77.42 29.89 -54.47 78.57 29.51 -54.85 80.01 2 0 19.34-999 ?-999 ?-999 ? O1 GOL B 202 mALA.C 168 32.01 -55.44 77.96 32.33 -54.59 78.39 32.87 -57.66 78.34 32.52 -58.77 77.94 32.91 -56.45 77.42 34.32 -55.90 77.31 2 0 22.83-999 ?-999 ?-999 ? O1 GOL B 202 mGLN.D 10 8.96 -9.37 87.92 8.13 -9.86 87.66 11.30 -9.61 88.81 11.85 -9.40 89.89 10.21 -8.64 88.31 9.89 -7.59 89.39 2 0 18.49-999 ?-999 ?-999 ? CL CL D 202 mGLU.D 11 11.62 -10.65 88.02 11.13 -10.66 87.15 14.09 -11.23 88.23 14.38 -10.30 87.47 12.63 -11.66 88.44 12.38 -13.02 87.78 2 0 16.15-999 ?-999 ?-999 ? CL CL D 202 mLYS.D 12 14.99 -11.96 88.89 14.62 -12.79 89.31 17.30 -12.77 88.61 16.83 -13.89 88.52 16.41 -11.59 88.97 16.65 -11.10 90.42 2 0 12.64-999 ?-999 ?-999 ? CL CL D 202 mLEU.D 13 18.58 -12.52 88.40 18.84 -11.57 88.54 20.17 -14.09 89.29 20.54 -13.30 90.15 19.52 -13.57 88.01 20.62 -12.97 87.13 3 0 11.21-999 ?-999 ?-999 ? CL CL D 202 mLEU^D 14 20.30 -15.41 89.42 19.93 -15.94 88.65 22.46 -15.89 90.38 23.05 -16.73 89.73 20.94 -15.99 90.59 20.48 -17.43 90.80 3 0 9.52-999 ?-999 ?-999 ? CL CL D 202 mTHR^D 15 23.07 -14.85 90.95 22.48 -14.32 91.56 25.22 -14.21 91.99 24.62 -13.68 92.91 24.48 -14.55 90.71 24.60 -13.36 89.72 2 0 6.90-999 ?-999 ?-999 ? CL CL D 202 mVAL^D 16 26.52 -14.50 92.01 26.87 -14.86 91.15 28.71 -13.74 92.84 29.42 -14.31 92.02 27.35 -14.32 93.20 27.60 -15.70 93.88 3 0 4.50-999 ?-999 ?-999 ? CL CL D 202 mASP^D 17 29.09 -12.63 93.47 28.41 -12.27 94.10 31.38 -12.42 94.34 31.27 -11.94 95.47 30.41 -12.02 93.22 30.27 -10.50 93.16 2 0 4.69-999 ?-999 ?-999 ? CL CL D 202 mTHR.D 18 32.35 -13.27 94.02 32.36 -13.53 93.05 34.32 -12.70 95.49 35.10 -12.99 96.39 33.30 -13.75 95.01 34.08 -14.96 94.50 2 0 7.13-999 ?-999 ?-999 ? CL CL D 202 mTHR.D 19 34.35 -11.52 94.86 33.71 -11.44 94.10 34.50 -9.43 96.14 35.10 -8.48 96.61 35.26 -10.45 95.29 35.87 -9.68 94.08 2 0 8.46-999 ?-999 ?-999 ? CL CL D 202 mALA.D 20 33.20 -9.61 96.33 32.83 -10.44 95.91 32.40 -8.91 98.62 31.92 -8.07 99.39 32.40 -8.66 97.10 30.97 -8.64 96.57 2 0 6.07-999 ?-999 ?-999 ? CL CL D 202 mHIS.D 21 32.90 -10.07 99.03 33.20 -10.67 98.29 34.24 -11.29 100.60 34.74 -11.86 99.61 33.00 -10.42 100.44 31.77 -11.19 100.92 3 0 -4.19-999 ?-999 ?-999 ? O2 GOL D 203s mPRO.D 22 34.77 -11.37 101.83 34.34 -10.82 102.55 35.53 -13.70 102.00 34.34 -14.05 102.21 35.92 -12.23 102.03 36.45 -11.84 103.42 3 0 -5.68-999 ?-999 ?-999 ? C3 GOL D 203s mPHE.D 23 36.51 -14.55 101.72 37.39 -14.12 101.50 36.11 -16.43 103.15 36.65 -15.82 104.06 36.31 -15.98 101.73 37.53 -16.69 101.15 3 0 8.53-999 ?-999 ?-999 ? C3 GOL D 203 mLEU.D 24 35.34 -17.50 103.33 34.91 -17.84 102.49 36.47 -18.78 104.96 37.02 -19.54 104.15 35.13 -18.11 104.63 34.00 -19.14 104.58 3 0 9.18-999 ?-999 ?-999 ? O3 GOL D 203 mLYS.D 25 36.98 -18.49 106.14 36.36 -17.95 106.72 38.38 -20.25 107.27 37.52 -20.57 108.08 38.31 -18.91 106.56 38.88 -17.86 107.51 2 0 11.16-999 ?-999 ?-999 ? O3 GOL D 203 mALA~D 26 39.44 -21.01 106.95 40.00 -20.61 106.23 38.65 -23.37 107.54 38.14 -23.77 108.57 39.74 -22.29 107.58 40.17 -22.05 109.04 2 0 14.83-999 ?-999 ?-999 ? O3 GOL D 203 mLEU~D 27 38.31 -23.86 106.34 38.82 -23.46 105.58 37.51 -26.09 107.14 38.60 -26.67 107.16 37.28 -24.91 106.20 37.22 -25.42 104.76 3 0 16.12-999 ?-999 ?-999 ? O3 GOL D 203 mGLY~D 28 36.48 -26.43 107.91 35.67 -25.87 107.75 37.64 -27.39 109.91 38.13 -28.40 110.42 36.52 -27.51 108.89-999.99-999.99-999.99 1 0 18.56-999 ?-999 ?-999 ? O3 GOL D 203 mGLY~D 29 38.03 -26.16 110.24 37.49 -25.43 109.81 40.53 -25.99 110.47 41.53 -25.71 111.11 39.15 -25.90 111.14-999.99-999.99-999.99 1 0 18.33-999 ?-999 ?-999 ? O3 GOL D 203 mHIS~D 30 40.59 -26.35 109.19 39.69 -26.50 108.77 42.43 -25.17 108.00 42.07 -24.65 106.93 41.87 -26.51 108.47 41.74 -27.47 107.28 3 0 16.76-999 ?-999 ?-999 ? O2 SO4 D 201 mGLU.D 31 43.33 -24.64 108.82 43.53 -25.22 109.60 44.67 -23.32 107.24 45.42 -24.24 106.92 43.97 -23.35 108.60 45.02 -23.14 109.71 2 0 15.98-999 ?-999 ?-999 ? O2 SO4 D 201 mGLY.D 32 44.44 -22.28 106.44 43.80 -21.61 106.81 44.20 -22.53 103.94 44.58 -22.27 102.80 45.07 -22.17 105.12-999.99-999.99-999.99 1 0 13.99-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR^D 33 43.06 -23.16 104.20 42.93 -23.36 105.17 40.83 -22.70 103.40 40.08 -22.92 104.37 42.08 -23.53 103.18 41.72 -24.99 103.27 2 0 15.33-999 ?-999 ?-999 ? O2 SO4 D 201 mASP^D 34 40.61 -21.74 102.50 41.30 -21.71 101.78 38.60 -21.09 101.37 39.10 -21.42 100.31 39.48 -20.83 102.57 39.99 -19.39 102.54 2 0 13.87-999 ?-999 ?-999 ? C3 GOL D 203 mILE^D 35 37.29 -20.95 101.54 37.00 -20.67 102.45 35.30 -20.15 100.30 34.98 -19.44 101.25 36.37 -21.20 100.44 35.67 -22.58 100.56 3 0 13.42-999 ?-999 ?-999 ? C3 GOL D 203 mPHE^D 36 34.77 -20.03 99.09 35.20 -20.59 98.38 32.65 -20.07 98.14 32.93 -20.55 97.03 33.65 -19.16 98.83 34.02 -17.98 97.94 3 0 11.06-999 ?-999 ?-999 ? CL CL D 202 mPRO^D 37 31.50 -20.33 98.77 31.37 -19.88 99.65 29.80 -20.51 97.03 29.51 -19.33 97.15 30.55 -21.22 98.14 29.60 -21.57 99.29 3 0 11.17-999 ?-999 ?-999 ? CL CL D 202 mLEU^D 38 29.50 -21.24 95.96 29.81 -22.19 96.01 27.42 -21.39 94.64 26.39 -20.72 94.62 28.78 -20.71 94.81 29.63 -20.85 93.54 3 0 8.86-999 ?-999 ?-999 ? O1 GOL D 204 mPHE^D 39 27.43 -22.72 94.54 28.34 -23.12 94.58 26.23 -24.77 95.20 27.19 -25.53 95.10 26.19 -23.50 94.37 25.99 -23.86 92.89 3 0 9.11-999 ?-999 ?-999 ? O1 GOL D 204 mMETD 40 25.20 -25.02 96.00 24.49 -24.32 95.99 23.81 -26.98 96.72 22.76 -26.43 97.04 25.15 -26.25 96.80 25.48 -25.96 98.25 2 0 11.95-999 ?-999 ?-999 ? O1 GOL D 204 mASP^D 41 23.86 -28.24 96.30 24.79 -28.53 96.05 23.01 -30.40 96.93 23.52 -31.34 96.32 22.69 -29.10 96.21 22.35 -29.38 94.75 2 0 11.64-999 ?-999 ?-999 ? O3 GOL B 202 mPRO.D 42 22.74 -30.46 98.25 22.34 -29.61 98.61 22.17 -32.90 98.67 22.53 -34.01 99.05 22.99 -31.67 99.06 22.59 -31.24 100.48 3 0 11.75-999 ?-999 ?-999 ? O3 GOL B 202 mTYR.D 43 21.11 -32.69 97.90 20.99 -31.75 97.59 20.72 -34.54 96.36 20.70 -35.77 96.39 20.20 -33.76 97.55 18.79 -33.18 97.38 3 0 8.96-999 ?-999 ?-999 ? O3 GOL B 202 mASN.D 44 21.24 -33.83 95.36 21.14 -32.84 95.47 23.38 -34.71 94.42 24.05 -35.33 93.61 21.89 -34.46 94.20 21.67 -33.62 92.95 2 0 6.14-999 ?-999 ?-999 ? O3 GOL B 202 mGLY.D 45 23.91 -34.21 95.53 23.25 -33.72 96.10 26.20 -33.56 94.96 27.22 -34.05 94.51 25.32 -34.37 95.88-999.99-999.99-999.99 1 0 8.86-999 ?-999 ?-999 ? O3 GOL B 202 mLEU^D 46 25.81 -32.32 94.70 24.96 -32.05 95.16 26.96 -30.16 94.48 26.16 -29.57 95.20 26.56 -31.46 93.79 25.69 -31.17 92.56 3 0 10.31-999 ?-999 ?-999 ? O3 GOL B 202 mMETD 47 28.21 -29.74 94.29 28.79 -30.37 93.77 29.64 -27.77 93.91 30.53 -28.43 93.38 28.64 -28.45 94.83 29.20 -28.57 96.26 2 0 8.74-999 ?-999 ?-999 ? O2 GOL D 204 mVAL^D 48 29.48 -26.47 93.70 28.67 -26.08 94.16 30.98 -24.66 93.83 30.24 -23.87 94.41 30.39 -25.68 92.87 29.64 -24.99 91.71 3 0 5.89-999 ?-999 ?-999 ? O2 GOL D 204 mMETD 49 32.30 -24.66 94.01 32.80 -25.31 93.43 34.21 -23.12 94.50 34.86 -23.64 93.61 32.93 -23.77 94.99 33.41 -24.58 96.19 2 0 7.82-999 ?-999 ?-999 ? O2 GOL D 204 mARG^D 50 34.58 -22.00 95.12 33.87 -21.62 95.72 36.71 -21.64 96.15 36.20 -21.52 97.27 35.91 -21.40 94.91 35.91 -19.92 94.49 2 0 9.28-999 ?-999 ?-999 ? O2 GOL D 204 mALA^D 51 37.94 -22.06 95.96 38.21 -22.18 95.01 40.13 -21.54 96.88 40.56 -21.31 95.74 38.82 -22.31 97.09 39.07 -23.78 97.25 2 0 11.68-999 ?-999 ?-999 ? O3 GOL D 204 mSER^D 52 40.72 -21.12 97.99 40.21 -21.34 98.83 42.86 -21.12 99.02 42.50 -21.22 100.18 41.98 -20.41 98.01 41.78 -18.96 98.44 2 0 14.44-999 ?-999 ?-999 ? O3 GOL D 204 mPHE^D 53 44.01 -21.61 98.56 44.18 -21.43 97.59 46.26 -21.61 99.63 46.86 -21.08 98.69 44.95 -22.35 99.41 45.24 -23.71 98.79 3 0 12.92-999 ?-999 ?-999 ? O2 SO4 D 201 mALA.D 54 46.70 -21.60 100.88 46.08 -22.03 101.54 49.06 -22.01 100.92 48.76 -23.17 100.68 47.96 -20.99 101.25 47.97 -20.66 102.75 2 0 11.51-999 ?-999 ?-999 ? O2 SO4 D 201 mPRO.D 55 50.32 -21.57 100.87 50.43 -20.59 101.05 51.68 -23.53 101.65 51.24 -23.38 102.78 51.44 -22.47 100.58 52.65 -21.52 100.57 3 0 8.11-999 ?-999 ?-999 ? O2 SO4 D 201 mGLY.D 56 52.38 -24.58 101.26 52.60 -24.58 100.28 51.70 -26.46 102.86 51.90 -26.92 103.98 52.78 -25.65 102.17-999.99-999.99-999.99 1 0 5.31-999 ?-999 ?-999 ? O2 SO4 D 201 mLEU.D 57 50.55 -26.65 102.21 50.51 -26.21 101.32 49.47 -28.85 102.25 49.92 -29.09 101.14 49.47 -27.44 102.79 48.11 -26.82 102.48 3 0 7.34-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR.D 58 48.96 -29.76 103.07 48.74 -29.39 103.97 47.38 -31.52 103.29 47.18 -31.42 104.50 48.74 -31.16 102.70 49.81 -32.10 103.25 2 0 8.01-999 ?-999 ?-999 ? O2 SO4 D 201 mLEU.D 59 46.44 -31.89 102.44 46.72 -31.93 101.48 44.97 -33.72 103.04 45.88 -34.46 102.65 45.10 -32.22 102.90 44.06 -31.61 101.96 3 0 11.67-999 ?-999 ?-999 ? O2 SO4 D 201 mPRO.D 60 43.85 -34.18 103.62 43.17 -33.50 103.89 43.34 -36.38 102.54 42.83 -35.78 101.60 43.72 -35.63 103.80 42.58 -35.75 104.83 3 0 14.39-999 ?-999 ?-999 ? O2 SO4 D 201 mLEU^D 61 43.62 -37.68 102.52 44.11 -38.01 103.33 41.72 -38.48 101.24 40.99 -38.78 102.19 43.24 -38.54 101.40 43.67 -40.01 101.59 3 0 15.85-999 ?-999 ?-999 ? O2 SO4 D 201 mHIS^D 62 41.29 -38.04 100.07 42.01 -37.77 99.43 39.52 -39.01 98.71 40.14 -39.08 97.65 39.87 -37.95 99.75 39.44 -36.50 99.35 3 0 17.96-999 ?-999 ?-999 ? O3 GOL D 204 mPHE^D 63 38.58 -39.89 99.04 38.23 -39.80 99.97 36.77 -40.36 97.64 35.86 -40.28 98.46 38.10 -40.90 98.10 37.87 -42.24 98.77 3 0 18.59-999 ?-999 ?-999 ? O3 GOL D 204 mHIS^D 64 36.60 -39.97 96.38 37.41 -40.04 95.79 34.51 -40.46 95.05 35.07 -41.11 94.17 35.27 -39.49 95.96 35.25 -38.06 95.41 3 0 15.78-999 ?-999 ?-999 ? O2 GOL B 202 mTHR.D 65 33.22 -40.51 95.31 32.92 -39.86 96.01 31.88 -40.91 93.27 31.50 -41.70 92.42 32.29 -41.41 94.65 31.02 -41.65 95.53 2 0 12.75-999 ?-999 ?-999 ? C3 GOL B 202 mGLY.D 66 31.93 -39.60 93.07 32.27 -39.08 93.85 32.67 -38.23 91.15 33.81 -38.26 91.63 31.54 -39.01 91.80-999.99-999.99-999.99 1 0 10.43-999 ?-999 ?-999 ? O2 GOL B 202 mTHR.D 67 32.34 -37.48 90.11 31.36 -37.46 89.90 33.72 -35.40 89.95 32.95 -34.76 90.65 33.33 -36.74 89.35 32.83 -36.45 87.94 2 0 10.78-999 ?-999 ?-999 ? O3 GOL D 204 mVAL^D 68 34.93 -34.99 89.64 35.47 -35.67 89.14 35.96 -32.97 88.77 36.76 -33.54 88.03 35.43 -33.68 90.02 36.55 -33.74 91.06 3 0 7.93-999 ?-999 ?-999 ? O3 GOL D 204 mHIS^D 69 35.46 -31.76 88.54 34.74 -31.50 89.18 36.64 -29.80 88.20 36.08 -29.16 89.07 35.91 -30.90 87.46 34.74 -30.36 86.65 3 0 -4.56-999 ?-999 ?-999 ? O3 GOL D 204s mMETD 70 37.91 -29.60 87.89 38.23 -30.15 87.11 39.50 -27.74 87.65 40.08 -28.22 86.68 38.75 -28.65 88.62 39.75 -29.49 89.41 2 0 4.57-999 ?-999 ?-999 ? O3 GOL D 204 mTYR^D 71 39.46 -26.44 87.93 38.89 -26.21 88.72 41.07 -24.63 88.07 40.60 -24.13 89.09 40.19 -25.44 87.13 39.24 -24.52 86.37 3 0 5.10-999 ?-999 ?-999 ? O3 GOL D 204 mTHR^D 72 42.35 -24.52 87.73 42.59 -25.00 86.88 43.51 -22.40 87.94 44.03 -22.25 86.83 43.31 -23.78 88.54 44.66 -24.52 88.63 2 0 8.72-999 ?-999 ?-999 ? O3 GOL D 204 mILE^D 73 43.11 -21.39 88.72 42.76 -21.67 89.61 44.56 -19.40 88.55 45.11 -18.70 87.69 43.17 -20.00 88.30 42.08 -19.19 89.05 3 0 9.17-999 ?-999 ?-999 ? O3 GOL G 204 mSER^D 74 45.10 -19.65 89.74 44.53 -20.20 90.35 47.15 -20.12 90.99 46.57 -21.09 91.49 46.41 -19.15 90.10 46.30 -17.83 90.87 2 0 8.50-999 ?-999 ?-999 ? O3 GOL G 204 mGLY.D 75 48.43 -19.84 91.18 48.76 -19.06 90.66 49.68 -21.98 91.54 49.81 -22.16 90.32 49.26 -20.62 92.07-999.99-999.99-999.99 1 0 10.26-999 ?-999 ?-999 ? O3 GOL G 204 mCYH^D 76 49.86 -22.92 92.47 49.64 -22.63 93.40 50.01 -25.31 93.20 50.21 -25.09 94.39 50.35 -24.25 92.14 51.86 -24.18 91.98 2 0 9.70-999 ?-999 ?-999 ? O1 SO4 D 201 mTRP^D 77 49.50 -26.44 92.73 49.35 -26.46 91.74 49.39 -28.88 92.87 49.47 -28.88 91.65 49.19 -27.57 93.61 47.77 -27.46 94.15 3 0 8.46-999 ?-999 ?-999 ? O1 SO4 D 201 mTYR^D 78 49.49 -29.99 93.59 49.46 -29.83 94.58 49.11 -32.43 93.90 49.09 -32.28 95.13 49.63 -31.32 92.97 51.08 -31.61 92.65 3 0 -8.34-999 ?-999 ?-999 ? O1 SO4 D 201s mTYR^D 79 48.72 -33.55 93.29 48.73 -33.51 92.29 49.53 -35.56 94.39 50.39 -35.80 93.54 48.30 -34.72 94.05 47.29 -35.58 93.27 3 0 10.20-999 ?-999 ?-999 ? O1 SO4 D 201 mTHR.D 80 49.60 -36.04 95.64 48.80 -35.81 96.19 51.23 -37.89 95.14 52.41 -37.92 94.80 50.74 -36.82 96.12 50.44 -37.52 97.47 2 0 9.28-999 ?-999 ?-999 ? O1 SO4 D 201 mGLU.D 81 50.31 -38.72 94.65 49.38 -38.52 94.96 51.09 -39.39 92.33 51.62 -40.21 91.58 50.65 -39.82 93.74 49.47 -40.80 93.64 2 0 12.31-999 ?-999 ?-999 ? O1 SO4 D 201 mTYR^D 82 50.89 -38.12 91.98 50.46 -37.57 92.70 51.99 -36.26 90.83 51.47 -35.20 90.41 51.25 -37.57 90.67 49.99 -37.33 89.83 3 0 11.67-999 ?-999 ?-999 ? O1 SO4 D 201 mPRO^D 83 53.22 -36.30 91.40 53.52 -37.23 91.64 54.65 -34.48 90.39 55.14 -33.35 90.45 54.04 -35.10 91.64 55.15 -35.62 92.55 3 0 8.33-999 ?-999 ?-999 ? O1 SO4 D 201 mGLY^D 84 54.66 -35.22 89.28 54.29 -36.14 89.40 54.13 -33.91 87.20 54.49 -33.38 86.15 55.15 -34.70 88.01-999.99-999.99-999.99 1 0 10.79-999 ?-999 ?-999 ? O1 SO4 D 201 mGLN^D 85 52.88 -33.81 87.66 52.74 -34.29 88.53 51.26 -31.93 87.79 50.06 -31.90 88.10 51.83 -33.08 86.93 50.73 -34.04 86.47 2 0 11.98-999 ?-999 ?-999 ? O1 SO4 D 201 mLYS^D 86 52.12 -30.98 88.17 53.06 -31.12 87.84 50.70 -28.96 88.22 50.88 -28.69 87.03 51.71 -29.83 88.98 52.93 -28.99 89.41 2 0 9.70-999 ?-999 ?-999 ? O1 SO4 D 201 mGLN^D 87 49.64 -28.53 88.90 49.66 -28.79 89.86 48.77 -26.29 88.54 48.87 -25.86 89.69 48.56 -27.75 88.29 47.22 -28.17 88.90 2 0 12.23-999 ?-999 ?-999 ? O1 SO4 D 201 mTHR^D 88 48.82 -25.51 87.47 48.68 -26.00 86.61 47.99 -23.31 86.77 47.04 -23.91 86.26 49.07 -24.07 87.55 50.51 -23.75 87.10 2 0 8.87-999 ?-999 ?-999 ? O3 GOL G 204 mALA.D 89 48.09 -21.98 86.72 48.90 -21.62 87.17 46.69 -21.69 84.70 47.56 -21.98 83.88 47.07 -21.15 86.07 47.56 -19.71 85.92 2 0 6.13-999 ?-999 ?-999 ? O3 GOL G 204 mGLY.D 90 45.39 -21.83 84.47 44.80 -21.61 85.25 44.76 -23.76 83.00 44.46 -24.23 81.90 44.88 -22.27 83.19-999.99-999.99-999.99 1 0 6.73-999 ?-999 ?-999 ? C3 GOL G 204 mCYH^D 91 44.99 -24.52 84.08 45.24 -24.02 84.91 43.51 -26.46 84.40 42.91 -26.00 85.36 44.87 -25.95 83.99 45.91 -26.64 84.86 2 0 9.86-999 ?-999 ?-999 ? C3 GOL G 204 mTYR^D 92 43.06 -27.45 83.65 43.65 -27.67 82.88 42.21 -29.57 84.26 43.17 -30.12 83.70 41.83 -28.15 83.92 40.89 -28.12 82.71 3 0 7.42-999 ?-999 ?-999 ? O3 GOL D 204 mLEU^D 93 41.46 -30.15 85.19 40.77 -29.55 85.59 40.27 -32.18 85.66 39.35 -31.58 86.20 41.64 -31.53 85.58 42.33 -31.61 86.96 3 0 8.30-999 ?-999 ?-999 ? O3 GOL D 204 mTYR^D 94 40.15 -33.38 85.11 40.96 -33.67 84.60 39.33 -35.42 86.07 40.28 -36.14 85.72 38.95 -34.20 85.24 38.41 -34.67 83.89 3 0 8.75-999 ?-999 ?-999 ? O3 GOL D 204 mGLU^D 95 38.61 -35.64 87.15 37.92 -34.93 87.33 37.56 -37.67 88.00 36.50 -37.20 88.36 38.81 -36.81 88.00 39.09 -36.39 89.44 2 0 11.05-999 ?-999 ?-999 ? O3 GOL D 204 mPRO.D 96 37.67 -38.94 87.59 38.57 -39.24 87.29 36.16 -40.30 89.02 37.05 -40.39 89.86 36.47 -39.75 87.63 36.80 -40.90 86.69 3 0 13.40-999 ?-999 ?-999 ? O3 GOL D 204 mGLY.D 97 34.90 -40.67 89.22 34.30 -40.51 88.44 35.20 -42.54 90.79 35.59 -43.27 89.89 34.46 -41.26 90.48-999.99-999.99-999.99 1 0 13.05-999 ?-999 ?-999 ? O2 GOL B 202 mGLY.D 98 35.43 -42.78 92.07 35.06 -42.09 92.69 37.63 -43.76 92.73 38.31 -44.68 93.17 36.14 -43.96 92.52-999.99-999.99-999.99 1 0 16.01-999 ?-999 ?-999 ? O2 GOL B 202 mSER.D 99 38.15 -42.57 92.44 37.48 -41.90 92.10 39.88 -41.76 94.00 39.05 -41.09 94.62 39.58 -42.31 92.61 40.11 -41.34 91.53 2 0 17.46-999 ?-999 ?-999 ? O3 GOL D 204 mILE^D 100 41.09 -42.05 94.49 41.63 -42.64 93.89 42.79 -40.65 95.53 43.76 -41.06 94.88 41.56 -41.54 95.77 41.80 -42.69 96.79 3 0 18.69-999 ?-999 ?-999 ? O3 GOL D 204 mHIS^D 101 42.73 -39.41 96.02 41.88 -39.22 96.52 44.07 -37.57 97.09 43.19 -37.37 97.93 43.80 -38.43 95.85 43.49 -37.50 94.66 3 0 15.50-999 ?-999 ?-999 ? O1 SO4 D 201 mGLN.D 102 45.30 -37.06 97.18 45.90 -37.31 96.42 46.26 -34.86 97.78 47.30 -34.83 97.12 45.71 -36.20 98.28 46.76 -36.90 99.15 2 0 12.47-999 ?-999 ?-999 ? O2 SO4 D 201 mPHE^D 103 45.57 -33.77 98.14 44.80 -33.98 98.74 47.07 -31.79 98.45 47.11 -31.88 99.68 45.90 -32.41 97.70 44.66 -31.52 97.90 3 0 10.72-999 ?-999 ?-999 ? O2 SO4 D 201 mASN^D 104 47.99 -31.15 97.73 47.81 -31.17 96.74 49.50 -29.17 97.68 49.44 -29.08 96.46 49.17 -30.50 98.33 50.46 -31.33 98.14 2 0 7.01-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR.D 105 49.85 -28.16 98.46 49.72 -28.33 99.43 51.85 -26.89 98.32 52.14 -26.95 99.50 50.40 -26.92 97.89 49.75 -25.61 98.38 2 0 6.23-999 ?-999 ?-999 ? O2 SO4 D 201 mPRO.D 106 52.79 -26.85 97.36 52.46 -26.86 96.41 54.51 -25.73 98.80 53.83 -24.69 98.88 54.19 -26.79 97.74 54.89 -26.46 96.42 3 0 -3.54-999 ?-999 ?-999 ? O2 SO4 D 201s mARG.D 107 55.53 -26.00 99.61 55.94 -26.90 99.46 56.67 -23.80 100.03 56.72 -22.76 100.68 56.01 -25.05 100.62 56.99 -25.72 101.59 2 0 -3.93-999 ?-999 ?-999 ? O4 SO4 D 201s mASP.D 108 57.20 -23.91 98.81 57.11 -24.82 98.40 56.90 -21.93 97.26 57.36 -21.09 96.50 57.84 -22.77 98.14 59.12 -23.19 97.40 2 0 5.23-999 ?-999 ?-999 ? O4 SO4 D 201 mASN.D 109 55.59 -22.17 97.33 55.33 -22.98 97.87 54.78 -19.92 97.28 54.96 -19.81 98.49 54.63 -21.30 96.66 53.17 -21.80 96.76 2 0 7.62-999 ?-999 ?-999 ? O4 SO4 D 201 mGLU.D 110 54.73 -18.85 96.48 54.58 -19.05 95.51 53.55 -16.87 97.45 53.49 -16.20 98.48 54.88 -17.52 97.05 55.70 -16.58 96.16 2 0 10.96-999 ?-999 ?-999 ? O4 SO4 D 201 mGLY.D 111 52.50 -17.08 96.68 52.67 -17.63 95.86 50.15 -17.52 97.26 50.40 -18.63 97.72 51.22 -16.49 97.04-999.99-999.99-999.99 1 0 13.29-999 ?-999 ?-999 ? O4 SO4 D 201 mGLN.D 112 48.93 -17.14 96.93 48.88 -16.21 96.57 47.60 -18.86 95.83 48.04 -18.47 94.74 47.79 -18.02 97.08 46.55 -17.16 97.33 2 0 14.05-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR^D 113 46.97 -20.03 96.00 46.77 -20.24 96.96 45.09 -20.89 94.84 44.42 -21.27 95.79 46.62 -20.93 94.90 47.15 -22.36 95.13 2 0 13.33-999 ?-999 ?-999 ? O2 SO4 D 201 mGLU^D 114 44.56 -20.40 93.73 45.24 -20.18 93.03 42.54 -21.21 92.58 43.07 -21.39 91.48 43.13 -20.20 93.54 42.88 -18.80 92.99 2 0 12.15-999 ?-999 ?-999 ? O3 GOL D 204 mVAL^D 115 41.46 -21.88 92.98 41.16 -21.64 93.91 39.29 -22.76 92.20 38.74 -22.20 93.15 40.80 -22.87 92.12 41.13 -24.35 92.49 3 0 8.52-999 ?-999 ?-999 ? O3 GOL D 204 mILE^D 116 38.65 -23.30 91.17 39.25 -23.64 90.45 36.88 -24.85 90.74 37.57 -25.45 89.90 37.19 -23.39 91.11 36.56 -22.35 90.13 3 0 5.66-999 ?-999 ?-999 ? O3 GOL D 204 mPHE^D 117 35.88 -25.44 91.38 35.40 -24.88 92.05 34.12 -27.22 91.25 33.35 -26.55 91.92 35.56 -26.83 91.06 36.41 -27.80 91.90 3 0 4.31-999 ?-999 ?-999 ? O3 GOL D 204 mMETD 118 33.78 -28.34 90.63 34.50 -28.73 90.06 32.76 -30.34 91.29 33.55 -31.05 90.71 32.49 -28.95 90.78 31.75 -29.05 89.46 2 0 -4.36-999 ?-999 ?-999 ? O2 GOL D 204s mLEU^D 119 32.13 -30.69 92.40 31.55 -29.97 92.79 30.92 -32.69 93.03 29.99 -32.19 93.65 32.28 -32.02 92.99 32.90 -31.92 94.39 3 0 8.09-999 ?-999 ?-999 ? O2 GOL D 204 mSER^D 120 30.81 -33.81 92.34 31.62 -34.06 91.82 29.76 -35.77 93.28 30.85 -36.33 93.38 29.58 -34.58 92.37 29.19 -35.04 90.99 2 0 9.67-999 ?-999 ?-999 ? O2 GOL B 202 mGLY.D 121 28.69 -36.15 93.95 27.87 -35.62 93.76 29.30 -36.76 96.21 29.21 -35.57 96.54 28.74 -37.25 94.89-999.99-999.99-999.99 1 0 9.83-999 ?-999 ?-999 ? C3 GOL B 202 mCYH.D 122 29.87 -37.69 96.97 29.89 -38.61 96.59 31.85 -37.75 98.26 32.32 -38.48 97.39 30.42 -37.35 98.26 29.69 -38.07 99.40 2 0 13.17-999 ?-999 ?-999 ? O3 GOL B 202 mASN^D 123 32.52 -37.28 99.30 31.95 -36.81 99.98 34.07 -38.11 100.81 33.57 -37.62 101.81 33.91 -37.42 99.46 34.41 -35.97 99.42 2 0 16.51-999 ?-999 ?-999 ? O2 GOL D 204 mVAL^D 124 34.69 -39.29 100.82 34.99 -39.59 99.91 36.36 -39.80 102.36 37.18 -39.76 101.44 34.92 -40.07 102.03 34.73 -41.58 101.80 3 0 19.02-999 ?-999 ?-999 ? C3 GOL B 202 mASN^D 125 36.66 -39.60 103.64 35.88 -39.67 104.27 38.69 -40.47 104.75 38.03 -41.21 105.50 38.03 -39.30 104.07 38.06 -38.05 104.96 2 0 21.01-999 ?-999 ?-999 ? O2 SO4 D 201 mPHE^D 126 39.99 -40.63 104.46 40.32 -39.98 103.78 42.22 -41.07 105.39 42.54 -39.94 105.00 40.83 -41.66 105.07 41.03 -42.87 104.13 3 0 20.30-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR.D 127 43.00 -41.87 106.13 42.52 -42.68 106.45 45.24 -42.55 105.57 44.67 -43.46 104.94 44.41 -41.58 106.44 44.72 -41.78 107.96 2 0 18.21-999 ?-999 ?-999 ? O2 SO4 D 201 mGLN.D 128 46.57 -42.37 105.51 46.89 -41.60 106.07 47.27 -44.71 105.05 47.10 -45.55 104.16 47.45 -43.24 104.70 48.94 -42.84 104.81 2 0 17.15-999 ?-999 ?-999 ? O2 SO4 D 201 mASP.D 129 47.26 -45.03 106.34 47.42 -44.26 106.96 45.56 -46.85 106.60 45.18 -47.97 106.96 47.03 -46.41 106.78 47.54 -46.66 108.22 2 0 20.64-999 ?-999 ?-999 ? O2 SO4 D 201 mGLY.D 130 44.73 -45.96 106.04 45.17 -45.07 105.85 42.42 -46.23 106.94 41.62 -47.16 107.10 43.34 -46.23 105.74-999.99-999.99-999.99 1 0 22.03-999 ?-999 ?-999 ? O2 SO4 D 201 mTHR.D 131 42.54 -45.21 107.80 43.27 -44.56 107.59 40.32 -44.61 108.38 40.26 -43.53 107.77 41.65 -45.11 108.95 42.18 -44.17 110.05 2 0 23.29-999 ?-999 ?-999 ? O2 SO4 D 201 mLEU.D 133 37.59 -42.76 108.42 38.24 -42.72 107.66 35.53 -41.41 108.76 34.78 -42.40 108.63 37.03 -41.58 109.08 37.80 -40.29 108.68 3 0 24.45-999 ?-999 ?-999 ? O2 SO4 D 201 mGLY.D 134 35.10 -40.16 108.64 35.81 -39.46 108.76 33.31 -39.86 106.91 33.40 -40.90 106.25 33.72 -39.84 108.37-999.99-999.99-999.99 1 0 22.80-999 ?-999 ?-999 ? O3 GOL B 202 mLEU.D 135 32.88 -38.69 106.43 33.01 -37.93 107.06 31.97 -37.04 104.88 31.35 -36.42 105.71 32.30 -38.52 105.11 30.98 -39.29 105.11 3 0 19.31-999 ?-999 ?-999 ? O3 GOL B 202 mSER.D 136 32.35 -36.48 103.74 32.83 -37.10 103.11 31.32 -34.83 102.14 31.94 -34.62 101.10 32.05 -35.07 103.47 33.31 -34.18 103.58 2 0 18.26-999 ?-999 ?-999 ? O3 GOL B 202 mASP~D 137 29.98 -34.85 102.21 29.63 -35.07 103.12 28.76 -33.09 101.03 29.26 -32.32 101.85 29.12 -34.59 101.04 27.87 -35.50 101.07 2 0 14.73-999 ?-999 ?-999 ? O3 GOL B 202 mALA~D 138 27.90 -32.69 100.10 27.59 -33.42 99.49 26.77 -30.82 101.26 26.99 -29.69 101.69 27.45 -31.30 99.98 26.52 -31.15 98.79 2 0 14.33-999 ?-999 ?-999 ? O3 GOL B 202 mGLY~D 139 25.96 -31.69 101.86 25.88 -32.56 101.38 26.19 -31.04 104.28 25.95 -30.05 104.98 25.27 -31.38 103.12-999.99-999.99-999.99 1 0 15.80-999 ?-999 ?-999 ? O3 GOL B 202 mVAL~D 140 27.22 -31.86 104.50 27.26 -32.63 103.87 28.87 -30.25 105.35 28.89 -29.42 106.26 28.20 -31.61 105.56 29.30 -32.70 105.62 3 0 18.82-999 ?-999 ?-999 ? O3 GOL B 202 mILE~D 141 29.40 -30.04 104.15 29.30 -30.80 103.51 29.10 -27.63 103.99 29.48 -26.59 104.51 30.08 -28.79 103.83 30.66 -28.78 102.39 3 0 16.76-999 ?-999 ?-999 ? O2 GOL D 204 mLYS~D 142 27.84 -27.81 103.58 27.66 -28.71 103.18 26.63 -26.34 105.19 26.49 -25.15 105.49 26.82 -26.75 103.72 25.48 -27.17 103.12 2 0 17.29-999 ?-999 ?-999 ? O2 GOL D 204 mASN~D 143 26.59 -27.32 106.08 26.67 -28.24 105.71 27.65 -26.21 107.98 27.46 -25.27 108.75 26.47 -27.02 107.50 26.33 -28.29 108.34 2 0 18.27-999 ?-999 ?-999 ? O3 GOL D 203 mTRP~D 144 28.85 -26.55 107.53 28.88 -27.33 106.92 29.93 -24.35 107.38 30.21 -23.37 108.07 30.00 -25.77 107.94 31.32 -26.45 107.55 3 0 16.31-999 ?-999 ?-999 ? O3 GOL D 203 mVAL~D 145 29.56 -24.24 106.11 29.38 -25.11 105.66 28.44 -22.03 106.17 28.77 -20.89 106.48 29.43 -22.95 105.45 29.00 -23.14 104.00 3 0 13.59-999 ?-999 ?-999 ? O3 GOL D 203 mASP~D 146 27.25 -22.54 106.45 27.13 -23.49 106.16 26.66 -21.27 108.54 26.27 -20.18 108.97 26.22 -21.75 107.14 24.91 -22.55 107.22 2 0 13.44-999 ?-999 ?-999 ? O3 GOL D 203 mARG~D 147 27.48 -22.07 109.21 27.72 -22.91 108.72 29.16 -20.80 110.47 29.36 -19.98 111.36 27.97 -21.75 110.54 28.35 -23.05 111.26 2 0 13.40-999 ?-999 ?-999 ? O3 GOL D 203 mALA~D 148 29.97 -20.93 109.43 29.73 -21.67 108.80 30.58 -18.62 108.92 31.09 -17.65 109.46 31.10 -20.03 109.23 31.98 -20.54 108.11 2 0 10.77-999 ?-999 ?-999 ? O3 GOL D 203 mILE~D 149 29.58 -18.53 108.04 29.32 -19.41 107.65 28.47 -16.49 108.91 28.70 -15.28 109.04 28.93 -17.26 107.68 27.67 -17.52 106.82 3 0 8.31-999 ?-999 ?-999 ? O3 GOL D 203 mARG~D 150 27.84 -17.23 109.82 27.75 -18.19 109.57 28.51 -16.31 111.97 28.65 -15.15 112.35 27.32 -16.69 111.05 26.39 -17.74 111.67 2 0 -9.63-999 ?-999 ?-999 ? O3 GOL D 203s mGLU~D 151 29.40 -17.26 112.23 29.22 -18.11 111.73 31.63 -16.10 112.72 32.35 -15.55 113.56 30.53 -17.07 113.16 31.15 -18.44 113.48 2 0 10.10-999 ?-999 ?-999 ? O3 GOL D 203 mGLN~D 152 31.78 -15.90 111.42 31.16 -16.44 110.85 32.13 -13.62 110.50 32.78 -12.74 109.94 32.78 -14.95 110.90 33.50 -15.56 109.71 2 0 6.93-999 ?-999 ?-999 ? O3 GOL D 203 mASP.D 153 30.83 -13.50 110.80 30.44 -14.31 111.24 30.18 -11.90 109.04 30.27 -10.73 108.70 30.05 -12.30 110.52 30.49 -11.19 111.47 2 0 -5.23-999 ?-999 ?-999 ? O3 GOL D 203s mASN.D 154 30.18 -12.91 108.17 30.06 -13.81 108.59 28.97 -12.48 106.09 28.02 -13.21 106.36 30.33 -12.71 106.73 31.05 -13.91 106.11 2 0 -3.51-999 ?-999 ?-999 ? O3 GOL D 203s mGLY.D 155 28.89 -11.48 105.22 29.75 -11.01 105.07 27.51 -11.66 103.13 26.81 -11.07 102.32 27.64 -11.13 104.54-999.99-999.99-999.99 1 0 -3.61-999 ?-999 ?-999 ? C1 GOL D 203s mLEU.D 156 28.16 -12.78 102.84 28.68 -13.17 103.59 26.83 -14.20 101.41 26.22 -14.55 102.41 28.09 -13.35 101.51 29.36 -14.18 101.20 3 0 6.11-999 ?-999 ?-999 ? CL CL D 202 mARG.D 157 26.43 -14.50 100.19 26.98 -14.08 99.46 25.69 -16.29 98.81 26.58 -15.97 98.02 25.29 -15.36 99.93 24.02 -14.58 99.59 2 0 6.12-999 ?-999 ?-999 ? CL CL D 202 mTYR.D 158 25.05 -17.45 98.78 24.36 -17.57 99.49 24.03 -19.08 97.35 22.99 -18.77 97.90 25.34 -18.46 97.78 26.32 -19.51 98.32 3 0 7.91-999 ?-999 ?-999 ? CL CL D 202 mILE^D 159 24.09 -19.96 96.35 25.01 -20.15 96.01 22.75 -21.98 96.32 23.70 -22.75 96.24 22.88 -20.56 95.83 22.86 -20.52 94.32 3 0 10.45-999 ?-999 ?-999 ? CL CL D 202 mALA^D 160 21.57 -22.32 96.84 20.90 -21.58 96.87 20.04 -24.20 96.72 19.12 -23.44 96.43 21.33 -23.66 97.31 21.29 -23.70 98.84 2 0 13.96-999 ?-999 ?-999 ? CL CL D 202 mALA.D 161 20.01 -25.51 96.50 20.87 -25.98 96.69 18.13 -26.75 97.27 18.79 -27.35 98.12 18.81 -26.19 96.03 19.16 -27.31 95.04 2 0 13.91-999 ?-999 ?-999 ? O3 GOL B 202 mALA.D 162 16.82 -26.53 97.39 16.43 -26.01 96.63 15.61 -28.48 98.31 15.59 -28.96 97.18 16.04 -27.03 98.54 14.81 -26.13 98.82 2 0 15.00-999 ?-999 ?-999 ? O3 GOL B 202 mVAL.D 163 15.24 -29.16 99.38 15.23 -28.62 100.23 13.59 -30.77 98.52 12.67 -29.97 98.64 14.88 -30.57 99.32 14.67 -31.17 100.72 3 0 13.41-999 ?-999 ?-999 ? O3 GOL B 202 mPRO.D 164 13.56 -31.80 97.66 14.40 -32.32 97.53 11.18 -32.48 97.95 11.43 -33.04 99.02 12.30 -32.07 96.99 12.65 -33.23 96.05 3 0 12.42-999 ?-999 ?-999 ? O3 GOL B 202 mTHR^D 165 9.95 -32.18 97.56 9.90 -31.71 96.68 7.65 -32.87 97.40 7.81 -32.89 96.20 8.78 -32.51 98.34 8.33 -31.29 99.16 2 0 12.31-999 ?-999 ?-999 ? C1 GOL A 202 mTYR^D 166 6.49 -33.17 97.95 6.48 -33.22 98.95 4.95 -32.11 96.43 5.09 -31.04 97.01 5.35 -33.42 97.11 4.20 -33.95 97.93 3 0 9.26-999 ?-999 ?-999 ? O3 GOL A 202 mALA.D 167 4.48 -32.21 95.19 4.43 -33.15 94.86 2.88 -30.34 95.00 1.97 -31.00 95.49 4.08 -31.05 94.39 3.74 -31.49 92.98 2 0 10.23-999 ?-999 ?-999 ? O3 GOL A 202 mALA.D 168 2.88 -29.00 94.95 3.70 -28.61 94.54 0.44 -28.56 94.76 -0.67 -28.50 95.33 1.75 -28.20 95.47 2.05 -26.69 95.35 2 0 12.34-999 ?-999 ?-999 ? O3 GOL A 202 mTHR.E 8 89.46 -19.88 74.23 89.18 -19.90 75.19 90.39 -18.50 72.35 91.55 -18.36 71.98 89.88 -19.85 72.79 88.74 -20.26 71.84 2 0 22.98-999 ?-999 ?-999 ? CL CL E 202 mHIS.E 9 89.49 -17.51 72.33 88.57 -17.78 72.60 89.30 -15.18 72.97 88.19 -15.39 73.49 89.87 -16.15 71.95 89.40 -15.80 70.52 3 0 19.33-999 ?-999 ?-999 ? CL CL E 202 mGLN.E 10 90.07 -14.14 73.29 90.96 -14.14 72.83 88.91 -12.05 73.39 89.36 -11.74 72.28 89.63 -13.10 74.22 90.83 -12.46 74.95 2 0 18.17-999 ?-999 ?-999 ? CL CL E 202 mGLU.E 11 87.78 -11.55 73.88 87.50 -11.95 74.75 87.88 -9.22 73.20 88.51 -8.92 74.21 87.04 -10.49 73.18 85.69 -10.20 73.83 2 0 16.06-999 ?-999 ?-999 ? CL CL E 202 mLYS.E 12 87.93 -8.51 72.08 87.45 -8.93 71.30 87.55 -6.15 71.99 86.35 -6.42 71.86 88.62 -7.24 72.02 89.59 -7.14 70.81 2 0 12.72-999 ?-999 ?-999 ? CL CL E 202 mLEU.E 13 88.00 -4.91 72.14 88.98 -4.83 72.30 86.74 -3.55 70.63 87.57 -3.75 69.74 87.10 -3.77 72.08 87.77 -2.51 72.61 3 0 11.47-999 ?-999 ?-999 ? CL CL E 202 mLEU^E 14 85.49 -3.16 70.40 84.90 -3.14 71.20 85.51 -1.35 68.94 84.90 -0.45 69.51 85.06 -2.80 69.08 83.55 -2.96 68.97 3 0 9.81-999 ?-999 ?-999 ? CL CL E 202 mTHR^E 15 86.59 -1.13 68.21 86.97 -1.95 67.78 87.49 0.56 66.61 87.76 -0.33 65.81 87.17 0.21 68.07 88.44 0.31 68.92 2 0 7.10-999 ?-999 ?-999 ? CL CL E 202 mVAL^E 16 87.46 1.85 66.29 87.28 2.45 67.07 88.60 3.58 64.95 88.28 4.56 65.63 87.69 2.34 64.94 86.35 2.77 64.31 3 0 4.83-999 ?-999 ?-999 ? CL CL E 202 mASP^E 17 89.70 3.56 64.21 89.83 2.70 63.70 90.47 5.50 62.86 91.06 5.14 61.82 90.62 4.70 64.15 92.05 4.22 64.28 2 0 4.57-999 ?-999 ?-999 ? CL CL E 202 mTHR.E 18 89.77 6.63 62.95 89.49 6.88 63.88 90.67 7.98 61.02 90.54 8.40 59.88 89.45 7.44 61.76 88.44 8.59 62.06 2 0 7.16-999 ?-999 ?-999 ? CL CL E 202 mTHR.E 19 91.84 7.96 61.65 91.79 7.61 62.58 93.81 7.31 60.23 94.75 7.59 59.49 93.07 8.43 61.00 94.06 9.02 62.04 2 0 8.16-999 ?-999 ?-999 ? CL CL E 202 mALA.E 20 93.40 6.06 60.40 92.61 5.98 61.00 93.71 4.68 58.30 94.37 3.89 57.64 94.08 4.92 59.76 93.78 3.63 60.56 2 0 5.74-999 ?-999 ?-999 ? CL CL E 202 mHIS.E 21 92.65 5.30 57.82 92.22 5.93 58.47 91.57 6.38 55.95 91.15 7.21 56.75 92.19 5.09 56.44 91.12 3.96 56.38 3 0 -4.05-999 ?-999 ?-999 ? C3 GOL E 203s mPRO.E 22 91.50 6.56 54.62 91.90 5.86 54.04 89.33 7.69 54.33 88.76 6.59 54.45 90.84 7.77 54.15 91.23 7.84 52.67 3 0 -6.06-999 ?-999 ?-999 ? C1 GOL E 203s mPHE.E 23 88.70 8.86 54.37 89.32 9.65 54.32 86.62 8.58 53.14 87.22 8.73 52.10 87.26 8.99 54.47 86.88 10.44 54.75 3 0 8.83-999 ?-999 ?-999 ? O1 GOL E 203 mLEU.E 24 85.41 8.05 53.20 85.04 7.95 54.13 84.26 8.95 51.35 83.61 9.78 51.99 84.69 7.65 52.01 83.49 6.77 52.36 3 0 9.29-999 ?-999 ?-999 ? O1 GOL E 203 mLYS.E 25 84.61 9.11 50.07 85.07 8.32 49.68 82.91 10.46 48.75 82.38 9.49 48.24 84.33 10.35 49.34 85.32 10.51 48.18 2 0 11.13-999 ?-999 ?-999 ? O1 GOL E 203 mALA~E 26 82.33 11.65 48.84 82.87 12.31 49.37 79.95 10.97 48.46 79.36 10.43 47.54 81.05 11.99 48.22 81.23 12.23 46.72 2 0 14.84-999 ?-999 ?-999 ? O1 GOL E 203 mLEU~E 27 79.65 10.75 49.73 80.17 11.31 50.37 77.26 10.00 49.51 76.65 11.06 49.68 78.65 9.77 50.12 78.51 9.78 51.64 3 0 15.56-999 ?-999 ?-999 ? O1 GOL E 203 mGLY~E 28 76.76 8.99 48.82 77.33 8.17 48.80 75.50 9.85 46.84 74.49 9.89 46.14 75.46 9.10 48.15-999.99-999.99-999.99 1 0 18.43-999 ?-999 ?-999 ? O1 GOL E 203 mGLY~E 29 76.66 10.40 46.46 77.42 10.19 47.08 76.69 12.69 45.59 76.35 13.50 44.72 76.80 11.22 45.26-999.99-999.99-999.99 1 0 18.65-999 ?-999 ?-999 ? O1 GOL E 203 mHIS~E 30 77.00 13.05 46.83 77.21 12.29 47.44 78.46 14.90 47.37 79.09 14.82 48.44 77.01 14.44 47.28 76.36 14.57 48.66 3 0 17.21-999 ?-999 ?-999 ? O2 SO4 E 201 mGLU.E 31 78.99 15.39 46.25 78.36 15.39 45.47 80.59 16.85 47.36 79.75 17.70 47.61 80.37 15.88 46.19 80.63 16.54 44.81 2 0 16.30-999 ?-999 ?-999 ? O2 SO4 E 201 mGLY.E 32 81.69 16.69 48.10 82.25 15.91 47.82 81.74 16.98 50.59 82.40 17.33 51.56 82.02 17.57 49.22-999.99-999.99-999.99 1 0 14.46-999 ?-999 ?-999 ? O2 SO4 E 201 mTHR^E 33 80.76 16.09 50.65 80.30 15.93 49.78 81.12 14.06 51.99 80.72 13.08 51.36 80.38 15.40 51.88 78.87 15.16 51.93 2 0 15.91-999 ?-999 ?-999 ? O3 SO4 E 201 mASP^E 34 82.20 14.03 52.77 82.43 14.92 53.17 82.69 12.24 54.40 82.43 13.01 55.35 82.98 12.81 53.00 84.46 13.10 52.84 2 0 13.90-999 ?-999 ?-999 ? O1 GOL E 203 mILE^E 35 82.75 10.92 54.54 83.07 10.43 53.73 83.27 9.14 56.24 83.76 8.36 55.40 82.38 10.27 55.81 81.03 9.53 55.67 3 0 13.55-999 ?-999 ?-999 ? O1 GOL E 203 mPHE^E 36 83.41 9.00 57.56 83.03 9.74 58.11 83.07 7.24 59.07 82.88 7.77 60.15 84.07 7.84 58.11 85.35 8.20 58.85 3 0 11.14-999 ?-999 ?-999 ? CL CL E 202 mPRO^E 37 82.42 6.12 58.69 82.68 5.73 57.81 82.01 4.95 60.85 83.11 4.37 60.81 81.41 5.55 59.58 80.80 4.44 58.75 3 0 11.47-999 ?-999 ?-999 ? CL CL E 202 mLEU^E 38 81.28 5.06 61.96 80.42 5.55 61.85 80.81 3.41 63.72 81.23 2.27 63.91 81.74 4.51 63.23 81.87 5.62 64.27 3 0 10.43-999 ?-999 ?-999 ? CL CL E 202 mPHE^E 39 79.53 3.75 63.90 79.33 4.70 63.67 77.24 2.96 63.62 76.76 4.07 63.46 78.53 2.81 64.39 78.25 3.11 65.86 3 0 13.19-999 ?-999 ?-999 ? CL CL E 202 mMETE 40 76.67 1.85 63.16 77.16 1.00 63.36 74.49 0.81 62.87 74.88 -0.36 62.89 75.41 1.91 62.42 75.63 1.77 60.92 2 0 16.01-999 ?-999 ?-999 ? CL CL E 202 mASP^E 41 73.27 1.20 63.22 73.14 2.19 63.17 70.98 0.69 62.86 70.20 1.51 63.31 72.23 0.29 63.64 72.03 0.39 65.16 2 0 19.18-999 ?-999 ?-999 ? CL CL E 202 mPRO.E 42 70.80 0.13 61.66 71.52 -0.49 61.36 68.26 0.01 61.52 67.22 0.50 61.10 69.59 0.44 60.88 69.78 -0.37 59.59 3 0 19.17-999 ?-999 ?-999 ? O3 GOL G 203 mTYR.E 43 68.28 -0.87 62.51 69.20 -1.10 62.83 66.55 -0.53 64.20 65.36 -0.28 64.30 67.05 -1.41 63.08 67.26 -2.88 63.42 3 0 15.83-999 ?-999 ?-999 ? O3 GOL G 203 mASN.E 44 67.47 -0.03 65.00 68.39 -0.40 64.88 67.12 2.40 65.37 66.69 3.35 66.03 67.13 1.00 65.96 68.13 1.03 67.08 2 0 14.02-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.E 45 67.63 2.55 64.15 67.98 1.71 63.74 68.61 4.79 64.21 68.24 5.91 64.57 67.65 3.85 63.51-999.99-999.99-999.99 1 0 16.50-999 ?-999 ?-999 ? O3 GOL G 203 mLEU^E 46 69.84 4.33 64.41 69.99 3.40 64.06 72.13 4.98 64.27 72.41 3.92 63.69 70.88 5.09 65.07 71.18 4.52 66.45 3 0 18.39-999 ?-999 ?-999 ? O3 GOL G 203 mMETE 47 72.90 6.06 64.21 72.53 6.88 64.65 75.12 7.03 64.14 74.68 8.13 64.46 74.18 5.99 63.54 74.03 6.12 62.01 2 0 18.06-999 ?-999 ?-999 ? CL CL E 202 mVAL^E 48 76.38 6.63 64.35 76.55 5.68 64.10 78.43 7.60 63.81 79.03 6.60 63.44 77.40 7.52 64.90 78.03 7.00 66.19 3 0 15.81-999 ?-999 ?-999 ? CL CL E 202 mMETE 49 78.59 8.81 63.27 78.08 9.53 63.73 80.36 10.21 62.33 80.17 11.07 63.18 79.44 9.03 62.13 78.58 9.34 60.92 2 0 14.63-999 ?-999 ?-999 ? CL CL E 202 mARG^E 50 81.34 10.27 61.45 81.32 9.54 60.77 82.34 11.84 60.04 82.39 11.07 59.10 82.35 11.29 61.48 83.60 10.56 61.90 2 0 14.04-999 ?-999 ?-999 ? CL CL E 202 mALA^E 51 82.17 13.15 59.89 82.15 13.67 60.74 83.05 14.87 58.34 83.44 15.56 59.29 82.03 13.77 58.57 80.64 14.35 58.41 2 0 16.61-999 ?-999 ?-999 ? CL CL E 202 mSER^E 52 83.46 15.03 57.08 83.07 14.36 56.45 83.71 16.79 55.47 83.54 16.18 54.41 84.38 16.08 56.66 85.73 15.49 56.26 2 0 16.50-999 ?-999 ?-999 ? O1 GOL E 203 mPHE^E 53 83.33 18.05 55.66 83.55 18.40 56.57 83.54 19.89 54.02 84.16 20.69 54.73 82.64 18.84 54.64 81.46 19.58 55.26 3 0 13.28-999 ?-999 ?-999 ? O3 SO4 E 201 mALA.E 54 83.57 19.93 52.69 83.02 19.22 52.24 83.57 22.25 52.06 82.40 22.26 52.44 84.34 20.93 51.97 84.53 20.52 50.53 2 0 12.18-999 ?-999 ?-999 ? O1 SO4 E 201 mPRO.E 55 84.23 23.38 51.74 85.20 23.27 51.50 82.47 24.81 50.71 82.43 24.07 49.74 83.55 24.66 51.77 84.67 25.66 51.49 3 0 8.51-999 ?-999 ?-999 ? O1 SO4 E 201 mGLY.E 56 81.61 25.79 50.94 81.74 26.25 51.82 79.47 25.17 49.72 78.83 25.24 48.68 80.57 26.17 50.00-999.99-999.99-999.99 1 0 5.94-999 ?-999 ?-999 ? O2 SO4 E 201 mLEU.E 57 79.22 24.26 50.64 79.83 24.29 51.44 76.82 23.79 51.04 76.80 24.55 52.00 78.14 23.29 50.47 78.46 21.95 51.13 3 0 7.98-999 ?-999 ?-999 ? O2 SO4 E 201 mTHR.E 58 75.74 23.35 50.42 75.95 22.81 49.61 73.62 22.31 50.64 73.13 22.04 49.55 74.39 23.61 50.86 73.74 24.76 50.09 2 0 8.29-999 ?-999 ?-999 ? O2 SO4 E 201 mLEU.E 59 73.53 21.49 51.68 73.99 21.82 52.51 71.30 20.48 51.54 70.87 21.63 51.61 72.80 20.22 51.60 73.20 19.32 52.77 3 0 11.83-999 ?-999 ?-999 ? O3 SO4 E 201 mPRO.E 60 70.50 19.42 51.38 70.93 18.52 51.39 68.27 19.82 52.49 68.75 19.40 53.53 69.05 19.68 51.20 68.55 18.44 50.45 3 0 14.22-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU^E 61 67.08 20.41 52.42 66.84 20.73 51.51 65.84 19.20 54.20 65.09 18.45 53.60 66.23 20.54 53.59 64.94 21.29 53.27 3 0 15.31-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS^E 62 66.36 18.92 55.40 66.95 19.65 55.75 65.00 17.85 57.17 65.04 18.75 57.99 66.11 17.69 56.13 67.35 17.24 56.95 3 0 17.69-999 ?-999 ?-999 ? O3 SO4 E 201 mPHE^E 63 64.03 16.95 57.17 64.02 16.35 56.37 63.60 15.72 59.13 63.68 14.59 58.62 63.08 16.88 58.27 61.69 16.57 57.76 3 0 20.73-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS^E 64 63.96 15.97 60.39 63.81 16.92 60.66 63.42 14.19 62.01 62.59 14.81 62.65 64.54 14.94 61.29 65.55 15.55 62.33 3 0 21.94-999 ?-999 ?-999 ? O3 GOL G 203 mTHR.E 65 63.35 12.86 61.92 64.04 12.45 61.31 62.77 11.69 64.09 61.97 11.18 64.88 62.31 12.10 62.68 61.87 10.80 62.01 2 0 18.29-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.E 66 64.06 11.87 64.37 64.59 12.21 63.60 65.59 12.70 66.05 65.68 13.71 65.36 64.64 11.58 65.67-999.99-999.99-999.99 1 0 17.18-999 ?-999 ?-999 ? O3 GOL G 203 mTHR.E 67 66.31 12.51 67.14 66.16 11.62 67.59 68.55 13.50 66.87 68.96 12.48 66.31 67.24 13.51 67.61 67.57 13.32 69.11 2 0 19.15-999 ?-999 ?-999 ? O3 GOL G 203 mVAL^E 68 69.22 14.65 66.87 68.72 15.41 67.28 71.43 15.47 67.32 71.06 16.51 67.87 70.55 14.76 66.30 70.60 15.58 65.00 3 0 21.90-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS^E 69 72.59 14.86 67.56 72.71 13.99 67.08 74.76 15.70 67.51 75.22 14.80 66.83 73.59 15.39 68.44 73.94 14.36 69.51 3 0 22.08-999 ?-999 ?-999 ? O3 SO4 E 201 mMETE 70 75.22 16.95 67.47 74.73 17.55 68.09 77.43 18.06 67.39 77.15 18.95 68.20 76.33 17.40 66.59 75.87 18.57 65.71 2 0 19.05-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR^E 71 78.68 17.66 67.16 78.76 16.89 66.53 80.76 18.72 66.69 81.16 17.89 65.90 79.82 18.33 67.79 80.54 17.44 68.79 3 0 19.41-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR^E 72 81.12 19.99 66.66 80.75 20.55 67.40 83.42 20.54 66.10 83.75 21.23 67.07 81.99 20.52 65.62 81.54 21.92 65.20 2 0 16.81-999 ?-999 ?-999 ? O3 SO4 E 201 mILE^E 73 84.28 19.79 65.41 83.86 19.34 64.62 86.57 20.76 65.21 87.46 21.30 65.88 85.69 19.64 65.80 86.23 18.24 65.38 3 0 18.81-999 ?-999 ?-999 ? O3 SO4 E 201 mSER^E 74 86.32 21.11 63.95 85.61 20.56 63.51 86.19 22.70 62.15 85.24 22.05 61.75 87.03 22.21 63.31 88.42 21.78 62.81 2 0 16.43-999 ?-999 ?-999 ? O3 SO4 E 201 mGLY.E 75 86.55 23.88 61.63 87.33 24.31 62.07 84.60 25.25 60.90 84.51 25.78 62.00 85.83 24.45 60.51-999.99-999.99-999.99 1 0 12.86-999 ?-999 ?-999 ? O3 SO4 E 201 mCYH.E 76 83.65 25.34 59.98 83.82 24.82 59.15 81.25 25.80 59.34 81.36 25.66 58.12 82.47 26.16 60.21 82.83 27.63 59.98 2 0 9.83-999 ?-999 ?-999 ? O3 SO4 E 201 mTRP.E 77 80.10 25.65 59.99 80.16 25.75 60.98 77.71 26.04 59.99 77.83 26.38 61.16 78.86 25.37 59.28 78.62 23.88 59.17 3 0 8.34-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR^E 78 76.61 26.25 59.28 76.67 25.96 58.32 74.17 26.37 59.22 74.23 25.80 58.15 75.43 26.88 59.88 75.52 28.40 59.75 3 0 -8.02-999 ?-999 ?-999 ? O3 SO4 E 201s mTYR^E 79 73.03 26.55 59.88 73.13 26.94 60.79 71.18 27.46 58.64 71.18 28.51 59.28 71.76 26.20 59.28 70.77 25.63 60.31 3 0 9.54-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 80 70.66 27.33 57.41 70.71 26.40 57.05 69.15 29.35 57.48 69.20 30.57 57.39 70.08 28.44 56.65 69.23 27.93 55.44 2 0 8.47-999 ?-999 ?-999 ? O3 SO4 E 201 mGLU.E 81 68.33 28.75 58.31 68.43 27.76 58.32 68.01 30.24 60.30 67.46 31.23 60.78 67.36 29.49 59.12 66.27 28.53 59.63 2 0 11.73-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR.E 82 69.19 29.80 60.75 69.56 29.02 60.24 71.29 30.89 61.54 72.26 30.43 62.10 69.88 30.41 61.88 69.93 29.40 63.02 3 0 11.46-999 ?-999 ?-999 ? O3 SO4 E 201 mPRO.E 83 71.39 31.88 60.64 70.52 32.24 60.31 73.55 33.03 61.34 74.80 33.02 61.29 72.72 32.37 60.22 72.38 33.38 59.11 3 0 8.50-999 ?-999 ?-999 ? O3 SO4 E 201 mGLY.E 84 72.86 33.56 62.35 71.87 33.53 62.25 73.98 33.13 64.54 74.34 33.54 65.64 73.53 34.14 63.49-999.99-999.99-999.99 1 0 11.38-999 ?-999 ?-999 ? O3 SO4 E 201 mGLN.E 85 73.97 31.83 64.23 73.63 31.63 63.31 75.34 29.80 64.48 75.12 28.61 64.53 74.42 30.81 65.16 73.22 30.11 65.83 2 0 12.26-999 ?-999 ?-999 ? O3 SO4 E 201 mLYS.E 86 76.40 30.28 63.86 76.47 31.28 63.88 78.03 28.45 64.25 78.22 28.81 65.40 77.36 29.39 63.22 78.42 30.20 62.46 2 0 10.07-999 ?-999 ?-999 ? O3 SO4 E 201 mGLN.E 87 78.37 27.25 63.80 78.17 27.11 62.83 80.45 26.15 64.31 80.82 25.87 63.17 78.97 26.23 64.64 78.32 24.87 64.38 2 0 12.41-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 88 81.28 26.37 65.32 80.83 26.57 66.20 83.35 25.35 66.14 82.63 24.66 66.86 82.72 26.32 65.15 83.35 27.74 65.23 2 0 13.81-999 ?-999 ?-999 ? O3 SO4 E 201 mALA.E 89 84.68 25.27 66.13 85.11 25.88 65.46 84.94 24.41 68.41 84.82 25.47 68.99 85.45 24.38 66.99 86.90 24.79 66.98 2 0 17.21-999 ?-999 ?-999 ? O3 SO4 E 201 mGLY.E 90 84.60 23.24 68.94 84.69 22.45 68.34 82.67 23.33 70.54 82.21 23.28 71.67 84.14 23.15 70.32-999.99-999.99-999.99 1 0 19.92-999 ?-999 ?-999 ? O3 SO4 E 201 mCYH^E 91 81.91 23.52 69.48 82.40 23.56 68.61 79.71 22.35 69.58 80.04 21.46 68.81 80.47 23.66 69.62 79.90 24.51 68.50 2 0 18.16-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR^E 92 78.67 22.29 70.42 78.59 23.09 71.02 76.40 21.73 70.03 76.09 22.90 70.33 77.75 21.18 70.47 77.63 20.62 71.90 3 0 19.79-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU^E 93 75.62 20.90 69.34 76.04 20.02 69.11 73.31 20.08 69.16 73.66 18.94 68.86 74.26 21.26 68.95 74.23 21.66 67.49 3 0 18.71-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR^E 94 72.12 20.39 69.68 72.04 21.35 69.95 69.87 19.87 68.98 69.45 21.03 69.06 71.04 19.42 69.84 70.57 19.33 71.30 3 0 21.18-999 ?-999 ?-999 ? O3 SO4 E 201 mGLU^E 95 69.36 18.96 68.17 69.85 18.09 68.19 67.22 18.10 67.69 67.55 16.93 67.57 68.19 19.18 67.32 68.53 18.95 65.86 2 0 20.54-999 ?-999 ?-999 ? O3 SO4 E 201 mPRO.E 96 66.02 18.45 68.14 65.85 19.44 68.24 64.36 16.94 67.22 64.45 17.59 66.18 65.06 17.41 68.46 64.05 18.13 69.33 3 0 20.88-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.E 97 63.66 15.83 67.34 63.72 15.39 68.23 61.76 16.28 65.91 61.35 17.08 66.75 62.88 15.31 66.23-999.99-999.99-999.99 1 0 19.03-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.E 98 61.30 16.22 64.66 61.74 15.54 64.09 60.75 18.44 63.74 59.97 19.31 63.40 60.24 17.09 64.19-999.99-999.99-999.99 1 0 20.73-999 ?-999 ?-999 ? O3 GOL G 203 mSER.E 99 62.06 18.64 63.73 62.60 17.86 64.05 63.12 19.74 61.86 63.54 18.65 61.45 62.61 19.89 63.29 63.73 20.30 64.25 2 0 21.04-999 ?-999 ?-999 ? O3 SO4 E 201 mILE^E 100 63.04 20.83 61.09 62.65 21.62 61.56 64.54 21.98 59.58 64.27 23.11 59.95 63.49 20.86 59.71 62.29 20.98 58.72 3 0 18.38-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS^E 101 65.73 21.65 59.09 65.81 20.69 58.83 67.61 22.34 57.65 67.36 21.33 56.98 66.81 22.62 58.94 67.74 22.54 60.17 3 0 14.65-999 ?-999 ?-999 ? O3 SO4 E 201 mGLN.E 102 68.55 23.22 57.29 68.62 24.01 57.91 70.86 23.37 56.33 71.21 24.52 56.57 69.38 23.02 56.10 68.86 23.84 54.92 2 0 11.66-999 ?-999 ?-999 ? O3 SO4 E 201 mPHE^E 103 71.72 22.36 56.18 71.28 21.52 55.87 73.92 23.22 55.35 73.75 22.94 54.16 73.16 22.47 56.43 73.74 21.06 56.52 3 0 10.02-999 ?-999 ?-999 ? O3 SO4 E 201 mASN^E 104 74.77 24.15 55.78 74.77 24.28 56.77 77.02 25.04 55.45 77.19 25.09 56.67 75.63 24.92 54.89 75.17 26.36 54.75 2 0 6.52-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 105 78.01 25.06 54.58 77.75 24.82 53.64 79.63 26.64 54.13 79.42 26.58 52.91 79.37 25.41 54.97 80.45 24.35 54.67 2 0 6.14-999 ?-999 ?-999 ? O3 SO4 E 201 mPRO.E 106 80.03 27.77 54.77 80.12 27.71 55.76 81.31 28.74 52.92 82.21 27.90 53.06 80.31 28.97 54.02 80.93 29.91 55.06 3 0 -3.59-999 ?-999 ?-999 ? O3 SO4 E 201s mARG.E 107 81.15 29.47 51.83 80.34 30.06 51.83 83.48 29.93 51.14 84.50 29.46 50.63 82.11 29.39 50.74 81.61 30.03 49.45 2 0 -4.15-999 ?-999 ?-999 ? O1 SO4 E 201s mASP.E 108 83.51 30.89 52.08 82.62 31.16 52.43 85.48 30.63 53.62 86.44 31.11 54.21 84.79 31.45 52.53 84.67 32.94 52.94 2 0 5.45-999 ?-999 ?-999 ? O1 SO4 E 201 mASN.E 109 85.01 29.42 53.92 84.16 29.17 53.47 87.12 28.29 54.24 87.20 28.00 53.04 85.75 28.58 54.86 85.04 27.25 55.12 2 0 7.68-999 ?-999 ?-999 ? O1 SO4 E 201 mGLU.E 110 88.19 28.39 55.03 87.99 28.62 55.98 89.74 26.68 54.16 90.30 26.35 53.12 89.54 28.16 54.49 90.64 28.67 55.44 2 0 11.09-999 ?-999 ?-999 ? O1 SO4 E 201 mGLY.E 111 89.25 25.79 55.01 88.77 26.18 55.79 88.20 23.56 55.06 87.08 24.05 54.97 89.43 24.37 54.78-999.99-999.99-999.99 1 0 12.89-999 ?-999 ?-999 ? O1 SO4 E 201 mGLN.E 112 88.42 22.30 55.42 89.39 22.06 55.47 86.64 21.71 57.05 87.21 22.38 57.93 87.33 21.37 55.73 87.89 19.94 55.83 2 0 13.74-999 ?-999 ?-999 ? O1 SO4 E 201 mTHR^E 113 85.40 21.24 57.18 85.05 20.77 56.37 84.43 19.98 58.92 83.75 19.17 58.28 84.63 21.39 58.40 83.31 22.12 58.15 2 0 13.04-999 ?-999 ?-999 ? O3 SO4 E 201 mGLU^E 114 85.03 19.69 60.08 85.50 20.48 60.48 84.02 18.30 61.86 84.11 19.11 62.78 85.01 18.35 60.72 86.39 18.00 61.30 2 0 16.50-999 ?-999 ?-999 ? O3 SO4 E 201 mVAL^E 115 83.11 17.33 61.79 83.17 16.75 60.98 81.96 15.65 63.13 82.31 14.79 62.31 82.11 17.14 62.82 80.70 17.63 62.39 3 0 17.45-999 ?-999 ?-999 ? O3 SO4 E 201 mILE^E 116 81.44 15.38 64.32 81.29 16.18 64.90 79.69 14.16 65.22 79.33 15.10 65.93 81.11 14.03 64.75 82.02 13.48 65.86 3 0 17.09-999 ?-999 ?-999 ? CL CL E 202 mPHE^E 117 78.86 13.22 64.81 79.26 12.49 64.25 76.82 11.96 65.39 77.27 10.94 64.86 77.47 13.30 65.15 76.69 14.03 64.07 3 0 19.05-999 ?-999 ?-999 ? CL CL E 202 mMETE 118 75.78 11.99 66.22 75.59 12.90 66.58 73.56 11.13 66.08 72.89 11.95 66.70 75.00 10.82 66.56 75.04 10.56 68.09 2 0 19.76-999 ?-999 ?-999 ? CL CL E 202 mLEU^E 119 73.10 10.49 64.99 73.75 9.83 64.60 70.81 9.57 64.68 71.13 8.43 64.38 71.77 10.73 64.43 71.90 10.96 62.92 3 0 21.73-999 ?-999 ?-999 ? O3 GOL G 203 mSER^E 120 69.64 9.88 65.20 69.55 10.85 65.43 67.51 9.14 64.39 67.35 10.25 63.94 68.58 8.89 65.42 67.94 9.05 66.80 2 0 18.04-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.E 121 66.77 8.10 64.04 67.00 7.25 64.50 66.23 8.45 61.63 67.39 8.17 61.34 65.71 8.25 63.05-999.99-999.99-999.99 1 0 17.27-999 ?-999 ?-999 ? O3 GOL G 203 mCYH.E 122 65.37 8.94 60.75 64.46 9.16 61.11 65.43 10.55 58.95 64.62 11.22 59.59 65.77 9.14 59.38 65.06 8.14 58.47 2 0 20.31-999 ?-999 ?-999 ? O3 GOL G 203 mASN^E 123 66.05 10.98 57.86 66.69 10.32 57.47 64.88 12.19 56.11 65.08 11.36 55.22 65.82 12.28 57.29 67.14 12.91 56.85 2 0 22.37-999 ?-999 ?-999 ? O3 SO4 E 201 mVAL^E 124 63.85 13.03 56.13 63.79 13.58 56.97 63.27 14.44 54.29 63.12 15.56 54.80 62.90 13.15 55.04 61.45 13.19 55.54 3 0 23.06-999 ?-999 ?-999 ? O3 SO4 E 201 mASN^E 125 63.77 14.28 53.06 63.76 13.33 52.75 63.19 16.18 51.50 62.26 15.62 50.94 64.27 15.40 52.25 65.36 14.88 51.30 2 0 20.42-999 ?-999 ?-999 ? O3 SO4 E 201 mPHE^E 126 63.32 17.50 51.53 64.11 17.82 52.04 63.08 19.50 50.09 64.28 19.70 50.25 62.37 18.39 50.86 61.44 19.06 51.89 3 0 19.78-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 127 62.33 20.20 49.26 61.38 19.88 49.17 62.52 22.57 49.34 61.78 22.49 50.33 62.87 21.33 48.54 62.27 21.50 47.15 2 0 17.94-999 ?-999 ?-999 ? O2 SO4 E 201 mGLN.E 128 63.06 23.71 48.92 63.65 23.60 48.12 61.27 25.32 49.57 60.79 25.95 50.49 62.78 24.99 49.57 63.58 26.11 48.93 2 0 16.17-999 ?-999 ?-999 ? O2 SO4 E 201 mASP.E 129 60.53 24.87 48.56 61.03 24.38 47.85 58.26 23.97 49.21 57.06 23.87 48.99 59.08 25.12 48.56 58.56 25.48 47.13 2 0 19.67-999 ?-999 ?-999 ? O2 SO4 E 201 mGLY.E 130 58.92 23.12 49.99 59.90 23.28 50.07 57.80 20.81 49.87 56.95 20.04 50.32 58.22 22.03 50.69-999.99-999.99-999.99 1 0 21.35-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.E 131 58.37 20.64 48.68 59.00 21.37 48.41 58.97 18.34 48.37 60.14 18.54 48.70 58.10 19.47 47.85 58.45 19.70 46.37 2 0 23.01-999 ?-999 ?-999 ? O2 SO4 E 201 mTYR^E 132 58.40 17.15 48.42 57.46 17.14 48.08 60.06 15.45 47.91 59.76 15.39 46.74 59.07 15.98 48.93 58.02 14.94 49.26 3 0 24.10-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU^E 133 61.24 15.07 48.38 61.33 15.18 49.37 62.59 13.08 47.80 62.74 12.30 46.87 62.32 14.55 47.53 63.62 15.33 47.78 3 0 22.90-999 ?-999 ?-999 ? O2 SO4 E 201 mGLY^E 134 62.69 12.70 49.07 62.54 13.42 49.74 63.31 11.12 50.87 63.03 11.98 51.70 63.00 11.33 49.41-999.99-999.99-999.99 1 0 24.69-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU^E 135 63.93 9.97 51.12 64.14 9.47 50.29 65.71 9.06 52.59 66.33 8.60 51.65 64.27 9.47 52.45 63.44 8.21 52.73 3 0 25.23-999 ?-999 ?-999 ? O3 SO4 E 201 mSER^E 136 66.20 9.14 53.80 65.56 9.49 54.49 67.61 8.18 55.50 67.69 8.93 56.47 67.55 8.77 54.10 68.41 10.02 54.01 2 0 24.32-999 ?-999 ?-999 ? O3 SO4 E 201 mASP~E 137 67.52 6.85 55.60 67.38 6.40 54.72 68.98 5.44 57.01 69.71 5.35 55.99 67.61 6.14 56.91 66.47 5.12 57.10 2 0 21.98-999 ?-999 ?-999 ? O3 GOL G 203 mALA~E 138 69.32 4.95 58.21 68.65 5.10 58.92 70.79 3.12 57.40 71.89 2.95 56.86 70.60 4.25 58.42 70.69 3.72 59.85 2 0 21.45-999 ?-999 ?-999 ? CL CL E 202 mGLY~E 139 69.72 2.38 57.11 68.90 2.63 57.61 70.30 1.75 54.79 71.16 1.11 54.19 69.79 1.28 56.15-999.99-999.99-999.99 1 0 22.47-999 ?-999 ?-999 ? CL CL E 202 mVAL~E 140 69.76 2.86 54.31 69.04 3.26 54.88 71.67 3.84 53.15 72.51 3.34 52.41 70.20 3.43 53.03 69.34 4.68 52.61 3 0 22.27-999 ?-999 ?-999 ? O2 GOL E 203 mILE~E 141 71.97 4.73 54.09 71.19 5.03 54.64 74.30 4.00 54.38 75.38 4.02 53.78 73.35 5.20 54.29 73.55 6.08 55.57 3 0 19.44-999 ?-999 ?-999 ? O2 GOL E 203 mLYS~E 142 73.90 2.96 55.12 73.02 3.07 55.56 75.00 1.16 53.86 76.11 0.74 53.57 74.74 1.78 55.24 74.12 0.74 56.18 2 0 17.83-999 ?-999 ?-999 ? O2 GOL E 203 mASN~E 143 73.96 1.09 53.02 73.09 1.41 53.38 75.20 1.43 50.96 76.14 0.90 50.37 74.17 0.57 51.67 72.86 0.45 50.88 2 0 18.28-999 ?-999 ?-999 ? O2 GOL E 203 mTRP~E 144 75.07 2.75 51.05 74.28 3.07 51.56 77.46 3.29 50.95 78.36 3.06 50.16 76.07 3.61 50.43 75.80 5.09 50.66 3 0 16.60-999 ?-999 ?-999 ? O2 GOL E 203 mVAL~E 145 77.61 3.24 52.27 76.76 3.41 52.76 79.57 1.68 52.45 80.74 1.66 52.11 78.90 2.97 52.91 78.75 2.90 54.44 3 0 13.56-999 ?-999 ?-999 ? O2 GOL E 203 mASP~E 146 78.81 0.61 52.40 77.86 0.75 52.68 79.82 -0.63 50.49 80.92 -1.10 50.22 79.35 -0.66 51.96 78.38 -1.80 52.28 2 0 13.25-999 ?-999 ?-999 ? O2 GOL E 203 mARG~E 147 79.04 -0.05 49.58 78.17 0.28 49.93 80.70 1.00 48.07 81.66 0.71 47.35 79.49 0.06 48.17 78.36 0.52 47.22 2 0 13.77-999 ?-999 ?-999 ? O2 GOL E 203 mALA~E 148 80.69 2.12 48.80 79.87 2.24 49.36 83.13 2.40 49.16 84.17 2.72 48.61 81.81 3.06 48.76 81.53 4.24 49.67 2 0 11.09-999 ?-999 ?-999 ? O1 GOL E 203 mILE~E 149 83.08 1.51 50.15 82.17 1.39 50.55 84.83 -0.08 49.48 86.04 -0.08 49.25 84.27 0.78 50.61 83.95 -0.09 51.85 3 0 8.43-999 ?-999 ?-999 ? O2 GOL E 203 mARG~E 150 83.94 -0.79 48.79 82.99 -0.70 49.11 84.83 -0.75 46.52 86.01 -0.81 46.19 84.33 -1.64 47.67 83.16 -2.53 47.21 2 0 10.04-999 ?-999 ?-999 ? O2 GOL E 203 mGLU~E 151 83.95 0.08 45.97 83.04 0.04 46.38 85.59 1.77 45.06 86.43 1.80 44.17 84.29 0.99 44.85 83.13 1.96 44.55 2 0 10.49-999 ?-999 ?-999 ? O1 GOL E 203 mGLN~E 152 85.78 2.36 46.25 85.04 2.20 46.90 88.16 2.34 47.11 89.18 2.91 47.47 86.99 3.16 46.56 86.66 4.32 47.51 2 0 7.07-999 ?-999 ?-999 ? O1 GOL E 203 mASP.E 153 88.01 1.02 47.20 87.09 0.73 46.92 89.64 0.45 49.04 90.83 0.25 49.32 89.07 0.10 47.66 90.21 0.04 46.61 2 0 5.65-999 ?-999 ?-999 ? O1 GOL E 203 mASN.E 154 88.77 0.96 49.90 87.84 1.00 49.53 89.07 0.21 52.24 88.05 -0.50 52.33 89.11 1.41 51.24 88.12 2.53 51.63 2 0 -3.59-999 ?-999 ?-999 ? O2 GOL E 203s mGLY.E 155 90.16 0.01 53.00 90.88 0.68 52.83 89.75 -0.80 55.40 90.13 -1.45 56.37 90.27 -1.10 53.99-999.99-999.99-999.99 1 0 -3.65-999 ?-999 ?-999 ? O2 GOL E 203s mLEU.E 156 88.86 0.18 55.51 88.64 0.59 54.62 87.20 -0.35 57.28 86.58 -1.05 56.50 88.26 0.62 56.76 87.69 2.03 56.51 3 0 5.86-999 ?-999 ?-999 ? O2 GOL E 203 mARG.E 157 87.01 -0.37 58.59 87.65 0.21 59.10 85.15 -0.25 60.14 85.68 0.70 60.72 85.96 -1.17 59.22 86.54 -2.27 60.10 2 0 6.48-999 ?-999 ?-999 ? CL CL E 202 mTYR.E 158 83.86 -0.55 60.27 83.55 -1.30 59.69 82.21 -0.86 61.97 82.30 -2.05 61.70 82.99 0.18 61.18 82.06 1.17 60.46 3 0 8.47-999 ?-999 ?-999 ? CL CL E 202 mILE^E 159 81.44 -0.40 62.95 81.45 0.60 63.05 79.25 -1.23 63.35 78.70 -0.17 63.18 80.68 -1.29 63.79 80.80 -0.87 65.25 3 0 10.94-999 ?-999 ?-999 ? CL CL E 202 mALA^E 160 78.64 -2.40 63.20 79.22 -3.18 63.43 76.49 -3.45 63.69 77.05 -4.37 64.26 77.27 -2.54 62.75 77.26 -3.12 61.35 2 0 14.44-999 ?-999 ?-999 ? CL CL E 202 mALA.E 161 75.20 -3.19 63.84 74.88 -2.39 63.34 73.59 -4.93 63.71 73.12 -4.47 62.67 74.34 -4.01 64.67 73.36 -3.13 65.44 2 0 17.78-999 ?-999 ?-999 ? CL CL E 202 mALA.E 162 73.48 -6.21 64.05 73.94 -6.44 64.92 71.25 -7.01 63.33 70.76 -6.35 64.24 72.76 -7.19 63.21 73.14 -8.64 63.59 2 0 20.18-999 ?-999 ?-999 ? CL CL E 202 mVAL.E 163 70.51 -7.60 62.41 71.03 -8.09 61.71 68.52 -8.51 63.49 69.06 -9.60 63.65 69.05 -7.53 62.44 68.43 -7.86 61.06 3 0 18.73-999 ?-999 ?-999 ? O1 GOL G 203 mPRO.E 164 67.49 -8.10 64.25 67.16 -7.17 64.15 66.35 -10.27 64.43 65.92 -10.15 63.30 66.94 -9.09 65.16 65.86 -8.31 65.91 3 0 16.07-999 ?-999 ?-999 ? O1 GOL G 203 mTHR^E 165 66.37 -11.42 65.10 66.79 -11.36 66.01 65.34 -13.45 65.75 65.37 -12.94 66.87 65.85 -12.66 64.56 66.97 -13.45 63.85 2 0 17.24-999 ?-999 ?-999 ? O1 GOL G 203 mTYR^E 166 64.87 -14.67 65.52 64.84 -14.95 64.56 65.63 -16.01 67.38 66.64 -16.33 66.78 64.43 -15.50 66.61 63.63 -16.68 66.11 3 0 17.25-999 ?-999 ?-999 ? O1 GOL G 203 mALA.E 167 65.50 -16.09 68.70 64.60 -15.83 69.05 67.03 -17.94 69.24 66.20 -18.80 68.98 66.60 -16.52 69.55 66.22 -16.40 71.01 2 0 18.51-999 ?-999 ?-999 ? O1 GOL G 203 mALA.E 168 68.34 -18.18 69.26 68.89 -17.36 69.43 68.58 -20.35 70.29 67.98 -21.43 70.20 68.90 -19.51 69.05 70.43 -19.42 68.85 2 0 22.30-999 ?-999 ?-999 ? O1 GOL G 203 mLYS.F 12 65.13 29.54 67.83 64.20 29.46 67.46 67.02 28.23 68.72 66.34 27.45 69.39 66.51 29.65 68.39 66.50 30.56 69.63 2 0 18.68-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU.F 13 68.22 27.91 68.24 68.68 28.64 67.73 69.32 26.37 69.84 69.73 27.32 70.53 68.80 26.58 68.43 69.98 26.35 67.48 3 0 17.98-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU^F 14 69.34 25.11 70.24 68.93 24.48 69.57 71.34 24.28 71.23 71.62 23.19 70.73 69.88 24.66 71.50 69.07 23.46 72.00 3 0 20.71-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR^F 15 72.25 25.19 71.54 71.88 26.03 71.95 74.49 25.30 72.56 74.06 26.09 73.39 73.67 24.99 71.30 74.14 25.88 70.12 2 0 19.36-999 ?-999 ?-999 ? O3 SO4 E 201 mVAL^F 16 75.66 24.67 72.68 75.84 24.01 71.95 78.02 25.05 73.23 78.50 24.15 72.50 76.59 24.89 73.79 76.59 23.71 74.76 3 0 21.41-999 ?-999 ?-999 ? O3 SO4 E 201 mASP^F 17 78.68 26.17 73.54 78.16 26.81 74.10 81.02 26.08 74.23 81.11 26.82 75.22 80.05 26.42 73.09 80.19 27.88 72.68 2 0 20.50-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.F 18 81.78 24.99 74.08 81.70 24.54 73.19 83.91 25.40 75.36 84.63 25.25 76.37 82.65 24.53 75.16 83.00 23.05 75.01 2 0 23.41-999 ?-999 ?-999 ? O3 SO4 E 201 mTHR.F 19 84.17 26.31 74.42 83.56 26.29 73.63 84.80 28.51 75.30 85.63 29.28 75.76 85.26 27.24 74.57 85.86 27.69 73.21 2 0 23.00-999 ?-999 ?-999 ? O3 SO4 E 201 mALA.F 20 83.49 28.75 75.41 82.91 28.01 75.06 83.01 30.09 77.53 82.77 31.17 78.09 82.98 30.00 76.01 81.57 30.30 75.52 2 0 23.42-999 ?-999 ?-999 ? O3 SO4 E 201 mHIS.F 21 83.26 28.97 78.20 83.36 28.17 77.62 84.39 27.86 79.99 84.68 27.00 79.16 83.38 28.93 79.65 82.07 28.55 80.31 3 0 27.12-999 ?-999 ?-999 ? O3 SO4 E 201 mPRO.F 22 84.95 27.91 81.20 84.72 28.67 81.80 85.11 25.55 81.91 83.90 25.57 82.25 85.87 26.83 81.54 86.62 27.37 82.75 3 0 26.29-999 ?-999 ?-999 ? O3 SO4 F 201 mPHE.F 23 85.82 24.43 81.85 86.76 24.54 81.52 85.01 23.15 83.73 85.64 23.90 84.48 85.26 23.16 82.23 86.22 22.03 81.87 3 0 23.74-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU.F 24 84.06 22.32 84.15 83.55 21.86 83.41 84.99 21.26 86.05 85.33 20.25 85.44 83.80 22.10 85.56 82.43 21.44 85.78 3 0 24.03-999 ?-999 ?-999 ? O3 SO4 F 201 mLYS.F 25 85.64 21.71 87.11 85.22 22.51 87.53 86.58 20.01 88.63 85.77 20.22 89.51 86.85 21.07 87.59 87.78 22.11 88.24 2 0 21.47-999 ?-999 ?-999 ? O3 SO4 F 201 mALA~F 26 87.31 18.90 88.52 87.90 18.87 87.71 85.84 17.35 89.80 85.36 17.49 90.93 87.26 17.82 89.49 87.97 18.23 90.78 2 0 19.42-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU~F 27 85.18 16.79 88.80 85.70 16.73 87.94 83.74 15.33 90.13 84.58 14.43 90.25 83.82 16.30 88.97 83.34 15.57 87.72 3 0 21.01-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY~F 28 82.73 15.52 90.98 82.13 16.29 90.76 83.79 14.48 92.96 84.06 13.39 93.42 82.54 14.66 92.13-999.99-999.99-999.99 1 0 22.32-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY~F 29 84.58 15.55 93.12 84.26 16.37 92.65 87.01 14.81 93.28 88.10 14.86 93.83 85.81 15.49 93.92-999.99-999.99-999.99 1 0 20.94-999 ?-999 ?-999 ? O3 SO4 F 201 mHIS~F 30 86.84 14.21 92.10 85.91 14.30 91.74 88.89 14.43 90.67 88.66 14.78 89.51 87.92 13.50 91.42 87.35 12.47 90.44 3 0 17.24-999 ?-999 ?-999 ? O3 SO4 F 201 mGLU.F 31 89.96 14.78 91.35 89.99 14.40 92.28 91.53 15.01 89.54 91.76 13.81 89.49 91.01 15.64 90.82 92.13 15.74 91.87 2 0 16.02-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY.F 32 91.68 15.82 88.49 91.44 16.78 88.68 91.06 15.10 86.16 91.36 14.97 84.99 92.14 15.35 87.19-999.99-999.99-999.99 1 0 13.78-999 ?-999 ?-999 ? O3 SO4 F 201 mTHR^F 33 89.80 15.01 86.60 89.71 15.10 87.59 87.82 16.08 85.57 87.19 16.52 86.53 88.67 14.80 85.69 87.78 13.64 86.20 2 0 15.61-999 ?-999 ?-999 ? O3 SO4 F 201 mASP^F 34 87.80 16.67 84.38 88.32 16.18 83.68 86.02 17.72 83.08 86.26 17.04 82.10 87.09 17.92 84.13 88.08 19.00 83.67 2 0 18.69-999 ?-999 ?-999 ? O3 SO4 F 201 mILE^F 35 84.85 18.32 83.27 84.81 18.93 84.06 83.08 19.33 81.89 83.07 20.35 82.55 83.75 18.08 82.38 82.61 17.34 83.10 3 0 21.40-999 ?-999 ?-999 ? O3 SO4 F 201 mPHE^F 36 82.49 19.23 80.72 82.66 18.37 80.24 80.42 19.56 79.75 80.46 18.79 78.79 81.67 20.30 80.20 82.31 21.05 79.04 3 0 24.59-999 ?-999 ?-999 ? O3 SO4 F 201 mPRO^F 37 79.32 19.75 80.47 79.39 20.37 81.25 77.52 19.66 78.81 77.62 20.86 78.58 78.11 19.07 80.07 77.18 19.32 81.25 3 0 26.83-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU^F 38 76.90 18.80 78.01 76.93 17.86 78.34 74.78 18.86 76.87 73.94 19.76 76.73 76.25 19.19 76.77 76.86 18.47 75.56 3 0 26.31-999 ?-999 ?-999 ? O3 SO4 E 201 mPHE^F 39 74.48 17.58 77.12 75.27 16.99 77.28 72.92 16.12 78.30 73.68 15.16 78.41 73.12 17.10 77.17 72.79 16.39 75.85 3 0 24.66-999 ?-999 ?-999 ? O3 GOL G 203 mMETF 40 71.90 16.32 79.13 71.35 17.13 78.94 70.19 15.06 80.32 69.38 15.97 80.38 71.66 15.37 80.22 72.16 15.92 81.54 2 0 22.95-999 ?-999 ?-999 ? O1 GOL G 205 mASP^F 41 69.88 13.77 80.35 70.66 13.15 80.31 68.46 12.20 81.47 68.63 11.02 81.15 68.51 13.31 80.43 68.09 12.82 79.05 2 0 19.54-999 ?-999 ?-999 ? O3 GOL G 203 mPRO.F 42 68.23 12.57 82.73 68.13 13.56 82.87 66.96 10.64 83.72 66.97 9.62 84.40 68.13 11.60 83.82 67.90 12.47 85.06 3 0 16.94-999 ?-999 ?-999 ? O1 GOL G 205 mTYR.F 43 65.96 10.95 82.90 66.11 11.76 82.33 64.89 9.05 81.86 64.42 7.96 82.09 64.76 10.16 82.87 63.55 11.08 82.73 3 0 14.58-999 ?-999 ?-999 ? O1 GOL G 205 mASN.F 44 65.58 9.32 80.75 65.83 10.28 80.66 67.29 7.67 80.09 67.68 6.66 79.52 65.90 8.27 79.78 65.85 8.81 78.35 2 0 14.24-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.F 45 68.04 8.28 81.00 67.62 9.10 81.40 70.35 7.95 80.23 70.87 6.97 79.74 69.36 7.80 81.38-999.99-999.99-999.99 1 0 15.50-999 ?-999 ?-999 ? O2 GOL G 205 mLEU^F 46 70.59 9.18 79.81 70.12 9.89 80.34 72.18 10.78 78.90 71.58 11.79 79.30 71.45 9.45 78.68 70.58 9.56 77.42 3 0 18.83-999 ?-999 ?-999 ? O3 GOL G 203 mMETF 47 73.47 10.80 78.66 73.88 9.92 78.40 75.24 12.13 77.71 75.76 11.11 77.27 74.19 12.05 78.79 74.82 12.21 80.18 2 0 22.39-999 ?-999 ?-999 ? O2 GOL G 205 mVAL^F 48 75.49 13.34 77.24 74.92 14.06 77.63 77.39 14.64 76.80 76.94 15.77 76.96 76.51 13.57 76.23 75.96 14.08 74.93 3 0 24.13-999 ?-999 ?-999 ? CL CL E 202 mMETF 49 78.64 14.31 77.10 78.90 13.38 76.83 80.86 15.34 77.07 81.23 14.46 76.31 79.53 15.23 77.76 79.86 14.65 79.14 2 0 24.04-999 ?-999 ?-999 ? O2 SO4 F 201 mARG^F 50 81.58 16.43 77.35 81.07 17.16 77.81 83.82 16.45 78.28 83.47 17.04 79.30 82.99 16.55 77.01 83.36 17.80 76.19 2 0 22.02-999 ?-999 ?-999 ? O2 SO4 F 201 mALA^F 51 84.89 15.66 78.21 85.05 15.24 77.31 87.21 15.73 78.98 87.65 15.44 77.86 85.76 15.45 79.35 85.61 14.03 79.88 2 0 18.68-999 ?-999 ?-999 ? O3 SO4 F 201 mSER^F 52 87.94 16.30 79.94 87.41 16.48 80.78 90.10 16.03 81.00 89.94 16.46 82.14 89.35 16.65 79.82 89.52 18.15 79.83 2 0 16.58-999 ?-999 ?-999 ? O3 SO4 F 201 mPHE^F 53 90.91 15.01 80.71 91.01 14.82 79.73 93.05 14.57 81.81 93.71 14.69 80.78 91.60 14.25 81.75 91.48 12.76 81.48 3 0 13.00-999 ?-999 ?-999 ? O3 SO4 F 201 mALA.F 54 93.57 14.66 83.03 92.91 14.55 83.76 95.77 13.60 83.02 95.18 12.53 82.97 95.00 14.90 83.24 95.22 15.41 84.65 2 0 11.23-999 ?-999 ?-999 ? O3 SO4 F 201 mPRO.F 55 97.10 13.70 82.88 97.47 14.63 82.84 97.94 11.69 84.10 97.63 12.22 85.17 97.92 12.49 82.79 99.33 13.04 82.55 3 0 7.77-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY.F 56 98.30 10.41 84.00 98.42 10.11 83.06 97.29 9.21 86.01 97.44 8.96 87.21 98.49 9.55 85.16-999.99-999.99-999.99 1 0 5.09-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU^F 57 96.10 9.17 85.42 96.11 9.38 84.45 94.59 7.36 86.06 94.99 6.70 85.11 94.92 8.84 86.18 93.71 9.65 85.71 3 0 7.42-999 ?-999 ?-999 ? O3 SO4 F 201 mTHR^F 58 93.88 6.86 87.07 93.75 7.52 87.82 92.04 5.61 87.88 92.05 5.69 89.10 93.35 5.50 87.10 94.31 4.46 87.74 2 0 8.37-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU.F 59 90.93 5.66 87.16 91.07 5.59 86.17 89.14 4.48 88.37 89.78 3.44 88.18 89.63 5.81 87.79 88.64 6.40 86.76 3 0 12.07-999 ?-999 ?-999 ? O3 SO4 F 201 mPRO.F 60 88.02 4.49 89.12 87.59 5.38 89.25 86.89 2.27 88.68 86.51 2.68 87.58 87.53 3.22 89.69 86.45 3.67 90.70 3 0 14.90-999 ?-999 ?-999 ? O3 SO4 F 201 mLEU.F 61 86.80 1.00 89.07 87.20 0.81 89.96 84.68 0.29 88.20 84.03 0.37 89.25 86.17 -0.03 88.24 86.40 -1.43 88.83 3 0 15.98-999 ?-999 ?-999 ? O2 SO4 F 201 mHIS^F 62 84.15 0.54 87.00 84.80 0.50 86.25 82.04 -0.18 85.96 82.38 -0.30 84.77 82.73 0.84 86.85 82.49 2.22 86.22 3 0 18.50-999 ?-999 ?-999 ? O2 SO4 F 201 mPHE^F 63 81.07 -0.90 86.52 80.98 -0.80 87.51 79.26 -0.75 85.17 78.67 0.01 85.94 80.23 -1.76 85.72 79.50 -2.77 86.59 3 0 20.45-999 ?-999 ?-999 ? O2 GOL G 205 mHIS^F 64 79.15 -0.68 83.84 79.73 -1.32 83.34 77.10 -0.57 82.60 77.32 -1.57 81.92 78.24 0.27 83.20 78.99 1.16 82.18 3 0 19.03-999 ?-999 ?-999 ? O2 GOL G 205 mTHR.F 65 75.86 -0.18 82.92 75.82 0.67 83.45 74.30 -0.72 81.05 73.80 -1.63 80.42 74.69 -0.94 82.50 73.48 -0.64 83.41 2 0 15.57-999 ?-999 ?-999 ? O2 GOL G 205 mGLY.F 66 74.55 0.48 80.51 75.01 1.11 81.13 75.34 1.01 78.20 76.50 0.87 78.61 74.16 0.80 79.14-999.99-999.99-999.99 1 0 16.65-999 ?-999 ?-999 ? O2 GOL G 205 mTHR.F 67 75.04 1.38 76.96 74.06 1.53 76.79 76.87 2.80 76.10 76.36 3.81 76.60 76.07 1.53 75.94 75.48 1.51 74.53 2 0 20.00-999 ?-999 ?-999 ? O2 GOL G 205 mVAL^F 68 78.12 2.75 75.67 78.41 1.84 75.36 79.53 4.17 74.26 80.00 3.24 73.61 78.99 3.93 75.66 80.19 3.76 76.58 3 0 18.48-999 ?-999 ?-999 ? CL CL E 202 mHIS^F 69 79.41 5.40 73.77 78.90 6.01 74.39 80.99 6.88 72.83 80.67 7.91 73.37 79.95 5.83 72.48 78.88 6.43 71.57 3 0 16.14-999 ?-999 ?-999 ? CL CL E 202 mMETF 70 82.24 6.60 72.53 82.34 5.77 71.99 84.23 7.81 71.77 84.63 6.93 71.00 83.34 7.44 72.95 84.15 6.61 73.92 2 0 14.96-999 ?-999 ?-999 ? CL CL E 202 mTYR^F 71 84.55 9.09 71.64 84.13 9.69 72.32 86.55 10.34 71.22 86.28 11.26 72.00 85.42 9.55 70.57 84.66 10.40 69.56 3 0 13.54-999 ?-999 ?-999 ? CL CL E 202 mTHR^F 72 87.79 9.96 70.92 87.83 9.19 70.29 89.45 11.74 70.57 89.85 11.47 69.43 88.97 10.63 71.50 90.13 9.64 71.70 2 0 13.80-999 ?-999 ?-999 ? CL CL E 202 mILE^F 73 89.40 12.97 71.05 89.08 13.05 71.99 91.29 14.27 70.23 91.90 14.42 69.18 89.79 14.11 70.21 89.14 15.42 70.66 3 0 15.73-999 ?-999 ?-999 ? CL CL E 202 mSER^F 74 91.87 14.25 71.42 91.24 14.16 72.19 93.76 13.54 72.77 92.93 13.03 73.56 93.31 14.37 71.58 93.72 15.82 71.81 2 0 16.29-999 ?-999 ?-999 ? O2 SO4 F 201 mGLY.F 75 95.07 13.40 72.89 95.60 13.82 72.16 95.70 11.19 73.87 95.80 10.66 72.76 95.67 12.69 74.01-999.99-999.99-999.99 1 0 12.70-999 ?-999 ?-999 ? O4 SO4 F 201 mCYH^F 76 95.59 10.50 75.01 95.41 11.05 75.82 95.20 8.43 76.30 95.43 8.93 77.40 95.74 9.06 75.03 97.22 8.74 74.91 2 0 9.73-999 ?-999 ?-999 ? O2 SO4 F 201 mTRP^F 77 94.48 7.32 76.15 94.34 7.05 75.20 93.66 5.15 76.92 93.61 4.81 75.73 93.95 6.59 77.29 92.69 7.26 77.83 3 0 8.28-999 ?-999 ?-999 ? O2 SO4 F 201 mTYR^F 78 93.47 4.31 77.93 93.57 4.73 78.83 92.38 2.33 78.93 92.41 2.91 80.02 93.14 2.90 77.73 94.42 2.09 77.53 3 0 -8.30-999 ?-999 ?-999 ? O2 SO4 F 201s mTYR^F 79 91.70 1.20 78.71 91.69 0.92 77.75 92.00 -0.60 80.30 92.68 -1.25 79.51 91.04 0.46 79.78 89.78 -0.25 79.30 3 0 10.05-999 ?-999 ?-999 ? O2 SO4 F 201 mTHR.F 80 92.04 -0.79 81.62 91.40 -0.21 82.12 92.89 -3.16 81.61 93.91 -3.83 81.44 92.94 -1.77 82.25 92.61 -1.93 83.75 2 0 9.24-999 ?-999 ?-999 ? O2 SO4 F 201 mGLU.F 81 91.68 -3.55 81.22 90.98 -2.86 81.37 91.81 -5.01 79.15 91.67 -6.10 78.60 91.40 -4.87 80.64 89.90 -5.20 80.78 2 0 12.49-999 ?-999 ?-999 ? O2 SO4 F 201 mTYR.F 82 92.26 -3.92 78.52 92.28 -3.11 79.10 93.81 -2.89 76.93 93.69 -1.95 76.16 92.68 -3.90 77.11 91.53 -3.49 76.20 3 0 11.83-999 ?-999 ?-999 ? O2 SO4 F 201 mPRO.F 83 94.93 -3.11 77.62 94.95 -3.95 78.16 96.66 -2.01 76.13 97.23 -0.96 75.81 96.03 -2.14 77.53 97.06 -2.69 78.52 3 0 8.51-999 ?-999 ?-999 ? O2 SO4 F 201 mGLY.F 84 96.54 -3.05 75.30 96.05 -3.83 75.69 96.28 -2.21 72.94 96.76 -1.96 71.85 97.08 -3.03 73.95-999.99-999.99-999.99 1 0 10.94-999 ?-999 ?-999 ? O2 SO4 F 201 mGLN.F 85 95.06 -1.80 73.30 94.79 -2.08 74.23 94.08 0.39 72.97 93.02 0.76 73.46 94.22 -1.02 72.41 92.84 -1.67 72.27 2 0 10.57-999 ?-999 ?-999 ? CL CL E 202 mLYS.F 86 95.16 1.17 72.92 95.97 0.73 72.51 94.29 3.44 72.51 94.32 3.26 71.30 95.13 2.54 73.44 96.56 3.10 73.63 2 0 9.95-999 ?-999 ?-999 ? O2 SO4 F 201 mGLN^F 87 93.55 4.38 73.08 93.63 4.41 74.08 93.36 6.63 72.15 93.62 7.29 73.14 92.69 5.28 72.30 91.36 5.47 73.00 2 0 11.08-999 ?-999 ?-999 ? CL CL E 202 mTHR^F 88 93.63 7.03 70.91 93.33 6.39 70.20 93.46 9.14 69.68 92.33 8.76 69.37 94.30 8.29 70.62 95.70 8.04 70.08 2 0 11.69-999 ?-999 ?-999 ? CL CL E 202 mALA.F 89 93.97 10.30 69.25 94.89 10.49 69.59 92.52 10.43 67.24 93.10 9.53 66.63 93.21 11.19 68.37 94.10 12.25 67.79 2 0 12.34-999 ?-999 ?-999 ? CL CL E 202 mGLY.F 90 91.26 10.78 67.00 90.90 11.49 67.61 89.93 8.78 66.24 89.30 8.17 65.37 90.49 10.16 65.93-999.99-999.99-999.99 1 0 10.28-999 ?-999 ?-999 ? CL CL E 202 mCYH^F 91 90.13 8.29 67.46 90.63 8.88 68.09 88.22 6.97 68.32 87.83 7.87 69.08 89.63 6.96 67.79 90.53 6.26 68.80 2 0 8.56-999 ?-999 ?-999 ? CL CL E 202 mTYR^F 92 87.47 5.97 67.90 87.91 5.38 67.22 86.09 4.41 69.07 86.81 3.47 68.68 86.12 5.76 68.37 85.12 5.78 67.22 3 0 9.52-999 ?-999 ?-999 ? CL CL E 202 mLEU^F 93 85.26 4.33 70.10 84.79 5.19 70.32 83.58 2.92 71.07 82.89 3.89 71.35 85.05 3.10 70.82 85.78 3.14 72.17 3 0 10.86-999 ?-999 ?-999 ? CL CL E 202 mTYR^F 94 83.12 1.68 70.95 83.81 1.04 70.62 81.87 0.20 72.35 82.59 -0.77 72.16 81.75 1.28 71.27 81.00 0.69 70.05 3 0 13.13-999 ?-999 ?-999 ? CL CL E 202 mGLU^F 95 81.18 0.40 73.47 80.73 1.29 73.52 79.66 -0.94 74.71 78.88 -0.03 74.96 81.12 -0.63 74.52 81.61 -0.10 75.85 2 0 15.95-999 ?-999 ?-999 ? CL CL E 202 mPRO.F 96 79.27 -2.20 74.58 79.96 -2.87 74.30 77.55 -2.50 76.35 78.46 -2.47 77.20 77.86 -2.50 74.86 77.69 -3.90 74.29 3 0 18.65-999 ?-999 ?-999 ? CL CL E 202 mGLY.F 97 76.26 -2.54 76.67 75.64 -2.55 75.88 76.24 -3.87 78.71 76.34 -4.88 78.02 75.83 -2.57 78.06-999.99-999.99-999.99 1 0 18.14-999 ?-999 ?-999 ? O2 GOL G 205 mGLY.F 98 76.50 -3.85 80.01 76.46 -2.93 80.41 78.29 -5.36 81.08 78.57 -6.26 81.88 76.83 -5.06 80.78-999.99-999.99-999.99 1 0 18.05-999 ?-999 ?-999 ? O2 GOL G 205 mSER.F 99 79.23 -4.65 80.46 78.88 -3.97 79.81 81.10 -4.14 81.99 80.35 -3.33 82.54 80.66 -4.89 80.72 81.51 -4.44 79.52 2 0 21.51-999 ?-999 ?-999 ? O2 SO4 F 201 mILE^F 100 82.31 -4.45 82.43 82.74 -5.20 81.93 84.31 -3.27 83.02 85.07 -4.07 82.47 82.95 -3.75 83.55 83.08 -4.65 84.81 3 0 19.00-999 ?-999 ?-999 ? O2 SO4 F 201 mHIS.F 101 84.62 -1.99 83.17 83.92 -1.45 83.64 86.50 -0.45 83.65 85.86 -0.05 84.63 85.88 -1.45 82.66 85.68 -0.80 81.29 3 0 15.36-999 ?-999 ?-999 ? O2 SO4 F 201 mGLN.F 102 87.74 -0.05 83.38 88.10 -0.46 82.54 89.39 1.81 83.38 90.35 1.35 82.78 88.49 0.90 84.22 89.36 0.17 85.22 2 0 12.39-999 ?-999 ?-999 ? O2 SO4 F 201 mPHE^F 103 89.10 3.11 83.43 88.36 3.31 84.07 91.15 4.52 83.21 91.32 4.59 84.42 89.78 4.14 82.64 88.83 5.37 82.61 3 0 10.55-999 ?-999 ?-999 ? O2 SO4 F 201 mASN^F 104 92.12 4.74 82.31 91.81 4.61 81.37 94.07 6.12 81.64 93.88 5.94 80.43 93.49 5.15 82.67 94.49 3.96 82.69 2 0 6.98-999 ?-999 ?-999 ? O2 SO4 F 201 mTHR^F 105 94.79 7.14 82.10 94.77 7.23 83.10 96.98 7.79 81.62 97.31 7.95 82.79 95.54 8.03 81.21 95.24 9.52 81.40 2 0 6.38-999 ?-999 ?-999 ? O2 SO4 F 201 mPRO.F 106 97.83 7.36 80.68 97.45 7.24 79.76 99.96 8.31 81.71 99.67 9.47 81.40 99.25 7.12 81.04 99.91 6.79 79.71 3 0 -3.48-999 ?-999 ?-999 ? O3 SO4 F 201s mARG.F 107 100.85 7.99 82.65 100.92 7.01 82.81 102.58 9.83 82.51 102.92 10.97 82.85 101.65 8.99 83.40 102.49 8.31 84.51 2 0 -3.69-999 ?-999 ?-999 ? O3 SO4 F 201s mASP.F 108 103.00 9.26 81.39 102.66 8.32 81.26 103.13 10.73 79.35 103.76 11.19 78.41 103.88 9.94 80.45 104.90 8.95 79.84 2 0 -5.23-999 ?-999 ?-999 ? O4 SO4 F 201s mASN.F 109 101.80 10.86 79.45 101.39 10.37 80.22 101.55 13.11 78.55 101.70 13.65 79.65 101.03 11.68 78.49 99.53 11.69 78.79 2 0 7.44-999 ?-999 ?-999 ? O4 SO4 F 201 mGLU.F 110 101.83 13.71 77.39 101.64 13.15 76.59 101.39 16.11 77.91 101.81 17.10 78.49 102.37 15.07 77.33 102.76 15.44 75.88 2 0 10.89-999 ?-999 ?-999 ? O4 SO4 F 201 mGLY.F 111 100.09 15.88 77.77 99.86 15.03 77.29 97.72 16.23 78.53 97.58 15.09 78.97 99.10 16.82 78.28-999.99-999.99-999.99 1 0 12.65-999 ?-999 ?-999 ? O4 SO4 F 201 mGLN.F 112 96.69 17.03 78.25 96.95 17.92 77.89 94.83 15.64 77.42 95.28 15.67 76.28 95.31 16.61 78.48 94.38 17.83 78.51 2 0 13.54-999 ?-999 ?-999 ? O3 SO4 F 201 mTHR^F 113 93.95 14.74 77.82 93.75 14.78 78.80 91.89 14.29 76.84 91.21 14.36 77.86 93.32 13.79 76.92 93.44 12.34 77.45 2 0 13.12-999 ?-999 ?-999 ? O2 SO4 F 201 mGLU^F 114 91.47 14.68 75.64 92.15 14.56 74.92 89.22 14.22 74.72 89.62 13.61 73.72 90.13 15.24 75.41 90.24 16.48 74.53 2 0 16.58-999 ?-999 ?-999 ? O2 SO4 F 201 mVAL^F 115 88.02 14.03 75.24 87.84 14.57 76.06 85.68 13.71 74.67 85.40 14.65 75.40 87.07 13.12 74.65 86.97 11.78 75.42 3 0 17.69-999 ?-999 ?-999 ? O2 SO4 F 201 mILE^F 116 84.82 13.12 73.84 85.23 12.44 73.23 82.76 12.08 73.79 83.21 11.19 73.06 83.42 13.44 73.83 83.00 14.33 72.65 3 0 18.99-999 ?-999 ?-999 ? CL CL E 202 mPHE^F 117 81.72 11.90 74.60 81.43 12.71 75.11 79.60 10.73 74.99 79.13 11.76 75.46 81.07 10.62 74.69 81.74 9.74 75.78 3 0 18.95-999 ?-999 ?-999 ? CL CL E 202 mMETF 118 78.90 9.64 74.70 79.42 8.93 74.23 77.40 8.27 75.90 77.77 7.19 75.47 77.51 9.50 75.03 76.65 9.33 73.80 2 0 20.79-999 ?-999 ?-999 ? CL CL E 202 mLEU^F 119 76.93 8.44 77.13 76.68 9.38 77.35 75.30 7.10 78.30 74.58 8.04 78.61 76.78 7.33 78.04 77.48 7.65 79.36 3 0 21.73-999 ?-999 ?-999 ? O2 GOL G 205 mSER^F 120 74.84 5.86 78.16 75.51 5.21 77.80 73.51 4.67 79.74 74.48 3.96 79.99 73.47 5.51 78.49 72.79 4.74 77.39 2 0 18.12-999 ?-999 ?-999 ? O2 GOL G 205 mGLY.F 121 72.46 4.76 80.52 71.76 5.41 80.21 73.11 4.59 82.86 73.13 5.81 83.00 72.34 3.97 81.73-999.99-999.99-999.99 1 0 15.24-999 ?-999 ?-999 ? O2 GOL G 205 mCYH.F 122 73.72 3.75 83.68 73.66 2.78 83.43 75.69 3.40 85.13 75.93 2.38 84.50 74.43 4.23 84.84 73.47 4.19 86.04 2 0 16.48-999 ?-999 ?-999 ? O2 GOL G 205 mASN^F 123 76.47 3.88 86.10 76.14 4.74 86.49 77.47 2.67 87.93 77.11 3.43 88.84 77.69 3.22 86.55 78.86 4.21 86.66 2 0 18.98-999 ?-999 ?-999 ? O2 GOL G 205 mVAL^F 124 77.70 1.37 88.08 77.94 0.88 87.24 79.02 0.59 89.85 79.83 -0.03 89.17 77.60 0.74 89.38 76.95 -0.61 89.29 3 0 18.39-999 ?-999 ?-999 ? O2 GOL G 205 mASN^F 125 79.32 1.17 91.01 78.54 1.59 91.48 80.95 0.01 92.46 80.14 -0.29 93.33 80.69 1.18 91.53 80.98 2.53 92.19 2 0 21.68-999 ?-999 ?-999 ? O1 GOL G 205 mPHE^F 126 82.10 -0.66 92.26 82.66 -0.27 91.53 83.93 -1.82 93.50 84.73 -0.99 93.07 82.49 -1.84 93.03 82.39 -3.08 92.16 3 0 21.78-999 ?-999 ?-999 ? O2 SO4 F 201 mTHR.F 127 84.23 -2.77 94.39 83.44 -3.30 94.68 86.08 -4.29 94.16 85.27 -5.05 93.63 85.59 -3.03 94.87 85.62 -3.28 96.40 2 0 20.81-999 ?-999 ?-999 ? O2 SO4 F 201 mGLN.F 128 87.40 -4.51 94.17 87.92 -3.78 94.62 87.40 -6.97 94.16 87.23 -7.98 93.46 88.02 -5.71 93.56 89.54 -5.71 93.77 2 0 19.46-999 ?-999 ?-999 ? O2 SO4 F 201 mASP.F 129 87.06 -6.88 95.45 87.32 -6.01 95.86 85.07 -8.36 95.45 84.74 -9.54 95.37 86.36 -7.94 96.19 86.04 -7.42 97.61 2 0 23.20-999 ?-999 ?-999 ? O2 SO4 F 201 mGLY.F 130 84.36 -7.38 94.88 84.77 -6.48 95.00 81.88 -7.28 94.98 80.78 -7.71 94.66 83.11 -7.63 94.16-999.99-999.99-999.99 1 0 24.04-999 ?-999 ?-999 ? O2 SO4 F 201 mTHR.F 131 82.08 -6.49 96.05 83.04 -6.24 96.19 80.54 -4.68 96.43 81.36 -3.86 95.99 81.00 -6.05 96.92 81.45 -5.97 98.40 2 0 23.41-999 ?-999 ?-999 ? O1 GOL G 205 mTYR^F 132 79.24 -4.45 96.51 78.73 -5.19 96.94 78.92 -2.00 96.86 78.85 -2.06 98.08 78.60 -3.22 96.01 77.08 -3.45 95.91 3 0 20.53-999 ?-999 ?-999 ? O1 GOL G 205 mLEU^F 133 79.29 -0.90 96.22 79.33 -1.01 95.23 78.62 1.46 96.64 78.46 2.35 97.46 79.60 0.33 96.92 81.00 0.83 96.52 3 0 21.90-999 ?-999 ?-999 ? O1 GOL G 205 mGLY^F 134 77.99 1.46 95.47 78.17 0.67 94.88 76.83 2.64 93.63 77.15 1.72 92.89 77.10 2.56 95.11-999.99-999.99-999.99 1 0 19.35-999 ?-999 ?-999 ? O1 GOL G 205 mLEU^F 135 76.32 3.80 93.21 76.36 4.53 93.89 75.79 5.41 91.36 75.63 6.34 92.14 75.77 3.98 91.87 74.31 3.58 92.00 3 0 17.70-999 ?-999 ?-999 ? O1 GOL G 205 mSER^F 136 75.97 5.60 90.06 76.13 4.75 89.55 75.15 6.84 88.16 75.53 6.09 87.27 75.94 6.92 89.46 77.35 7.44 89.17 2 0 18.82-999 ?-999 ?-999 ? O1 GOL G 205 mASP~F 137 74.06 7.59 88.09 73.85 8.09 88.93 73.29 9.12 86.43 73.96 9.93 87.08 73.24 7.68 86.88 71.80 7.24 87.15 2 0 17.01-999 ?-999 ?-999 ? O1 GOL G 205 mALA~F 138 72.62 9.45 85.34 72.18 8.68 84.87 72.05 11.79 86.00 72.53 12.92 86.14 72.57 10.83 84.89 71.73 10.94 83.63 2 0 18.82-999 ?-999 ?-999 ? O1 GOL G 205 mGLY~F 139 71.09 11.33 86.80 70.78 10.40 86.58 71.62 12.61 88.90 71.64 13.79 89.31 70.56 12.16 87.90-999.99-999.99-999.99 1 0 18.09-999 ?-999 ?-999 ? O1 GOL G 205 mVAL~F 140 72.49 11.67 89.29 72.32 10.77 88.89 74.64 12.84 89.59 75.10 13.80 90.21 73.59 11.94 90.23 74.25 10.63 90.73 3 0 19.98-999 ?-999 ?-999 ? O1 GOL G 205 mILE~F 141 75.02 12.55 88.35 74.58 11.75 87.94 75.46 14.78 87.41 76.20 15.76 87.49 76.02 13.38 87.67 76.55 12.76 86.33 3 0 22.70-999 ?-999 ?-999 ? O1 GOL G 205 mLYS~F 142 74.16 14.90 87.10 73.67 14.03 87.03 73.57 16.99 88.20 73.79 18.19 88.18 73.55 16.21 86.89 72.13 16.11 86.33 2 0 23.18-999 ?-999 ?-999 ? O1 GOL G 205 mASN~F 143 73.33 16.31 89.32 73.07 15.36 89.20 74.90 17.40 90.86 75.13 18.48 91.37 73.44 16.98 90.62 72.97 16.10 91.80 2 0 22.85-999 ?-999 ?-999 ? CL CL G 202 mTRP~F 144 75.87 16.56 90.49 75.56 15.69 90.10 77.61 18.15 89.85 78.24 19.11 90.36 77.28 16.91 90.68 78.26 15.77 90.33 3 0 25.68-999 ?-999 ?-999 ? CL CL G 202 mVAL~F 145 77.17 18.13 88.59 76.69 17.28 88.34 76.74 20.53 88.15 77.42 21.56 88.14 77.35 19.23 87.65 76.74 18.89 86.29 3 0 27.65-999 ?-999 ?-999 ? O3 SO4 F 201 mASP~F 146 75.49 20.49 88.61 75.09 19.57 88.61 75.43 22.35 90.29 75.53 23.58 90.33 74.79 21.70 89.08 73.30 21.45 89.30 2 0 27.43-999 ?-999 ?-999 ? CL CL G 202 mARG~F 147 75.89 21.55 91.25 75.76 20.57 91.11 77.93 22.65 92.11 78.45 23.53 92.80 76.52 22.13 92.42 76.52 21.20 93.64 2 0 28.31-999 ?-999 ?-999 ? CL CL G 202 mALA~F 148 78.53 22.10 91.05 78.02 21.37 90.62 79.69 23.92 89.88 80.55 24.79 90.00 79.83 22.56 90.59 80.46 21.52 89.68 2 0 28.10-999 ?-999 ?-999 ? O3 SO4 F 201 mILE~F 149 78.59 24.08 89.13 78.02 23.26 89.07 78.13 26.47 89.51 78.64 27.57 89.31 78.27 25.35 88.47 76.98 25.21 87.64 3 0 30.60-999 ?-999 ?-999 ? O3 SO4 F 201 mARG~F 150 77.45 26.17 90.62 77.09 25.23 90.63 78.56 27.41 92.47 78.94 28.55 92.66 77.26 27.14 91.71 76.16 26.68 92.67 2 0 32.64-999 ?-999 ?-999 ? CL CL G 202 mGLU~F 151 79.24 26.33 92.89 78.80 25.47 92.64 81.63 27.06 92.84 82.39 27.85 93.39 80.50 26.42 93.63 80.96 25.03 94.07 2 0 -31.01-999 ?-999 ?-999 ? O3 SO4 F 201s mGLN~F 152 81.74 26.73 91.57 81.06 26.07 91.24 82.31 28.57 90.00 83.04 29.12 89.17 82.79 27.31 90.74 83.35 26.26 89.78 2 0 29.36-999 ?-999 ?-999 ? O3 SO4 F 201 mASP.F 153 81.09 29.01 90.30 80.61 28.47 90.99 80.62 30.20 88.15 80.84 31.21 87.53 80.52 30.19 89.67 81.12 31.44 90.30 2 0 32.71-999 ?-999 ?-999 ? O3 SO4 F 201 mASN.F 154 80.40 29.03 87.57 80.15 28.29 88.19 79.20 29.22 85.51 78.14 28.74 85.95 80.53 28.86 86.14 80.96 27.43 85.85 2 0 31.21-999 ?-999 ?-999 ? O3 SO4 F 201 mGLY.F 155 79.24 30.08 84.51 80.16 30.36 84.23 77.57 29.79 82.68 76.74 30.25 81.91 78.01 30.57 83.89-999.99-999.99-999.99 1 0 30.62-999 ?-999 ?-999 ? O3 SO4 E 201 mLEU.F 156 78.11 28.59 82.51 78.73 28.31 83.25 76.35 27.33 81.41 75.72 27.35 82.46 77.81 27.79 81.35 78.79 26.60 81.24 3 0 28.25-999 ?-999 ?-999 ? O3 SO4 E 201 mARG.F 157 75.84 26.93 80.26 76.45 27.02 79.47 74.62 25.11 79.39 75.51 24.97 78.54 74.51 26.42 80.17 73.58 27.41 79.44 2 0 27.43-999 ?-999 ?-999 ? O3 SO4 E 201 mTYR.F 158 73.76 24.15 79.71 73.11 24.39 80.43 72.34 22.45 78.81 71.46 22.92 79.51 73.78 22.87 79.04 74.54 21.81 79.86 3 0 27.25-999 ?-999 ?-999 ? O3 SO4 E 201 mILE^F 159 72.11 21.56 77.87 72.93 21.20 77.42 70.25 20.08 78.50 70.97 19.10 78.74 70.74 21.17 77.54 70.63 20.67 76.09 3 0 26.35-999 ?-999 ?-999 ? O3 GOL G 203 mALA^F 160 69.04 20.25 79.03 68.59 21.10 78.75 67.04 18.86 79.56 66.25 19.70 79.09 68.47 19.25 79.96 68.52 19.76 81.40 2 0 23.97-999 ?-999 ?-999 ? O3 GOL G 203 mALA.F 161 66.74 17.58 79.73 67.49 17.03 80.10 64.65 16.97 80.70 65.09 16.30 81.61 65.43 17.04 79.40 65.55 15.66 78.78 2 0 20.49-999 ?-999 ?-999 ? O3 GOL G 203 mALA.F 162 63.54 17.69 80.80 63.31 18.24 80.00 61.99 16.34 82.07 61.82 15.67 81.05 62.75 17.66 82.03 61.80 18.83 82.10 2 0 20.78-999 ?-999 ?-999 ? O3 GOL G 203 mVAL.F 163 61.57 15.96 83.26 61.81 16.58 84.01 59.49 14.88 82.73 58.89 15.95 82.75 60.82 14.73 83.43 60.52 14.43 84.93 3 0 17.68-999 ?-999 ?-999 ? O1 GOL G 205 mPRO.F 164 59.03 13.83 82.05 59.67 13.06 81.96 56.64 14.15 82.55 56.91 13.96 83.74 57.68 13.88 81.48 57.50 12.47 80.91 3 0 15.89-999 ?-999 ?-999 ? CL CL H 203 mTHR^F 165 55.48 14.63 82.10 55.44 14.73 81.11 53.04 14.78 82.28 52.99 14.51 81.09 54.36 14.97 82.99 54.41 16.44 83.40 2 0 13.01-999 ?-999 ?-999 ? CL CL H 203 mTYR^F 166 51.94 14.95 83.00 52.09 15.10 83.98 50.60 16.03 81.36 51.07 17.11 81.64 50.65 14.90 82.37 49.52 15.03 83.38 3 0 9.95-999 ?-999 ?-999 ? CL CL H 203 mALA.F 167 50.06 15.76 80.18 49.72 14.82 80.09 48.99 17.86 79.53 47.91 17.58 80.06 49.97 16.75 79.13 49.53 16.11 77.85 2 0 11.77-999 ?-999 ?-999 ? CL CL H 203 mALA.F 168 49.39 19.11 79.29 50.30 19.17 78.89 47.25 20.22 78.85 46.20 20.58 79.39 48.57 20.29 79.60 49.33 21.58 79.24 2 0 13.49-999 ?-999 ?-999 ? CL CL H 203 mLYS.G 12 59.08 -12.95 55.83 59.83 -12.86 55.17 58.16 -12.16 58.06 59.29 -11.77 58.40 57.97 -13.09 56.83 57.79 -14.56 57.27 2 0 19.26-999 ?-999 ?-999 ? O2 SO4 H 202 mLEU.G 13 57.05 -11.81 58.70 56.22 -12.20 58.31 57.59 -11.60 61.12 57.36 -12.79 61.32 57.08 -10.93 59.87 55.68 -10.43 60.20 3 0 15.67-999 ?-999 ?-999 ? O1 GOL G 203 mLEU^G 14 58.24 -10.82 61.98 58.33 -9.87 61.68 57.63 -11.22 64.22 57.29 -10.14 64.70 58.77 -11.31 63.23 60.03 -10.53 63.65 3 0 13.62-999 ?-999 ?-999 ? O1 GOL G 203 mTHR^G 15 57.05 -12.38 64.50 57.52 -13.18 64.14 55.88 -13.53 66.38 56.53 -14.54 66.22 55.82 -12.47 65.27 54.71 -12.78 64.27 2 0 12.33-999 ?-999 ?-999 ? O1 GOL G 203 mVAL^G 16 55.24 -13.26 67.51 54.75 -12.39 67.50 53.89 -14.25 69.29 53.41 -13.25 69.83 55.26 -14.18 68.67 56.24 -13.69 69.78 3 0 11.97-999 ?-999 ?-999 ? O1 GOL G 203 mASP^G 17 53.25 -15.42 69.20 53.78 -16.12 68.71 52.06 -16.13 71.21 52.46 -17.27 71.43 51.90 -15.65 69.76 51.15 -16.70 68.93 2 0 9.99-999 ?-999 ?-999 ? O2 GOL G 204 mTHR.G 18 51.71 -15.29 72.18 51.32 -14.42 71.87 50.90 -16.68 74.09 51.00 -17.07 75.25 51.88 -15.65 73.58 51.85 -14.41 74.50 2 0 6.57-999 ?-999 ?-999 ? O2 GOL G 204 mTHR.G 19 49.96 -17.11 73.26 49.97 -16.67 72.36 49.36 -19.52 73.04 48.74 -20.51 73.38 49.00 -18.16 73.64 47.58 -17.83 73.12 2 0 5.48-999 ?-999 ?-999 ? O2 GOL G 204 mALA.G 20 50.34 -19.59 72.15 50.79 -18.72 71.96 51.59 -21.75 72.38 51.86 -22.88 72.02 50.68 -20.87 71.52 51.31 -20.63 70.16 2 0 8.47-999 ?-999 ?-999 ? O2 GOL G 204 mHIS.G 21 52.07 -21.24 73.49 51.80 -20.30 73.67 52.74 -21.46 75.76 52.34 -20.30 75.93 52.93 -22.00 74.37 54.39 -21.80 73.99 3 0 7.68-999 ?-999 ?-999 ? O2 GOL G 204 mPRO.G 22 53.04 -22.27 76.78 53.38 -23.18 76.54 53.95 -20.80 78.49 55.01 -20.77 77.85 52.85 -21.77 78.13 52.92 -23.04 79.00 3 0 5.92-999 ?-999 ?-999 ? O2 GOL G 204 mPHE.G 23 53.69 -19.98 79.49 52.77 -20.07 79.88 55.87 -19.81 80.62 55.72 -20.97 81.03 54.71 -19.05 79.96 54.10 -18.06 80.95 3 0 -5.78-999 ?-999 ?-999 ? C3 GOL G 204s mLEU.G 24 57.03 -19.16 80.67 57.03 -18.28 80.20 57.86 -19.49 82.85 57.56 -18.39 83.28 58.18 -19.69 81.37 59.45 -18.96 80.94 3 0 9.12-999 ?-999 ?-999 ? C3 GOL G 204 mLYS.G 25 57.90 -20.57 83.62 58.22 -21.40 83.16 58.55 -20.12 86.01 59.69 -20.55 85.92 57.48 -20.53 85.02 56.97 -21.91 85.43 2 0 9.13-999 ?-999 ?-999 ? O3 GOL G 204 mALA~G 26 58.15 -19.30 86.97 57.21 -18.99 86.84 60.30 -18.27 87.76 61.33 -18.91 87.85 58.97 -18.90 88.12 59.19 -20.09 89.06 2 0 11.15-999 ?-999 ?-999 ? O3 GOL G 204 mLEU~G 27 60.27 -17.01 87.35 59.35 -16.62 87.30 62.42 -16.22 88.19 62.01 -15.88 89.31 61.47 -16.28 87.00 61.12 -14.86 86.56 3 0 10.88-999 ?-999 ?-999 ? O3 GOL G 205 mGLY~G 28 63.69 -16.55 87.94 63.85 -16.78 86.98 64.39 -17.44 90.19 64.77 -17.12 91.33 64.73 -16.58 88.97-999.99-999.99-999.99 1 0 12.80-999 ?-999 ?-999 ? O3 GOL G 205 mGLY~G 29 63.66 -18.53 89.97 63.45 -18.71 89.00 62.08 -18.82 91.89 61.70 -19.45 92.88 63.21 -19.39 91.05-999.99-999.99-999.99 1 0 12.71-999 ?-999 ?-999 ? O4 SO4 D 201 mHIS~G 30 61.52 -17.66 91.52 61.94 -17.26 90.70 59.06 -17.53 91.71 58.56 -17.07 90.68 60.40 -17.05 92.26 60.43 -15.52 92.21 3 0 12.57-999 ?-999 ?-999 ? O3 GOL G 205 mGLU.G 31 58.50 -18.50 92.43 59.07 -18.82 93.18 56.17 -17.89 92.12 56.28 -16.93 92.90 57.19 -19.03 92.14 56.87 -20.06 93.21 2 0 11.08-999 ?-999 ?-999 ? O4 SO4 D 201 mGLY.G 32 55.22 -17.95 91.18 55.31 -18.75 90.58 54.42 -15.88 89.99 53.48 -15.22 89.56 54.17 -16.93 91.05-999.99-999.99-999.99 1 0 9.67-999 ?-999 ?-999 ? O3 GOL G 204 mTHR^G 33 55.69 -15.68 89.62 56.36 -16.22 90.14 56.41 -15.61 87.35 57.39 -16.33 87.36 56.07 -14.76 88.56 57.28 -13.90 88.96 2 0 9.08-999 ?-999 ?-999 ? O3 GOL G 205 mASP^G 34 55.56 -15.53 86.32 54.78 -14.93 86.50 55.90 -15.21 83.98 55.27 -14.17 84.05 55.75 -16.25 85.07 54.54 -17.11 84.78 2 0 6.72-999 ?-999 ?-999 ? O3 GOL G 204 mILE^G 35 56.72 -15.50 82.97 57.16 -16.39 83.03 56.91 -15.21 80.50 57.05 -16.43 80.37 56.92 -14.55 81.87 58.24 -13.75 82.01 3 0 7.73-999 ?-999 ?-999 ? O3 GOL G 204 mPHE^G 36 56.70 -14.37 79.48 56.49 -13.44 79.76 57.59 -13.69 77.40 57.16 -12.54 77.34 56.77 -14.79 78.09 55.39 -14.92 77.45 3 0 8.46-999 ?-999 ?-999 ? O2 GOL G 204 mPRO^G 37 58.78 -14.05 76.89 59.04 -15.01 76.98 59.15 -12.74 74.86 58.76 -13.64 74.14 59.62 -13.04 76.26 60.99 -13.71 76.22 3 0 11.64-999 ?-999 ?-999 ? O1 GOL G 203 mLEU^G 38 59.18 -11.47 74.49 59.51 -10.84 75.19 59.98 -10.56 72.37 60.32 -11.12 71.34 58.78 -11.04 73.16 57.74 -9.91 73.25 3 0 9.07-999 ?-999 ?-999 ? O1 GOL G 203 mPHE^G 39 60.63 -9.53 72.88 60.28 -9.22 73.77 62.81 -8.60 73.22 62.50 -7.99 74.24 61.74 -8.91 72.20 61.28 -7.62 71.51 3 0 9.43-999 ?-999 ?-999 ? O1 GOL G 203 mMETG 40 64.05 -9.00 72.95 64.15 -9.46 72.07 66.40 -8.27 73.19 66.90 -8.89 72.25 65.15 -8.77 73.87 65.45 -10.05 74.61 2 0 11.89-999 ?-999 ?-999 ? C3 GOL G 203 mASP^G 41 66.92 -7.15 73.69 66.41 -6.78 74.47 69.04 -6.16 74.28 69.00 -5.03 74.76 68.10 -6.53 73.14 67.72 -5.29 72.34 2 0 13.44-999 ?-999 ?-999 ? C3 GOL G 203 mPRO.G 42 69.89 -7.11 74.69 69.82 -7.99 74.21 71.84 -5.73 75.47 72.29 -5.06 76.40 70.84 -6.86 75.75 71.63 -8.19 75.84 3 0 15.87-999 ?-999 ?-999 ? O2 GOL G 205 mTYR.G 43 72.15 -5.50 74.20 71.61 -6.02 73.54 72.70 -3.13 73.91 73.43 -2.23 74.33 73.21 -4.55 73.84 73.81 -4.94 72.49 3 0 17.68-999 ?-999 ?-999 ? O3 GOL G 203 mASN.G 44 71.43 -2.96 73.58 70.95 -3.79 73.28 70.07 -1.52 74.99 69.45 -0.49 75.24 70.80 -1.66 73.65 69.81 -1.52 72.52 2 0 14.85-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.G 45 70.10 -2.57 75.81 70.62 -3.35 75.45 67.95 -2.37 77.07 67.43 -1.51 77.77 69.45 -2.60 77.13-999.99-999.99-999.99 1 0 13.52-999 ?-999 ?-999 ? O2 GOL G 205 mLEU^G 46 67.26 -3.16 76.25 67.82 -3.84 75.79 65.15 -4.37 75.99 65.68 -5.27 75.31 65.81 -3.02 76.07 65.52 -2.25 74.77 3 0 10.15-999 ?-999 ?-999 ? C3 GOL G 203 mMETG 47 64.02 -4.53 76.68 63.74 -3.73 77.21 61.79 -5.53 76.69 61.34 -4.69 77.46 63.28 -5.80 76.62 63.71 -6.78 77.73 2 0 8.72-999 ?-999 ?-999 ? C3 GOL G 203 mVAL^G 48 61.05 -6.24 75.85 61.57 -6.85 75.25 59.12 -7.50 76.20 59.45 -8.45 75.52 59.61 -6.13 75.82 59.11 -5.72 74.41 3 0 5.97-999 ?-999 ?-999 ? C3 GOL G 203 mMETG 49 58.36 -7.61 77.29 58.12 -6.73 77.70 56.48 -8.93 78.31 55.93 -7.90 78.64 57.92 -8.90 77.82 58.71 -9.17 79.09 2 0 8.06-999 ?-999 ?-999 ? C3 GOL G 203 mARG^G 50 55.90 -10.12 78.37 56.42 -10.85 77.92 54.87 -11.04 80.35 55.69 -11.93 80.44 54.63 -10.34 79.04 53.59 -11.04 78.18 2 0 -8.73-999 ?-999 ?-999 ? C2 GOL G 204s mALA^G 51 54.18 -10.60 81.39 53.55 -9.85 81.18 53.02 -11.45 83.33 52.10 -10.65 83.16 54.36 -11.19 82.71 55.18 -10.26 83.60 2 0 7.37-999 ?-999 ?-999 ? O3 GOL G 204 mSER^G 52 52.93 -12.57 84.04 53.80 -13.07 84.10 51.96 -13.28 86.19 52.79 -14.12 86.57 51.71 -13.06 84.68 51.30 -14.37 84.00 2 0 -4.78-999 ?-999 ?-999 ? O3 GOL G 204s mPHE^G 53 51.24 -12.57 87.05 50.52 -12.01 86.63 50.39 -13.23 89.35 49.23 -12.87 89.20 51.51 -12.63 88.50 51.79 -11.23 89.03 3 0 7.49-999 ?-999 ?-999 ? O3 GOL G 204 mALA.G 54 50.76 -14.12 90.28 51.74 -14.32 90.28 49.39 -13.72 92.28 50.03 -12.68 92.44 49.81 -14.72 91.20 50.40 -15.96 91.86 2 0 8.88-999 ?-999 ?-999 ? O3 GOL G 204 mPRO.G 55 48.31 -14.03 93.02 47.83 -14.87 92.77 48.81 -13.24 95.34 49.39 -14.28 95.61 47.90 -13.16 94.12 46.51 -13.70 94.51 3 0 12.21-999 ?-999 ?-999 ? O3 GOL G 204 mGLY.G 56 48.93 -12.13 96.06 48.44 -11.35 95.67 51.21 -11.91 97.20 51.89 -12.14 98.19 49.70 -12.06 97.30-999.99-999.99-999.99 1 0 14.59-999 ?-999 ?-999 ? O3 GOL G 205 mLEU.G 57 51.73 -11.51 96.05 51.06 -11.30 95.33 53.72 -10.04 96.30 52.99 -9.04 96.29 53.18 -11.39 95.88 53.60 -11.62 94.43 3 0 11.54-999 ?-999 ?-999 ? O3 GOL G 205 mTHR.G 58 54.99 -10.03 96.69 55.39 -10.94 96.77 57.16 -9.05 96.43 57.92 -9.83 96.99 55.75 -8.81 96.97 55.84 -8.42 98.46 2 0 10.42-999 ?-999 ?-999 ? C1 GOL G 205 mLEU.G 59 57.49 -8.40 95.32 56.76 -7.83 94.95 59.85 -7.65 95.40 59.51 -6.83 96.24 58.79 -8.54 94.71 58.71 -8.21 93.22 3 0 8.08-999 ?-999 ?-999 ? C1 GOL G 205 mPRO.G 60 61.13 -7.86 95.07 61.32 -8.61 94.45 62.19 -5.58 95.07 61.74 -5.35 93.95 62.15 -6.98 95.65 63.47 -7.70 95.31 3 0 8.71-999 ?-999 ?-999 ? C1 GOL G 205 mLEU^G 61 62.76 -4.66 95.84 63.04 -5.01 96.73 63.80 -3.22 94.17 64.92 -3.76 94.17 62.94 -3.28 95.41 63.63 -2.46 96.50 3 0 7.61-999 ?-999 ?-999 ? CL CL G 202 mHIS^G 62 63.27 -2.58 93.13 62.35 -2.24 93.32 64.28 -0.91 91.60 63.38 -0.09 91.52 63.94 -2.39 91.83 63.06 -2.82 90.63 3 0 5.48-999 ?-999 ?-999 ? O1 GOL G 205 mPHE^G 63 65.56 -0.57 91.51 66.20 -1.31 91.73 66.14 0.71 89.58 66.90 -0.13 89.09 65.98 0.77 91.10 67.30 1.17 91.74 3 0 7.52-999 ?-999 ?-999 ? O1 GOL G 205 mHIS^G 64 65.46 1.59 88.85 64.90 2.22 89.39 66.58 2.58 86.86 66.51 3.76 87.15 65.55 1.60 87.38 64.22 2.00 86.74 3 0 -7.27-999 ?-999 ?-999 ? O1 GOL G 205s mTHR.G 65 67.50 2.08 86.05 67.46 1.09 85.92 67.88 3.65 84.21 68.39 4.70 83.82 68.48 2.94 85.42 69.75 2.16 84.98 2 0 10.69-999 ?-999 ?-999 ? O2 GOL G 205 mGLY.G 66 66.81 3.08 83.63 66.55 2.22 84.07 64.57 3.64 82.57 64.01 3.31 83.62 66.10 3.64 82.46-999.99-999.99-999.99 1 0 10.20-999 ?-999 ?-999 ? O2 GOL G 205 mTHR.G 67 63.87 3.97 81.48 64.43 4.12 80.67 61.63 2.79 81.46 62.12 1.80 80.96 62.40 4.10 81.52 61.86 4.97 80.36 2 0 9.31-999 ?-999 ?-999 ? O2 GOL G 205 mVAL^G 68 60.41 2.80 82.00 60.17 3.67 82.42 58.16 2.08 81.47 57.59 3.05 81.96 59.52 1.63 81.98 59.31 0.98 83.35 3 0 6.75-999 ?-999 ?-999 ? O2 GOL G 205 mHIS^G 69 57.66 1.38 80.46 58.28 0.68 80.12 55.57 0.38 80.26 55.91 -0.69 79.76 56.33 1.61 79.90 56.39 1.76 78.39 3 0 5.35-999 ?-999 ?-999 ? O2 GOL G 203 mMETG 70 54.56 0.51 81.12 54.36 1.45 81.37 52.31 -0.56 81.34 51.69 0.48 81.58 53.81 -0.65 81.63 54.01 -0.70 83.14 2 0 -5.60-999 ?-999 ?-999 ? O2 GOL G 203s mTYR^G 71 51.72 -1.65 80.85 52.34 -2.41 80.68 49.69 -2.89 81.28 50.16 -4.01 81.07 50.27 -1.68 80.60 49.97 -1.75 79.10 3 0 5.72-999 ?-999 ?-999 ? O2 GOL G 203 mTHR^G 72 48.68 -2.67 82.11 48.39 -1.71 82.17 46.87 -4.24 82.06 45.91 -3.51 81.83 48.05 -3.74 82.86 47.59 -3.26 84.23 2 0 8.10-999 ?-999 ?-999 ? O4 SO4 G 201 mILE^G 73 46.95 -5.50 81.63 47.80 -5.95 81.90 44.73 -6.59 81.72 43.57 -6.43 81.37 45.90 -6.14 80.84 46.44 -7.35 80.10 3 0 6.45-999 ?-999 ?-999 ? O4 SO4 G 201 mSER^G 74 45.05 -7.19 82.86 46.03 -7.31 83.01 44.56 -7.79 85.20 45.75 -7.83 85.42 44.01 -7.63 83.80 43.36 -8.95 83.36 2 0 -3.16-999 ?-999 ?-999 ? O4 SO4 G 201s mGLY.G 75 43.64 -7.93 86.15 42.69 -7.87 85.83 44.29 -6.84 88.21 43.67 -5.83 87.90 44.01 -8.15 87.53-999.99-999.99-999.99 1 0 -3.94-999 ?-999 ?-999 ? O4 SO4 G 201s mCYH^G 76 45.25 -6.86 89.14 45.74 -7.72 89.23 46.85 -5.74 90.74 47.13 -6.71 91.47 45.54 -5.69 89.93 44.41 -5.47 90.92 2 0 6.84-999 ?-999 ?-999 ? O4 SO4 G 201 mTRP^G 77 47.62 -4.66 90.62 47.26 -3.96 90.00 49.12 -3.13 91.75 48.45 -2.20 91.30 48.87 -4.56 91.33 50.02 -5.09 90.48 3 0 10.14-999 ?-999 ?-999 ? C3 GOL G 205 mTYR^G 78 50.08 -2.97 92.64 50.53 -3.81 92.95 51.87 -1.62 93.64 52.43 -2.65 94.02 50.44 -1.65 93.11 49.51 -1.22 94.23 3 0 7.92-999 ?-999 ?-999 ? CL CL G 202 mTYR^G 79 52.42 -0.40 93.66 51.86 0.32 93.25 53.53 0.14 95.73 52.57 0.83 96.15 53.71 -0.16 94.24 54.46 0.97 93.50 3 0 4.16-999 ?-999 ?-999 ? CL CL G 202s mTHR.G 80 54.44 -0.39 96.53 55.16 -0.89 96.06 54.12 1.17 98.42 53.31 1.41 99.29 54.37 -0.24 97.97 55.69 -0.68 98.60 2 0 -4.17-999 ?-999 ?-999 ? CL CL G 202s mGLU.G 81 54.81 2.11 97.79 55.35 1.77 97.02 53.65 4.32 97.57 53.48 5.49 97.91 54.78 3.49 98.20 56.16 4.09 97.93 2 0 -3.99-999 ?-999 ?-999 ? CL CL G 202s mTYR.G 82 52.87 3.72 96.68 53.16 2.77 96.49 50.51 3.41 96.04 49.94 3.08 95.00 51.72 4.36 96.03 52.08 4.76 94.60 3 0 6.09-999 ?-999 ?-999 ? CL CL G 202 mPRO.G 83 50.08 3.01 97.25 50.57 3.40 98.02 47.60 2.60 96.92 46.70 1.81 96.64 48.97 2.05 97.37 48.97 1.72 98.86 3 0 8.42-999 ?-999 ?-999 ? CL CL G 202 mGLY.G 84 47.45 3.92 96.86 48.25 4.44 97.16 46.15 4.74 94.87 45.22 5.37 94.38 46.21 4.53 96.38-999.99-999.99-999.99 1 0 11.36-999 ?-999 ?-999 ? CL CL G 202 mGLN.G 85 47.15 4.26 94.13 47.88 3.84 94.67 47.39 2.93 92.15 48.39 2.64 91.52 47.16 4.35 92.67 48.25 5.32 92.17 2 0 10.33-999 ?-999 ?-999 ? CL CL H 203 mLYS.G 86 46.45 2.05 92.46 45.70 2.44 93.01 46.36 0.55 90.53 45.67 1.35 89.91 46.50 0.66 92.03 45.39 -0.13 92.72 2 0 11.31-999 ?-999 ?-999 ? CL CL G 202 mGLN^G 87 47.02 -0.44 89.95 47.53 -1.04 90.57 46.06 -1.78 88.17 46.32 -2.93 88.56 46.98 -0.63 88.51 48.39 -0.91 87.99 2 0 9.57-999 ?-999 ?-999 ? O4 SO4 G 201 mTHR^G 88 44.99 -1.48 87.44 44.94 -0.52 87.17 43.85 -2.50 85.54 44.62 -1.85 84.83 43.99 -2.47 87.06 42.65 -2.15 87.77 2 0 6.01-999 ?-999 ?-999 ? O4 SO4 G 201 mALA.G 89 42.89 -3.28 85.05 42.34 -3.72 85.76 42.62 -2.15 82.88 41.90 -1.25 83.27 42.68 -3.47 83.62 41.40 -4.28 83.39 2 0 -4.38-999 ?-999 ?-999 ? O4 SO4 G 201s mGLY.G 90 43.42 -2.04 81.83 44.01 -2.84 81.68 44.32 0.29 81.44 44.33 1.34 80.80 43.45 -0.86 80.97-999.99-999.99-999.99 1 0 7.97-999 ?-999 ?-999 ? O4 SO4 G 201 mCYH^G 91 45.04 0.09 82.55 44.94 -0.81 82.96 47.29 1.16 82.50 47.90 0.11 82.29 45.90 1.15 83.08 46.03 1.00 84.59 2 0 8.71-999 ?-999 ?-999 ? CL CL H 203 mTYR^G 92 47.82 2.36 82.28 47.20 3.11 82.48 49.97 3.33 82.77 49.46 4.26 83.39 49.17 2.54 81.77 49.17 3.28 80.44 3 0 8.05-999 ?-999 ?-999 ? O2 GOL G 203 mLEU^G 93 51.23 2.95 82.92 51.50 2.17 82.36 53.42 3.91 83.10 53.91 3.06 82.38 52.13 3.63 83.83 52.41 2.74 85.04 3 0 9.15-999 ?-999 ?-999 ? O2 GOL G 203 mTYR^G 94 53.94 5.12 83.27 53.35 5.74 83.80 56.12 5.79 83.96 55.76 6.64 84.79 55.25 5.52 82.75 55.19 6.80 81.94 3 0 9.45-999 ?-999 ?-999 ? O2 GOL G 203 mGLU^G 95 57.24 5.07 84.05 57.36 4.40 83.32 59.50 5.82 84.55 60.11 5.19 83.70 58.21 5.26 85.12 58.54 3.94 85.78 2 0 8.28-999 ?-999 ?-999 ? O1 GOL G 205 mPRO.G 96 59.96 6.98 85.03 59.41 7.45 85.72 62.38 6.75 85.17 62.23 6.17 86.23 61.22 7.43 84.49 61.24 8.90 84.86 3 0 10.57-999 ?-999 ?-999 ? O1 GOL G 205 mGLY.G 97 63.54 6.82 84.55 63.53 7.28 83.66 65.08 7.03 86.40 64.79 8.22 86.51 64.72 6.25 85.14-999.99-999.99-999.99 1 0 10.50-999 ?-999 ?-999 ? O1 GOL G 205 mGLY.G 98 65.70 6.34 87.35 65.84 5.38 87.11 65.13 6.67 89.71 65.37 7.03 90.86 66.13 6.93 88.60-999.99-999.99-999.99 1 0 11.23-999 ?-999 ?-999 ? O1 GOL G 205 mSER.G 99 64.02 6.04 89.36 63.97 5.78 88.40 63.16 4.35 90.86 63.59 3.44 90.15 62.97 5.75 90.31 61.59 5.84 89.61 2 0 8.73-999 ?-999 ?-999 ? O1 GOL G 205 mILE^G 100 62.82 4.19 92.14 62.51 5.03 92.59 61.50 2.54 93.28 60.79 3.38 93.83 62.92 2.91 92.82 63.95 2.98 93.96 3 0 6.47-999 ?-999 ?-999 ? CL CL G 202 mHIS^G 101 61.08 1.31 93.02 61.77 0.74 92.56 59.71 -0.61 93.83 60.65 -1.35 93.62 59.74 0.84 93.37 58.79 0.97 92.19 3 0 -3.48-999 ?-999 ?-999 ? CL CL G 202s mGLN.G 102 58.59 -1.00 94.44 57.92 -0.27 94.54 57.01 -2.86 94.49 55.99 -2.36 94.96 58.38 -2.36 94.92 58.49 -2.44 96.43 2 0 -4.28-999 ?-999 ?-999 ? CL CL G 202s mPHE^G 103 57.00 -3.86 93.61 57.91 -4.19 93.37 55.06 -5.34 94.04 55.71 -6.08 94.78 55.79 -4.42 93.05 56.19 -5.21 91.79 3 0 5.36-999 ?-999 ?-999 ? C1 GOL G 205 mASN^G 104 53.73 -5.26 94.06 53.36 -4.55 93.46 51.57 -6.51 94.15 51.05 -5.74 93.35 52.88 -6.14 94.88 52.47 -5.49 96.21 2 0 8.95-999 ?-999 ?-999 ? C1 GOL G 205 mTHR.G 105 51.05 -7.70 94.44 51.65 -8.28 94.99 48.98 -8.40 95.26 49.47 -9.16 96.08 49.72 -8.11 93.98 49.72 -9.39 93.18 2 0 11.04-999 ?-999 ?-999 ? O3 GOL G 205 mPRO.G 106 47.82 -7.77 95.48 47.55 -7.11 94.77 46.68 -9.54 96.85 46.38 -10.22 95.87 47.04 -8.05 96.68 45.73 -7.28 96.45 3 0 13.00-999 ?-999 ?-999 ? O3 SO4 G 201 mARG.G 107 46.69 -10.01 98.10 46.98 -9.32 98.76 44.87 -11.70 98.06 44.54 -12.86 97.78 46.31 -11.39 98.46 46.48 -11.59 99.98 2 0 14.71-999 ?-999 ?-999 ? O3 SO4 G 201 mASP.G 108 44.01 -10.68 98.00 44.42 -9.79 98.19 42.29 -10.97 96.16 41.15 -11.22 95.79 42.58 -10.89 97.66 41.68 -9.77 98.22 2 0 12.43-999 ?-999 ?-999 ? O3 SO4 G 201 mASN.G 109 43.26 -10.72 95.28 44.16 -10.50 95.68 42.23 -12.05 93.48 42.55 -13.14 93.99 42.98 -10.77 93.85 44.28 -10.72 93.03 2 0 9.21-999 ?-999 ?-999 ? O3 SO4 G 201 mGLU.G 110 41.24 -11.93 92.60 41.07 -11.00 92.29 41.41 -14.19 91.54 41.18 -15.38 91.70 40.49 -13.12 92.16 39.39 -12.75 91.15 2 0 8.04-999 ?-999 ?-999 ? O2 SO4 G 201 mGLY.G 111 42.45 -13.74 90.83 42.53 -12.75 90.81 44.66 -13.99 89.66 45.36 -13.31 90.42 43.37 -14.65 90.16-999.99-999.99-999.99 1 0 8.38-999 ?-999 ?-999 ? O2 SO4 G 201 mGLN.G 112 44.96 -14.17 88.38 44.27 -14.67 87.85 46.14 -12.18 87.50 45.07 -11.63 87.28 46.20 -13.66 87.82 46.59 -14.45 86.55 2 0 6.95-999 ?-999 ?-999 ? O3 GOL G 204 mTHR^G 113 47.32 -11.55 87.53 48.08 -12.11 87.86 48.37 -10.24 85.88 49.44 -10.80 85.93 47.47 -10.16 87.11 48.02 -9.27 88.25 2 0 7.28-999 ?-999 ?-999 ? O4 SO4 G 201 mGLU^G 114 47.91 -9.71 84.77 47.02 -9.25 84.87 49.19 -8.46 83.06 48.42 -7.53 82.92 48.65 -9.80 83.51 47.72 -10.35 82.43 2 0 -6.65-999 ?-999 ?-999 ? O1 GOL G 204s mVAL^G 115 50.49 -8.34 82.85 51.04 -9.14 83.08 51.89 -7.32 81.07 52.32 -8.44 80.78 51.03 -7.09 82.30 51.89 -6.34 83.29 3 0 8.21-999 ?-999 ?-999 ? O3 GOL G 205 mILE^G 116 52.09 -6.26 80.31 51.54 -5.47 80.58 53.79 -4.94 79.44 53.23 -3.91 79.88 53.01 -6.24 79.19 52.32 -6.25 77.82 3 0 5.95-999 ?-999 ?-999 ? C2 GOL G 203 mPHE^G 117 55.09 -4.99 79.21 55.45 -5.86 78.89 57.16 -3.80 78.64 57.61 -4.82 78.14 55.90 -3.82 79.44 56.30 -3.74 80.91 3 0 4.77-999 ?-999 ?-999 ? C3 GOL G 203 mMETG 118 57.73 -2.61 78.57 57.20 -1.87 78.98 59.88 -1.72 79.00 59.61 -0.61 79.43 59.00 -2.39 77.96 58.88 -1.48 76.77 2 0 -4.29-999 ?-999 ?-999 ? C3 GOL G 203s mLEU^G 119 60.93 -2.43 79.39 61.00 -3.33 78.96 63.19 -1.60 79.58 63.76 -2.46 78.91 61.90 -1.93 80.33 62.20 -3.01 81.36 3 0 6.75-999 ?-999 ?-999 ? O2 GOL G 205 mSER^G 120 63.64 -0.35 79.68 63.01 0.27 80.15 65.90 0.10 80.29 65.50 0.39 81.41 64.93 0.05 79.14 64.88 1.41 78.49 2 0 9.63-999 ?-999 ?-999 ? O2 GOL G 205 mGLY.G 121 67.16 -0.18 80.00 67.33 -0.43 79.05 68.20 -1.39 81.87 67.77 -2.46 81.43 68.20 -0.14 81.02-999.99-999.99-999.99 1 0 10.52-999 ?-999 ?-999 ? O2 GOL G 205 mCYH.G 122 68.67 -1.24 83.10 68.87 -0.29 83.34 68.30 -2.00 85.36 68.20 -0.83 85.72 68.86 -2.34 84.00 70.36 -2.60 84.08 2 0 9.42-999 ?-999 ?-999 ? O2 GOL G 205 mASN^G 123 67.93 -3.05 86.08 68.03 -3.93 85.62 68.50 -3.34 88.41 69.16 -4.36 88.22 67.41 -2.93 87.43 66.19 -3.84 87.63 2 0 7.61-999 ?-999 ?-999 ? O2 GOL G 205 mVAL^G 124 68.70 -2.52 89.43 68.18 -1.67 89.39 68.62 -3.26 91.58 67.63 -2.56 91.81 69.61 -2.85 90.51 70.49 -1.67 90.91 3 0 10.36-999 ?-999 ?-999 ? O1 GOL G 205 mASN^G 125 68.87 -4.40 92.21 69.74 -4.83 91.95 68.42 -4.86 94.60 69.55 -5.20 94.88 67.94 -4.97 93.19 67.71 -6.44 92.87 2 0 10.03-999 ?-999 ?-999 ? O1 GOL G 205 mPHE^G 126 67.53 -4.43 95.49 66.62 -4.25 95.10 66.77 -4.92 97.75 65.66 -5.17 97.30 67.84 -4.25 96.89 67.93 -2.74 97.22 3 0 11.91-999 ?-999 ?-999 ? O1 GOL G 205 mTHR.G 127 67.14 -5.27 98.98 68.12 -5.16 99.15 65.60 -4.49 100.62 66.09 -3.40 100.35 66.19 -5.77 99.96 66.89 -6.69 100.97 2 0 12.50-999 ?-999 ?-999 ? CL CL G 202 mGLN.G 128 64.55 -4.60 101.45 64.26 -5.55 101.60 64.93 -2.57 102.86 64.83 -1.35 102.92 63.93 -3.39 102.06 62.72 -3.69 102.98 2 0 10.65-999 ?-999 ?-999 ? CL CL G 202 mASP.G 129 65.90 -3.26 103.46 65.83 -4.25 103.34 68.10 -2.06 103.36 69.07 -1.55 103.90 66.96 -2.61 104.22 67.58 -3.60 105.20 2 0 13.75-999 ?-999 ?-999 ? CL CL G 202 mGLY.G 130 68.01 -2.21 102.04 67.19 -2.69 101.74 70.24 -2.59 100.92 71.33 -2.09 100.63 69.03 -1.70 101.14-999.99-999.99-999.99 1 0 13.53-999 ?-999 ?-999 ? CL CL G 202 mTHR.G 131 70.08 -3.90 101.04 69.18 -4.21 101.35 71.12 -5.09 99.25 70.07 -5.53 98.76 71.20 -4.79 100.73 71.18 -6.14 101.47 2 0 16.29-999 ?-999 ?-999 ? CL CL G 202 mTYR^G 132 72.22 -4.84 98.54 72.97 -4.47 99.08 72.14 -6.60 96.82 72.87 -7.42 97.38 72.31 -5.10 97.11 73.64 -4.55 96.58 3 0 15.65-999 ?-999 ?-999 ? O1 GOL G 205 mLEU^G 133 71.15 -6.95 96.01 70.61 -6.18 95.69 71.47 -8.68 94.29 71.82 -9.83 94.05 70.88 -8.34 95.64 69.39 -8.61 95.57 3 0 14.76-999 ?-999 ?-999 ? O1 GOL G 205 mGLY^G 134 71.57 -7.71 93.39 71.21 -6.82 93.68 71.57 -7.12 91.00 70.68 -6.30 91.22 72.16 -7.96 92.10-999.99-999.99-999.99 1 0 14.26-999 ?-999 ?-999 ? O2 GOL G 205 mLEU^G 135 72.07 -7.37 89.80 72.75 -8.10 89.81 70.79 -7.50 87.73 71.00 -8.70 87.59 71.68 -6.66 88.60 72.93 -6.30 87.80 3 0 12.46-999 ?-999 ?-999 ? O2 GOL G 205 mSER^G 136 69.80 -6.87 87.11 69.71 -5.90 87.34 68.73 -6.76 84.93 67.80 -5.98 84.83 68.94 -7.57 86.19 67.59 -7.89 86.83 2 0 10.06-999 ?-999 ?-999 ? O2 GOL G 205 mASP~G 137 69.63 -6.96 83.96 70.37 -7.57 84.23 68.95 -7.36 81.66 68.76 -8.52 82.02 69.53 -6.32 82.64 70.88 -5.74 82.15 2 0 10.90-999 ?-999 ?-999 ? O2 GOL G 205 mALA~G 138 68.68 -6.94 80.43 68.87 -5.97 80.28 69.05 -9.04 79.19 68.56 -10.10 78.83 68.15 -7.84 79.40 67.96 -7.09 78.09 2 0 11.91-999 ?-999 ?-999 ? O2 GOL G 205 mGLY~G 139 70.35 -8.89 79.40 70.60 -7.96 79.67 71.08 -11.08 80.28 71.04 -12.25 79.91 71.30 -9.98 79.26-999.99-999.99-999.99 1 0 15.18-999 ?-999 ?-999 ? O2 GOL G 205 mVAL~G 140 70.92 -10.69 81.55 70.95 -9.70 81.67 69.40 -12.40 82.48 69.36 -13.63 82.61 70.71 -11.63 82.65 70.68 -10.89 84.01 3 0 14.26-999 ?-999 ?-999 ? O2 GOL G 205 mILE~G 141 68.35 -11.67 82.15 68.55 -10.69 82.06 67.03 -13.19 80.72 66.44 -14.26 80.78 67.03 -12.25 81.94 65.93 -11.17 81.76 3 0 12.12-999 ?-999 ?-999 ? O3 GOL G 205 mLYS~G 142 67.69 -12.78 79.64 68.09 -11.87 79.71 68.47 -14.93 78.82 68.04 -15.99 78.35 67.80 -13.62 78.47 68.61 -12.95 77.36 2 0 15.04-999 ?-999 ?-999 ? O3 GOL G 205 mASN~G 143 69.54 -14.87 79.62 69.82 -13.94 79.87 69.26 -16.98 80.85 69.29 -18.19 80.72 70.21 -16.09 80.06 71.45 -15.79 80.91 2 0 17.31-999 ?-999 ?-999 ? O3 GOL G 205 mTRP~G 144 68.40 -16.38 81.67 68.47 -15.38 81.71 66.43 -17.81 81.50 66.07 -18.98 81.66 67.45 -17.17 82.44 66.73 -16.32 83.50 3 0 15.35-999 ?-999 ?-999 ? O3 GOL G 205 mVAL~G 145 65.95 -17.01 80.55 66.35 -16.09 80.57 65.42 -18.57 78.69 64.68 -19.53 78.48 64.96 -17.42 79.57 64.56 -16.22 78.69 3 0 15.25-999 ?-999 ?-999 ? O3 GOL G 205 mASP~G 146 66.65 -18.49 78.18 67.14 -17.65 78.42 67.35 -20.88 78.15 67.12 -21.98 77.64 67.18 -19.58 77.35 68.50 -19.17 76.69 2 0 18.42-999 ?-999 ?-999 ? C3 GOL G 204 mARG~G 147 67.74 -20.72 79.41 67.91 -19.77 79.66 66.50 -22.41 80.67 66.32 -23.63 80.66 67.89 -21.82 80.34 68.59 -21.28 81.60 2 0 19.08-999 ?-999 ?-999 ? C3 GOL G 204 mALA~G 148 65.51 -21.54 80.91 65.79 -20.58 80.84 63.47 -22.67 80.07 62.74 -23.64 80.26 64.16 -21.98 81.25 63.34 -20.82 81.77 2 0 15.49-999 ?-999 ?-999 ? C3 GOL G 204 mILE~G 149 63.68 -22.16 78.85 64.24 -21.33 78.84 63.56 -24.27 77.55 62.74 -25.16 77.24 63.13 -22.80 77.65 63.58 -22.07 76.38 3 0 15.25-999 ?-999 ?-999 ? C3 GOL G 204 mARG~G 150 64.84 -24.50 77.84 65.36 -23.68 78.08 64.91 -26.69 78.96 64.33 -27.74 78.73 65.44 -25.83 77.81 66.97 -25.70 77.89 2 0 18.48-999 ?-999 ?-999 ? C3 GOL G 204 mGLU~G 151 65.07 -26.22 80.19 65.51 -25.32 80.22 63.14 -27.21 81.45 62.72 -28.28 81.87 64.64 -26.97 81.37 65.15 -26.28 82.65 2 0 17.99-999 ?-999 ?-999 ? C3 GOL G 204 mGLN~G 152 62.33 -26.25 81.02 62.80 -25.42 80.71 60.35 -27.07 79.73 59.15 -27.28 79.58 60.87 -26.42 81.03 60.17 -25.11 81.33 2 0 14.58-999 ?-999 ?-999 ? C3 GOL G 204 mASP.G 153 61.25 -27.40 78.82 62.19 -27.17 79.09 59.78 -27.29 76.87 58.73 -27.85 76.54 60.92 -28.04 77.56 60.57 -29.50 77.78 2 0 16.10-999 ?-999 ?-999 ? O2 GOL G 204 mASN.G 154 60.01 -26.00 76.68 60.91 -25.68 76.99 59.41 -24.90 74.64 60.58 -24.75 74.32 59.03 -25.13 76.09 58.97 -23.84 76.89 2 0 13.08-999 ?-999 ?-999 ? O2 GOL G 204 mGLY.G 155 58.42 -24.88 73.77 57.51 -24.99 74.17 58.43 -23.28 71.85 58.33 -23.09 70.65 58.65 -24.69 72.36-999.99-999.99-999.99 1 0 13.89-999 ?-999 ?-999 ? O2 GOL G 204 mLEU.G 156 58.39 -22.29 72.74 58.52 -22.57 73.70 59.43 -20.39 71.65 60.50 -20.97 71.79 58.16 -20.92 72.31 57.74 -20.02 73.49 3 0 12.02-999 ?-999 ?-999 ? O2 GOL G 204 mARG.G 157 59.27 -19.31 70.89 58.31 -19.03 70.81 60.15 -17.11 70.54 59.01 -16.68 70.71 60.38 -18.59 70.25 60.42 -18.82 68.73 2 0 14.58-999 ?-999 ?-999 ? O2 GOL G 204 mTYR.G 158 61.23 -16.33 70.60 62.09 -16.82 70.46 62.15 -14.16 69.98 63.01 -14.80 69.37 61.13 -14.89 70.85 61.33 -14.57 72.35 3 0 13.77-999 ?-999 ?-999 ? O1 GOL G 203 mILE^G 159 62.05 -12.84 69.92 61.35 -12.45 70.52 64.10 -11.54 69.85 63.94 -11.05 70.94 62.92 -12.04 69.05 62.18 -10.83 68.40 3 0 13.04-999 ?-999 ?-999 ? O1 GOL G 203 mALA^G 160 65.29 -11.69 69.28 65.28 -12.11 68.37 67.37 -10.51 69.00 67.50 -10.87 67.84 66.49 -11.27 69.96 67.24 -12.48 70.52 2 0 14.97-999 ?-999 ?-999 ? O1 GOL G 203 mALA.G 161 67.98 -9.45 69.51 67.77 -9.28 70.47 70.27 -9.16 69.01 70.64 -9.31 70.18 68.89 -8.62 68.72 68.76 -7.16 69.12 2 0 16.17-999 ?-999 ?-999 ? O1 GOL G 203 mALA.G 162 71.04 -9.46 67.96 70.61 -9.29 67.08 73.40 -8.90 68.48 73.06 -7.71 68.51 72.40 -10.01 68.14 72.84 -10.83 66.90 2 0 19.94-999 ?-999 ?-999 ? C3 GOL G 203 mVAL.G 163 74.64 -9.29 68.77 74.80 -10.28 68.67 76.23 -7.59 68.03 76.42 -8.17 66.96 75.64 -8.35 69.20 76.81 -9.06 69.95 3 0 19.33-999 ?-999 ?-999 ? CL CL E 202 mPRO.G 164 76.49 -6.28 68.21 76.19 -5.86 69.06 78.61 -6.13 66.93 79.23 -6.60 67.87 77.19 -5.60 67.14 77.21 -4.16 67.61 3 0 16.18-999 ?-999 ?-999 ? CL CL E 202 mTHR^G 165 79.10 -6.07 65.70 78.46 -5.64 65.05 80.91 -5.70 64.19 80.25 -4.76 63.80 80.42 -6.56 65.33 80.35 -8.01 64.81 2 0 13.39-999 ?-999 ?-999 ? CL CL E 202 mTYR^G 166 82.06 -6.01 63.64 82.56 -6.77 64.06 81.67 -5.63 61.28 81.28 -6.78 61.15 82.51 -5.25 62.49 83.97 -5.50 62.23 3 0 10.59-999 ?-999 ?-999 ? CL CL E 202 mALA.G 167 81.38 -4.65 60.43 81.79 -3.77 60.67 81.16 -5.87 58.27 82.39 -5.92 58.12 80.55 -4.85 59.24 80.34 -3.53 58.53 2 0 12.49-999 ?-999 ?-999 ? CL CL E 202 mALA.G 168 80.30 -6.67 57.62 79.34 -6.53 57.87 81.41 -6.96 55.42 82.07 -7.58 54.57 80.74 -7.65 56.63 79.56 -8.52 56.17 2 0 14.60-999 ?-999 ?-999 ? CL CL E 202 mGLU.H 11 55.33 13.28 95.57 55.54 13.39 96.54 54.05 11.95 93.85 53.71 11.19 94.76 55.02 13.11 94.12 56.31 12.93 93.31 2 0 11.71-999 ?-999 ?-999 ? CL CL G 202 mLYS.H 12 53.61 11.82 92.60 53.96 12.50 91.96 53.08 10.07 90.92 53.87 10.59 90.13 52.67 10.75 92.21 51.22 11.27 92.13 2 0 10.66-999 ?-999 ?-999 ? CL CL G 202 mLEU.H 13 52.53 8.88 90.72 51.91 8.58 91.45 52.22 8.73 88.31 51.15 9.31 88.39 52.83 8.09 89.55 52.31 6.66 89.72 3 0 9.81-999 ?-999 ?-999 ? CL CL G 202 mLEU^H 14 52.92 8.64 87.18 53.82 8.22 87.28 51.57 7.95 85.32 52.08 7.16 84.51 52.38 9.12 85.91 53.51 9.60 84.99 3 0 9.63-999 ?-999 ?-999 ? CL CL H 203 mTHR^H 15 50.32 7.84 85.76 50.05 8.58 86.37 48.19 7.23 84.62 47.67 8.31 84.89 49.43 6.74 85.38 48.97 5.93 86.63 2 0 7.06-999 ?-999 ?-999 ? CL CL H 203 mVAL^H 16 47.71 6.43 83.68 48.23 5.57 83.59 45.67 5.52 82.80 46.17 4.47 82.46 46.55 6.75 82.87 46.98 7.09 81.44 3 0 4.75-999 ?-999 ?-999 ? CL CL H 203 mASP^H 17 44.37 5.66 83.10 44.13 6.59 83.36 42.52 4.64 81.81 41.58 5.44 81.78 43.41 4.54 83.05 42.55 4.52 84.33 2 0 4.91-999 ?-999 ?-999 ? CL CL H 203 mTHR.H 18 42.77 3.79 80.81 43.50 3.14 81.01 40.54 3.47 79.63 39.79 3.75 78.69 42.03 3.85 79.54 42.76 3.09 78.36 2 0 7.38-999 ?-999 ?-999 ? CL CL H 203 mTHR.H 19 40.13 2.85 80.73 40.85 2.64 81.39 37.94 3.60 81.71 36.74 3.47 81.92 38.71 2.50 80.93 38.56 1.20 81.71 2 0 8.65-999 ?-999 ?-999 ? CL CL H 203 mALA.H 20 38.64 4.68 82.10 39.59 4.67 81.80 37.46 6.92 82.04 36.79 7.82 82.57 38.06 5.77 82.88 39.12 6.32 83.83 2 0 6.10-999 ?-999 ?-999 ? CL CL H 203 mHIS.H 21 37.74 6.91 80.74 38.33 6.15 80.47 37.04 7.21 78.47 37.68 6.17 78.21 37.22 7.91 79.81 38.19 9.07 79.65 3 0 -3.89-999 ?-999 ?-999 ? O2 SO4 H 201s mPRO.H 22 36.19 7.75 77.60 35.68 8.57 77.90 37.26 7.42 75.44 37.99 8.37 75.71 36.05 7.11 76.31 34.78 7.74 75.72 3 0 -5.84-999 ?-999 ?-999 ? O1 SO4 H 201s mPHE.H 23 37.46 6.61 74.42 36.82 5.85 74.36 38.21 8.02 72.62 37.04 8.37 72.45 38.53 6.81 73.47 38.68 5.57 72.57 3 0 8.71-999 ?-999 ?-999 ? O1 SO4 H 201 mLEU.H 24 39.24 8.68 72.11 40.14 8.37 72.42 38.55 9.09 69.90 39.10 8.07 69.48 39.04 9.78 71.18 40.32 10.58 70.98 3 0 9.43-999 ?-999 ?-999 ? O1 SO4 H 201 mLYS.H 25 37.50 9.64 69.30 37.19 10.48 69.73 37.34 9.57 66.76 37.51 10.77 66.57 36.86 9.04 68.12 35.34 9.28 68.18 2 0 11.51-999 ?-999 ?-999 ? O1 SO4 H 201 mALA~H 26 37.54 8.65 65.82 37.42 7.72 66.15 39.18 9.78 64.24 39.14 10.93 63.78 37.89 8.98 64.44 36.72 9.68 63.75 2 0 15.25-999 ?-999 ?-999 ? O1 SO4 H 201 mLEU~H 27 40.31 9.14 64.55 40.16 8.22 64.93 41.73 10.20 62.95 41.36 9.47 62.03 41.63 9.72 64.37 42.72 8.69 64.62 3 0 16.53-999 ?-999 ?-999 ? O1 SO4 H 201 mGLY~H 28 42.22 11.43 62.79 42.52 11.85 63.65 41.02 12.00 60.66 41.07 11.88 59.44 42.30 12.09 61.49-999.99-999.99-999.99 1 0 19.26-999 ?-999 ?-999 ? O1 SO4 H 201 mGLY~H 29 39.87 12.05 61.32 39.96 12.14 62.31 38.23 10.60 60.04 37.22 10.48 59.35 38.59 11.96 60.63-999.99-999.99-999.99 1 0 18.83-999 ?-999 ?-999 ? O1 SO4 H 201 mHIS~H 30 39.03 9.58 60.33 39.79 9.80 60.94 37.87 7.46 60.70 38.28 7.01 61.76 38.78 8.25 59.78 40.10 7.48 59.56 3 0 17.09-999 ?-999 ?-999 ? O4 SO4 H 202 mGLU.H 31 36.63 7.30 60.28 36.42 7.75 59.41 36.16 5.12 61.39 36.72 4.46 60.53 35.68 6.53 61.07 34.36 6.39 60.34 2 0 16.26-999 ?-999 ?-999 ? O4 SO4 H 202 mGLY.H 32 35.92 4.68 62.62 35.47 5.35 63.21 37.64 3.26 63.77 37.88 2.29 64.50 36.31 3.34 63.04-999.99-999.99-999.99 1 0 14.42-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR^H 33 38.51 4.25 63.56 38.19 4.96 62.93 39.72 5.22 65.40 39.71 6.43 65.23 39.80 4.28 64.22 40.91 4.72 63.27 2 0 15.69-999 ?-999 ?-999 ? O4 SO4 H 202 mASP^H 34 39.63 4.64 66.59 39.63 3.64 66.55 40.83 5.13 68.61 41.37 4.04 68.54 39.56 5.40 67.83 38.35 4.95 68.65 2 0 13.99-999 ?-999 ?-999 ? O1 SO4 H 201 mILE^H 35 41.32 6.13 69.35 40.76 6.95 69.35 42.56 6.58 71.49 41.78 7.49 71.78 42.59 6.00 70.08 43.76 6.66 69.30 3 0 13.64-999 ?-999 ?-999 ? O1 SO4 H 201 mPHE^H 36 43.40 6.03 72.37 43.89 5.23 72.02 45.08 6.80 73.87 45.84 5.85 73.96 43.58 6.57 73.72 43.05 5.64 74.80 3 0 11.22-999 ?-999 ?-999 ? CL CL H 203 mPRO^H 37 45.51 8.06 73.91 44.81 8.78 73.86 47.46 7.98 75.41 46.76 8.20 76.39 46.92 8.32 74.02 47.00 9.83 73.79 3 0 11.38-999 ?-999 ?-999 ? CL CL H 203 mLEU^H 38 48.69 7.46 75.47 49.13 7.35 74.58 50.56 7.93 77.01 50.65 8.56 78.06 49.31 7.10 76.74 49.65 5.61 76.76 3 0 9.15-999 ?-999 ?-999 ? O2 GOL G 203 mPHE^H 39 51.49 7.92 76.06 51.24 7.37 75.26 53.14 9.19 74.82 53.14 8.48 73.83 52.76 8.63 76.18 53.85 7.67 76.64 3 0 9.60-999 ?-999 ?-999 ? O2 GOL G 203 mMETH 40 53.49 10.47 74.78 53.49 10.93 75.67 55.10 11.96 73.67 55.17 12.83 74.53 53.84 11.12 73.53 52.68 12.00 73.06 2 0 11.81-999 ?-999 ?-999 ? O3 GOL G 203 mASP^H 41 56.06 11.70 72.80 55.82 10.99 72.14 57.70 12.75 71.38 58.34 11.97 70.65 57.35 12.38 72.81 58.40 11.45 73.41 2 0 13.00-999 ?-999 ?-999 ? O3 GOL G 203 mPRO.H 42 57.25 13.93 70.95 56.70 14.44 71.60 59.04 14.67 69.40 59.48 14.67 68.27 57.56 14.41 69.62 56.81 15.76 69.56 3 0 15.68-999 ?-999 ?-999 ? O3 GOL G 203 mTYR.H 43 59.79 14.86 70.47 59.32 14.69 71.34 62.14 14.10 70.20 63.12 14.20 69.49 61.20 15.29 70.36 61.52 16.22 71.53 3 0 17.05-999 ?-999 ?-999 ? O3 GOL G 203 mASN.H 44 61.84 12.98 70.84 61.09 13.05 71.49 61.93 11.01 69.44 62.55 10.17 68.81 62.59 11.75 70.58 62.68 10.85 71.81 2 0 14.37-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.H 45 60.69 11.37 69.14 60.32 12.11 69.72 59.44 9.36 68.49 59.85 8.35 67.92 59.94 10.74 68.07-999.99-999.99-999.99 1 0 13.44-999 ?-999 ?-999 ? O3 GOL G 203 mLEU^H 46 58.55 9.34 69.48 58.26 10.25 69.79 56.65 8.35 70.58 56.32 9.43 71.10 58.06 8.12 70.06 58.94 7.73 71.25 3 0 9.82-999 ?-999 ?-999 ? O3 GOL G 203 mMETH 47 55.81 7.34 70.46 56.15 6.55 69.95 54.02 6.04 71.44 54.29 5.05 70.74 54.50 7.43 71.03 53.51 8.14 70.08 2 0 8.71-999 ?-999 ?-999 ? O3 GOL G 203 mVAL^H 48 53.36 5.97 72.58 53.31 6.83 73.09 51.31 5.07 73.09 50.91 6.04 73.74 52.77 4.73 73.04 53.30 4.30 74.41 3 0 6.26-999 ?-999 ?-999 ? O3 GOL G 203 mMETH 49 50.52 4.28 72.37 51.00 3.53 71.92 48.37 3.18 72.36 48.94 2.09 72.22 49.08 4.50 72.26 48.73 5.06 70.87 2 0 8.04-999 ?-999 ?-999 ? O2 GOL G 203 mARG^H 50 47.07 3.33 72.51 46.77 4.28 72.54 45.17 2.56 71.48 44.89 3.75 71.21 46.16 2.24 72.63 45.64 2.41 74.04 2 0 8.80-999 ?-999 ?-999 ? C1 GOL G 203 mALA^H 51 44.73 1.55 70.72 45.08 0.66 70.98 42.68 0.73 69.51 42.87 -0.43 69.89 43.79 1.79 69.59 44.53 1.88 68.26 2 0 11.49-999 ?-999 ?-999 ? C1 GOL G 203 mSER^H 52 41.53 1.18 69.00 41.57 2.14 68.71 39.78 0.54 67.45 39.37 1.61 67.06 40.32 0.38 68.87 39.28 0.82 69.91 2 0 13.09-999 ?-999 ?-999 ? O1 SO4 C 201 mPHE^H 53 39.80 -0.54 66.69 40.13 -1.36 67.15 38.08 -1.32 65.11 37.94 -2.44 65.64 39.36 -0.51 65.30 40.43 -1.11 64.39 3 0 13.14-999 ?-999 ?-999 ? O4 SO4 H 202 mALA.H 54 37.15 -0.75 64.36 37.40 0.17 64.05 36.17 -2.39 62.89 37.25 -2.36 62.28 35.89 -1.41 64.02 34.84 -0.39 63.56 2 0 11.86-999 ?-999 ?-999 ? O3 SO4 H 202 mPRO.H 55 35.22 -3.28 62.61 34.43 -3.26 63.23 35.35 -3.51 60.11 34.76 -2.43 59.95 35.36 -4.19 61.48 34.10 -5.07 61.58 3 0 8.23-999 ?-999 ?-999 ? O3 SO4 H 202 mGLY.H 56 35.97 -4.16 59.12 36.46 -4.97 59.43 36.68 -2.47 57.35 36.27 -1.77 56.43 35.93 -3.73 57.72-999.99-999.99-999.99 1 0 6.10-999 ?-999 ?-999 ? O4 SO4 H 202 mLEU^H 57 37.78 -2.19 58.04 38.01 -2.86 58.75 39.83 -1.33 56.98 40.39 -2.42 57.12 38.57 -1.00 57.76 38.96 -0.30 59.06 3 0 7.73-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR^H 58 40.26 -0.38 56.16 39.66 0.42 56.12 42.10 0.89 55.49 41.62 1.83 54.86 41.48 -0.48 55.39 41.23 -0.78 53.90 2 0 8.01-999 ?-999 ?-999 ? O4 SO4 H 202 mLEU.H 59 43.13 1.02 56.31 43.40 0.18 56.78 44.74 2.56 55.31 44.95 1.67 54.49 43.80 2.30 56.48 44.54 2.32 57.83 3 0 11.59-999 ?-999 ?-999 ? O4 SO4 H 202 mPRO.H 60 45.31 3.77 55.22 45.07 4.43 55.94 47.62 3.45 54.23 48.02 2.98 55.30 46.22 4.04 54.11 46.34 5.58 54.11 3 0 14.12-999 ?-999 ?-999 ? O4 SO4 H 202 mLEU^H 61 48.35 3.49 53.12 47.86 3.86 52.33 50.56 3.98 53.93 50.50 5.20 53.77 49.73 3.04 53.06 50.27 3.12 51.63 3 0 15.55-999 ?-999 ?-999 ? O4 SO4 H 202 mHIS^H 62 51.29 3.40 54.88 51.19 2.41 54.95 53.56 3.56 55.60 53.75 2.36 55.79 52.17 4.16 55.73 51.76 4.10 57.22 3 0 18.06-999 ?-999 ?-999 ? O4 SO4 H 202 mPHE^H 63 54.53 4.38 55.23 54.22 5.29 54.95 56.37 4.45 56.62 56.35 5.65 56.88 55.93 3.98 55.24 56.74 4.70 54.16 3 0 19.36-999 ?-999 ?-999 ? O1 GOL G 203 mHIS^H 64 56.76 3.53 57.49 56.79 2.59 57.14 58.63 3.86 59.03 59.25 2.82 58.92 57.11 3.91 58.86 56.35 3.07 59.89 3 0 16.17-999 ?-999 ?-999 ? O3 GOL G 203 mTHR.H 65 59.19 5.03 59.31 58.52 5.76 59.45 61.31 4.48 60.57 62.44 4.03 60.41 60.63 5.24 59.41 60.96 6.77 59.50 2 0 16.67-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.H 66 60.63 4.34 61.70 59.70 4.72 61.66 60.44 2.40 63.29 59.47 1.97 62.62 61.17 3.68 62.90-999.99-999.99-999.99 1 0 13.25-999 ?-999 ?-999 ? O3 GOL G 203 mTHR.H 67 60.89 1.81 64.40 61.60 2.33 64.87 58.97 0.59 65.42 58.54 1.60 65.96 60.37 0.52 64.87 61.22 -0.06 66.01 2 0 10.51-999 ?-999 ?-999 ? O3 GOL G 203 mVAL^H 68 58.26 -0.51 65.26 58.73 -1.23 64.75 56.94 -1.90 66.62 57.49 -2.93 66.19 56.92 -0.64 65.77 55.87 -0.78 64.63 3 0 8.23-999 ?-999 ?-999 ? O1 GOL G 203 mHIS^H 69 56.45 -1.78 67.85 56.21 -0.83 68.07 54.78 -2.94 69.00 54.24 -2.05 69.65 56.27 -2.90 68.77 56.98 -2.69 70.09 3 0 -4.81-999 ?-999 ?-999 ? O1 GOL G 203s mMETH 70 54.15 -3.97 68.46 54.76 -4.65 68.05 52.22 -5.30 69.29 52.75 -6.40 69.15 52.71 -4.11 68.46 52.28 -4.33 67.01 2 0 5.09-999 ?-999 ?-999 ? O1 GOL G 203 mTYR^H 71 51.20 -5.07 70.12 50.92 -4.11 70.17 49.03 -6.06 70.68 48.39 -5.04 70.98 50.55 -6.13 70.89 50.87 -6.05 72.37 3 0 5.37-999 ?-999 ?-999 ? O1 GOL G 203 mTHR^H 72 48.47 -7.15 70.15 49.11 -7.90 69.96 46.37 -7.82 71.11 46.71 -8.93 71.53 47.05 -7.23 69.89 46.75 -8.11 68.67 2 0 9.00-999 ?-999 ?-999 ? O1 GOL G 203 mILE^H 73 45.41 -7.08 71.64 45.24 -6.24 71.13 43.42 -8.26 72.51 43.10 -9.26 73.15 44.67 -7.44 72.84 44.29 -6.15 73.57 3 0 10.46-999 ?-999 ?-999 ? O1 GOL G 204 mSER^H 74 42.71 -7.82 71.49 43.08 -7.01 71.03 41.24 -8.35 69.59 41.84 -7.53 68.89 41.49 -8.48 71.08 40.32 -7.87 71.85 2 0 12.16-999 ?-999 ?-999 ? O1 GOL G 204 mGLY.H 75 40.36 -9.21 69.10 40.04 -9.91 69.75 40.87 -9.71 66.72 41.58 -10.69 67.00 39.92 -9.14 67.73-999.99-999.99-999.99 1 0 12.74-999 ?-999 ?-999 ? O2 SO4 H 202 mCYH^H 76 40.91 -9.07 65.55 40.35 -8.25 65.51 42.01 -8.50 63.38 41.12 -7.75 62.95 41.69 -9.55 64.44 40.90 -10.67 63.80 2 0 9.78-999 ?-999 ?-999 ? O2 SO4 H 202 mTRP^H 77 43.26 -8.47 62.96 43.87 -9.12 63.43 44.88 -8.17 61.15 45.47 -9.15 61.61 43.70 -7.57 61.90 44.07 -6.21 62.45 3 0 8.73-999 ?-999 ?-999 ? O2 SO4 H 202 mTYR^H 78 45.21 -7.58 59.99 44.62 -6.81 59.74 46.90 -6.96 58.28 46.24 -5.96 57.99 46.33 -8.05 59.19 45.90 -9.23 58.33 3 0 -8.72-999 ?-999 ?-999 ? O2 SO4 H 202s mTYR^H 79 48.13 -7.17 57.83 48.59 -7.98 58.19 48.50 -6.81 55.47 48.81 -7.96 55.20 48.73 -6.27 56.87 50.23 -6.07 57.13 3 0 10.28-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR.H 80 47.98 -5.96 54.58 47.81 -5.05 54.96 48.73 -7.22 52.53 48.38 -8.13 51.77 47.69 -6.31 53.18 47.54 -5.02 52.33 2 0 9.07-999 ?-999 ?-999 ? O4 SO4 H 202 mGLU.H 81 50.00 -7.00 52.87 50.09 -6.29 53.56 51.42 -9.09 52.95 52.26 -9.85 52.46 51.13 -7.73 52.28 52.42 -6.88 52.37 2 0 12.46-999 ?-999 ?-999 ? O4 SO4 H 202 mTYR.H 82 50.76 -9.38 54.07 50.11 -8.67 54.35 49.62 -11.18 55.27 49.39 -11.38 56.47 50.96 -10.62 54.81 51.86 -10.34 56.01 3 0 11.98-999 ?-999 ?-999 ? O2 SO4 H 202 mPRO.H 83 48.73 -11.46 54.31 49.05 -11.35 53.37 47.34 -13.26 55.42 46.36 -13.54 56.10 47.38 -11.91 54.69 46.66 -12.01 53.34 3 0 8.55-999 ?-999 ?-999 ? O2 SO4 H 202 mGLY.H 84 48.39 -14.07 55.28 49.10 -13.71 54.67 48.82 -15.27 57.44 48.65 -16.25 58.16 48.48 -15.35 55.96-999.99-999.99-999.99 1 0 10.78-999 ?-999 ?-999 ? O2 SO4 H 202 mGLN.H 85 49.28 -14.11 57.90 49.31 -13.39 57.21 48.74 -12.97 60.04 49.15 -11.90 60.47 49.69 -13.92 59.29 51.13 -13.37 59.33 2 0 12.05-999 ?-999 ?-999 ? O2 SO4 H 202 mLYS.H 86 47.48 -13.38 60.21 47.28 -14.26 59.80 46.97 -12.44 62.40 47.54 -13.38 62.94 46.51 -12.58 60.94 45.13 -13.24 60.89 2 0 9.80-999 ?-999 ?-999 ? O2 SO4 H 202 mGLN^H 87 46.73 -11.27 63.00 46.27 -10.61 62.40 45.87 -10.98 65.25 44.90 -10.29 64.95 47.11 -10.97 64.39 47.75 -9.58 64.53 2 0 12.38-999 ?-999 ?-999 ? O2 SO4 H 202 mTHR^H 88 45.94 -11.72 66.35 46.84 -12.13 66.51 45.25 -11.77 68.70 46.42 -11.55 68.98 44.81 -11.90 67.25 44.12 -13.26 66.97 2 0 12.97-999 ?-999 ?-999 ? O1 GOL G 204 mALA.H 89 44.29 -11.86 69.62 43.39 -12.07 69.25 45.83 -12.43 71.53 45.99 -13.61 71.29 44.57 -11.68 71.05 43.37 -12.10 71.88 2 0 9.55-999 ?-999 ?-999 ? O1 GOL G 204 mGLY.H 90 46.74 -11.69 72.17 46.48 -10.73 72.26 49.16 -12.29 71.72 50.22 -12.87 72.04 48.00 -12.25 72.69-999.99-999.99-999.99 1 0 7.49-999 ?-999 ?-999 ? O1 GOL G 204 mCYH^H 91 48.98 -11.71 70.53 48.08 -11.31 70.40 50.91 -10.45 69.55 50.43 -9.32 69.62 50.05 -11.69 69.50 49.47 -11.78 68.10 2 0 10.27-999 ?-999 ?-999 ? O1 GOL G 203 mTYR^H 92 52.20 -10.70 69.47 52.44 -11.67 69.43 53.81 -9.61 68.04 54.06 -10.65 67.41 53.19 -9.65 69.43 54.25 -9.89 70.50 3 0 7.61-999 ?-999 ?-999 ? O1 GOL G 203 mLEU^H 93 54.06 -8.39 67.57 53.80 -7.65 68.18 55.74 -7.12 66.40 55.50 -6.08 66.99 54.67 -8.18 66.27 53.59 -7.74 65.28 3 0 8.57-999 ?-999 ?-999 ? O1 GOL G 203 mTYR^H 94 56.92 -7.41 65.85 56.97 -8.34 65.49 58.23 -6.10 64.33 58.38 -6.98 63.49 58.04 -6.45 65.80 59.35 -7.05 66.33 3 0 8.90-999 ?-999 ?-999 ? O1 GOL G 203 mGLU^H 95 58.25 -4.82 64.04 58.16 -4.20 64.83 59.58 -3.39 62.73 59.53 -2.36 63.39 58.38 -4.35 62.69 57.08 -3.62 62.33 2 0 11.30-999 ?-999 ?-999 ? O1 GOL G 203 mPRO.H 96 60.68 -3.74 62.05 60.67 -4.62 61.58 61.43 -1.58 61.24 60.40 -1.59 60.58 61.80 -2.80 62.06 62.93 -3.59 61.41 3 0 13.38-999 ?-999 ?-999 ? O1 GOL G 203 mGLY.H 97 62.22 -0.52 61.29 63.01 -0.61 61.90 62.24 0.46 59.02 62.99 -0.44 58.67 61.91 0.66 60.50-999.99-999.99-999.99 1 0 15.13-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.H 98 61.65 1.29 58.16 60.97 1.90 58.58 61.15 0.51 55.77 61.55 0.33 54.63 61.99 1.31 56.74-999.99-999.99-999.99 1 0 18.66-999 ?-999 ?-999 ? O1 GOL G 203 mSER^H 99 60.01 0.00 56.21 59.83 0.15 57.19 57.79 0.00 55.25 57.53 0.93 56.03 59.12 -0.73 55.31 58.90 -2.18 55.74 2 0 18.65-999 ?-999 ?-999 ? O1 GOL G 203 mILE^H 100 56.95 -0.47 54.35 57.30 -1.25 53.84 54.58 -0.95 54.49 54.71 -2.10 54.10 55.65 0.10 54.11 55.58 0.55 52.63 3 0 18.63-999 ?-999 ?-999 ? O4 SO4 H 202 mHIS^H 101 53.58 -0.58 55.30 53.62 0.37 55.60 51.13 -0.95 55.47 50.96 0.27 55.39 52.53 -1.53 55.68 52.72 -2.08 57.12 3 0 15.16-999 ?-999 ?-999 ? O4 SO4 H 202 mGLN.H 102 50.13 -1.83 55.34 50.42 -2.78 55.31 47.83 -2.18 56.18 47.62 -3.37 56.01 48.74 -1.37 55.24 48.22 -1.42 53.82 2 0 11.91-999 ?-999 ?-999 ? O4 SO4 H 202 mPHE^H 103 47.27 -1.48 57.15 47.44 -0.49 57.10 45.04 -2.34 57.79 44.38 -1.45 57.26 46.47 -2.09 58.21 46.49 -1.15 59.41 3 0 10.31-999 ?-999 ?-999 ? O4 SO4 H 202 mASN^H 104 44.54 -3.56 58.06 45.19 -4.17 58.51 42.51 -4.68 58.85 43.15 -5.43 59.56 43.17 -3.93 57.73 43.11 -4.87 56.51 2 0 6.74-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR^H 105 41.21 -4.47 59.01 40.85 -3.71 58.48 39.36 -5.98 59.01 38.63 -5.29 58.31 40.40 -5.30 59.90 39.69 -4.54 61.00 2 0 6.21-999 ?-999 ?-999 ? O4 SO4 H 202 mPRO.H 106 39.32 -7.32 59.01 39.97 -7.78 59.61 36.92 -7.57 58.34 36.52 -7.27 59.46 38.37 -8.00 58.14 38.53 -9.45 58.53 3 0 -3.59-999 ?-999 ?-999 ? O3 SO4 H 202s mARG.H 107 36.16 -7.56 57.25 36.66 -7.81 56.42 33.87 -8.16 58.05 32.77 -7.80 58.46 34.74 -7.21 57.25 34.20 -7.17 55.83 2 0 -3.60-999 ?-999 ?-999 ? O3 SO4 H 202s mASP.H 108 34.35 -9.38 58.26 35.23 -9.57 57.83 33.94 -10.32 60.54 33.42 -11.14 61.28 33.60 -10.34 59.06 33.69 -11.76 58.47 2 0 5.24-999 ?-999 ?-999 ? O3 SO4 H 202 mASN.H 109 34.80 -9.39 60.97 35.24 -8.84 60.26 33.70 -8.92 63.03 32.86 -8.25 62.41 35.06 -9.22 62.40 36.06 -8.08 62.73 2 0 7.51-999 ?-999 ?-999 ? O3 SO4 H 202 mGLU.H 110 33.46 -9.43 64.23 34.19 -9.98 64.62 32.28 -8.04 65.89 31.32 -7.28 66.06 32.18 -9.16 64.87 31.54 -10.42 65.45 2 0 10.82-999 ?-999 ?-999 ? O3 SO4 H 202 mGLY.H 111 33.42 -7.88 66.55 34.14 -8.53 66.31 34.62 -5.81 67.22 34.81 -5.43 66.07 33.54 -6.82 67.54-999.99-999.99-999.99 1 0 10.13-999 ?-999 ?-999 ? O3 SO4 C 201 mGLN.H 112 35.29 -5.35 68.26 34.99 -5.72 69.14 37.71 -5.13 68.17 37.84 -6.17 68.83 36.38 -4.39 68.13 36.34 -3.36 69.27 2 0 10.67-999 ?-999 ?-999 ? O1 SO4 C 201 mTHR^H 113 38.69 -4.59 67.45 38.41 -3.80 66.91 40.81 -4.12 68.29 40.76 -2.91 68.04 40.03 -5.12 67.45 40.58 -5.28 66.02 2 0 13.31-999 ?-999 ?-999 ? O4 SO4 H 202 mGLU^H 114 41.46 -4.61 69.33 41.42 -5.61 69.41 43.63 -4.04 70.20 44.04 -5.22 70.20 42.15 -3.76 70.27 41.65 -4.02 71.71 2 0 12.22-999 ?-999 ?-999 ? C1 GOL G 203 mVAL^H 115 44.42 -2.96 70.15 43.93 -2.09 70.14 46.53 -2.04 71.03 45.92 -1.03 71.39 45.87 -3.06 70.11 46.42 -2.80 68.67 3 0 8.76-999 ?-999 ?-999 ? C1 GOL G 203 mILE^H 116 47.77 -2.32 71.41 48.08 -3.24 71.14 49.93 -1.37 71.39 50.42 -2.41 70.96 48.60 -1.37 72.14 48.78 -1.68 73.66 3 0 5.45-999 ?-999 ?-999 ? C1 GOL G 203 mPHE^H 117 50.51 -0.21 71.19 50.07 0.60 71.58 52.59 0.97 70.74 52.09 2.03 71.13 51.73 -0.20 70.43 51.42 -0.19 68.91 3 0 4.42-999 ?-999 ?-999 ? C1 GOL G 203 mMETH 118 53.89 0.75 70.55 54.13 -0.20 70.35 55.45 2.04 69.25 56.09 1.16 68.70 54.85 1.80 70.64 55.97 1.46 71.58 2 0 -4.53-999 ?-999 ?-999 ? O3 GOL G 203s mLEU^H 119 55.26 3.25 68.73 54.74 3.88 69.31 56.84 4.66 67.57 56.62 5.69 68.18 55.77 3.60 67.42 54.63 4.08 66.50 3 0 8.06-999 ?-999 ?-999 ? O3 GOL G 203 mSER^H 120 58.02 4.36 67.03 58.07 3.43 66.68 59.17 5.80 65.53 58.88 5.05 64.58 59.11 5.31 66.96 60.45 4.64 67.26 2 0 9.90-999 ?-999 ?-999 ? O3 GOL G 203 mGLY.H 121 59.57 7.05 65.36 59.76 7.54 66.21 58.41 8.19 63.58 57.54 8.50 64.39 59.72 7.63 64.04-999.99-999.99-999.99 1 0 13.64-999 ?-999 ?-999 ? O3 GOL G 203 mCYH.H 122 58.26 8.31 62.27 59.03 8.02 61.71 56.48 7.97 60.62 57.13 7.02 60.17 57.03 8.85 61.75 57.27 10.26 61.27 2 0 15.72-999 ?-999 ?-999 ? O3 GOL G 203 mASN^H 123 55.26 8.29 60.19 54.84 9.04 60.70 54.56 8.52 57.92 53.90 9.56 58.00 54.61 7.59 59.10 53.17 7.15 59.44 2 0 17.34-999 ?-999 ?-999 ? O3 GOL G 203 mVAL^H 124 55.28 8.17 56.85 55.83 7.34 56.97 54.13 8.29 54.83 54.12 7.08 54.65 55.24 8.94 55.63 56.55 8.90 54.87 3 0 21.00-999 ?-999 ?-999 ? O3 GOL G 203 mASN^H 125 53.17 9.11 54.38 53.34 10.07 54.57 52.12 8.70 52.16 52.61 9.70 51.63 51.99 8.62 53.67 50.75 9.39 54.14 2 0 21.19-999 ?-999 ?-999 ? O4 SO4 H 202 mPHE^H 126 51.68 7.64 51.49 51.32 6.92 52.08 50.44 6.97 49.44 49.63 6.39 50.14 51.72 7.54 50.02 52.87 6.63 49.57 3 0 20.66-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR.H 127 50.31 7.13 48.12 51.06 7.67 47.72 49.68 5.30 46.68 50.88 4.98 46.72 49.20 6.59 47.35 48.73 7.59 46.27 2 0 19.26-999 ?-999 ?-999 ? O4 SO4 H 202 mGLN.H 128 48.76 4.56 46.07 47.83 4.93 46.11 50.24 3.55 44.38 51.18 2.76 44.31 49.11 3.31 45.39 47.88 2.67 44.72 2 0 17.77-999 ?-999 ?-999 ? O4 SO4 H 202 mASP.H 129 50.19 4.66 43.64 49.40 5.24 43.81 52.47 5.67 43.28 53.29 6.22 42.56 51.25 4.95 42.68 50.71 5.69 41.44 2 0 21.47-999 ?-999 ?-999 ? O4 SO4 H 202 mGLY.H 130 52.61 5.67 44.60 51.88 5.21 45.10 53.81 7.83 45.31 54.88 8.38 45.53 53.76 6.30 45.24-999.99-999.99-999.99 1 0 22.63-999 ?-999 ?-999 ? O4 SO4 H 202 mTHR.H 131 52.68 8.52 45.14 51.88 7.96 44.91 52.63 10.36 46.76 51.82 9.81 47.52 52.67 9.98 45.28 51.47 10.62 44.57 2 0 24.47-999 ?-999 ?-999 ? O4 SO4 H 202 mTYR^H 132 53.50 11.30 47.15 54.05 11.66 46.40 52.39 12.52 49.02 52.12 13.62 48.54 53.62 11.74 48.54 54.88 12.60 48.72 3 0 25.35-999 ?-999 ?-999 ? O4 SO4 H 202 mLEU^H 133 51.67 11.96 49.99 52.02 11.08 50.30 50.79 13.54 51.72 50.37 14.69 51.73 50.47 12.60 50.55 49.45 11.54 51.00 3 0 23.97-999 ?-999 ?-999 ? O4 SO4 H 202 mGLY^H 134 51.53 13.05 52.70 51.82 12.10 52.56 52.75 13.09 54.85 53.34 12.07 54.51 51.87 13.84 53.87-999.99-999.99-999.99 1 0 25.35-999 ?-999 ?-999 ? O3 GOL G 203 mLEU^H 135 52.78 13.55 56.09 52.15 14.31 56.25 53.00 13.06 58.48 52.35 14.05 58.81 53.67 13.00 57.12 54.92 13.89 57.13 3 0 22.02-999 ?-999 ?-999 ? O3 GOL G 203 mSER^H 136 53.15 12.00 59.28 53.69 11.26 58.87 53.59 11.47 61.62 54.05 10.34 61.54 52.56 11.94 60.62 51.37 10.96 60.68 2 0 18.84-999 ?-999 ?-999 ? O3 GOL G 203 mASP~H 137 53.95 12.35 62.56 53.52 13.24 62.46 54.15 12.24 64.90 52.98 12.63 64.87 54.90 12.02 63.62 56.17 12.87 63.55 2 0 16.52-999 ?-999 ?-999 ? O3 GOL G 203 mALA~H 138 54.82 11.98 66.02 55.76 11.67 65.88 53.70 13.58 67.56 52.76 13.76 68.31 54.22 12.15 67.33 55.20 11.74 68.42 2 0 14.56-999 ?-999 ?-999 ? O3 GOL G 203 mGLY~H 139 54.32 14.57 66.93 55.11 14.29 66.40 52.54 16.21 66.33 51.65 16.87 66.88 53.87 15.96 67.03-999.99-999.99-999.99 1 0 18.11-999 ?-999 ?-999 ? O3 GOL G 203 mVAL~H 140 52.40 15.69 65.12 53.22 15.24 64.77 50.02 15.11 65.12 48.97 15.69 65.34 51.15 15.80 64.37 51.27 15.21 62.93 3 0 19.71-999 ?-999 ?-999 ? O3 GOL G 203 mILE~H 141 50.25 13.87 65.54 51.17 13.53 65.33 48.85 13.81 67.54 47.67 13.88 67.88 49.22 13.11 66.24 49.67 11.64 66.54 3 0 17.22-999 ?-999 ?-999 ? O3 GOL G 203 mLYS~H 142 49.84 14.35 68.24 50.75 14.25 67.83 48.67 16.21 69.32 47.77 16.42 70.12 49.59 15.02 69.51 50.89 15.44 70.19 2 0 17.45-999 ?-999 ?-999 ? O3 GOL G 203 mASN~H 143 48.89 16.97 68.25 49.69 16.71 67.70 46.61 17.63 67.76 45.69 18.23 68.28 48.03 18.11 67.95 48.48 18.86 66.69 2 0 18.10-999 ?-999 ?-999 ? O4 SO4 H 201 mTRP~H 144 46.43 16.53 67.03 47.27 16.12 66.68 44.45 15.63 68.12 43.30 16.01 68.39 45.10 16.00 66.79 45.12 14.78 65.86 3 0 16.61-999 ?-999 ?-999 ? O4 SO4 H 201 mVAL~H 145 45.19 14.90 68.93 46.09 14.66 68.55 44.31 15.66 71.11 43.25 15.61 71.72 44.75 14.48 70.25 45.87 13.69 70.97 3 0 13.42-999 ?-999 ?-999 ? O4 SO4 H 201 mASP~H 146 45.10 16.72 71.13 45.90 16.66 70.54 43.52 18.61 71.55 42.74 19.00 72.42 44.78 17.88 71.97 45.98 18.82 72.09 2 0 13.23-999 ?-999 ?-999 ? O4 SO4 H 201 mARG~H 147 43.28 18.79 70.25 43.99 18.44 69.64 40.85 18.47 69.85 39.70 18.92 70.00 42.04 19.44 69.81 42.18 20.15 68.46 2 0 13.94-999 ?-999 ?-999 ? O4 SO4 H 201 mALA~H 148 41.10 17.17 69.73 42.07 16.94 69.58 39.55 16.11 71.26 38.36 15.88 71.50 40.03 16.17 69.82 40.50 14.82 69.37 2 0 11.66-999 ?-999 ?-999 ? O1 SO4 H 201 mILE~H 149 40.47 16.31 72.21 41.40 16.41 71.87 39.13 17.52 73.91 38.15 17.36 74.64 40.10 16.35 73.64 41.34 16.45 74.56 3 0 8.71-999 ?-999 ?-999 ? O4 SO4 H 201 mARG~H 150 39.40 18.68 73.32 40.23 18.67 72.76 37.22 19.62 72.75 36.16 19.63 73.37 38.54 19.85 73.49 39.24 21.13 73.00 2 0 10.36-999 ?-999 ?-999 ? O4 SO4 H 201 mGLU~H 151 37.31 19.35 71.45 38.25 19.30 71.12 35.15 18.06 71.00 33.96 18.16 70.73 36.11 19.17 70.59 36.51 18.98 69.11 2 0 11.20-999 ?-999 ?-999 ? O1 SO4 H 201 mGLN~H 152 35.65 17.00 71.61 36.65 17.03 71.74 34.48 16.01 73.55 33.78 15.14 74.09 34.80 15.91 72.05 35.45 14.56 71.73 2 0 7.94-999 ?-999 ?-999 ? O1 SO4 H 201 mASP.H 153 35.00 17.05 74.21 35.56 17.65 73.63 35.18 16.08 76.47 34.47 15.66 77.38 34.77 17.30 75.64 33.29 17.67 75.86 2 0 6.31-999 ?-999 ?-999 ? O1 SO4 H 201 mASN.H 154 36.33 15.51 76.12 36.81 15.97 75.37 37.77 14.76 77.91 38.70 15.52 77.68 36.84 14.33 76.79 37.58 13.45 75.78 2 0 4.02-999 ?-999 ?-999 ? O4 SO4 H 201 mGLY.H 155 37.53 14.26 79.12 36.74 13.64 79.14 39.53 13.66 80.55 39.94 13.50 81.69 38.34 14.59 80.29-999.99-999.99-999.99 1 0 -3.20-999 ?-999 ?-999 ? O4 SO4 H 201s mLEU.H 156 40.10 13.06 79.51 39.70 13.27 78.62 42.52 12.95 79.77 42.57 14.10 79.33 41.22 12.15 79.72 41.26 11.09 78.61 3 0 5.23-999 ?-999 ?-999 ? O4 SO4 H 201 mARG.H 157 43.54 12.36 80.36 43.31 11.48 80.78 45.85 11.88 79.93 45.56 10.68 80.01 44.86 12.94 80.37 45.26 13.61 81.71 2 0 6.04-999 ?-999 ?-999 ? CL CL H 203 mTYR.H 158 46.99 12.31 79.41 47.08 13.31 79.37 49.35 11.94 79.37 49.42 13.04 79.93 48.00 11.40 78.95 47.89 11.20 77.43 3 0 7.98-999 ?-999 ?-999 ? CL CL H 203 mILE^H 159 50.41 11.19 79.10 50.22 10.33 78.63 52.45 12.26 78.28 52.39 11.73 77.18 51.75 11.63 79.49 52.58 10.48 80.09 3 0 10.57-999 ?-999 ?-999 ? CL CL H 203 mALA^H 160 53.10 13.41 78.49 53.05 13.73 79.43 55.21 14.45 77.82 55.46 14.85 78.96 53.80 14.11 77.41 53.08 15.38 77.03 2 0 14.02-999 ?-999 ?-999 ? CL CL H 203 mALA.H 161 56.13 14.29 76.89 55.79 13.91 76.03 57.65 16.08 76.68 57.20 16.43 75.58 57.51 14.65 77.13 58.42 13.75 76.32 2 0 15.42-999 ?-999 ?-999 ? O3 GOL G 203 mALA.H 162 58.25 16.92 77.52 58.49 16.49 78.39 59.72 18.43 76.26 60.58 17.57 76.25 58.52 18.33 77.17 58.78 19.16 78.42 2 0 19.15-999 ?-999 ?-999 ? O3 GOL G 203 mVAL.H 163 59.80 19.52 75.50 59.02 20.14 75.56 62.13 20.07 75.60 61.96 20.79 76.58 60.97 19.73 74.67 60.78 20.89 73.63 3 0 20.78-999 ?-999 ?-999 ? O3 GOL G 203 mPRO.H 164 63.31 19.54 75.32 63.33 18.89 74.56 64.79 21.42 76.09 64.42 22.09 75.13 64.46 19.92 76.15 65.60 19.11 75.52 3 0 22.12-999 ?-999 ?-999 ? O3 GOL G 203 mTHR^H 165 65.47 21.94 77.10 65.70 21.30 77.83 67.13 23.51 77.87 67.63 22.54 78.44 65.83 23.36 77.12 64.83 24.19 77.93 2 0 25.90-999 ?-999 ?-999 ? O3 GOL G 203 mTYR^H 166 67.65 24.74 77.88 67.18 25.41 77.32 68.49 24.76 80.14 67.39 25.09 80.61 68.83 25.04 78.67 69.30 26.48 78.44 3 0 27.45-999 ?-999 ?-999 ? O3 SO4 E 201 mALA.H 167 69.41 24.12 80.84 70.25 23.93 80.34 69.00 24.95 83.08 69.71 25.95 82.92 69.19 23.74 82.23 70.36 22.94 82.76 2 0 28.36-999 ?-999 ?-999 ? O1 GOL G 205 mALA.H 168 68.03 24.87 83.99 67.52 24.01 83.96 68.99 26.11 85.82 69.44 27.22 86.12 67.75 25.93 84.93 66.54 25.57 85.78 2 0 28.50-999 ?-999 ?-999 ? CL CL G 202