REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 22-OCT-08 3EZ0 COMPND UNCHARACTERIZED PROTEIN WITH FERRITIN-LIKE FOLD; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER SP. FB24; SOURCE 3 ORGANISM_TAXID: 290399; SOURCE 4 GENE: YP_832262.1, ARTH_2783; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 21 8 HET MSE A 22 8 HET MSE A 70 8 HET MSE A 78 8 HET MSE A 102 8 HET MSE A 217 8 HET MSE B 21 8 HET MSE B 22 8 HET MSE B 70 8 HET MSE B 78 8 HET MSE B 102 8 HET MSE B 217 8 HET MSE C 21 8 HET MSE C 22 8 HET MSE C 70 8 HET MSE C 78 8 HET MSE C 102 8 HET MSE C 217 8 HET MSE D 21 8 HET MSE D 22 8 HET MSE D 70 8 HET MSE D 78 8 HET MSE D 102 8 HET MSE D 217 8 HET UNL A 500 18 HET TLA B 225 10 HET UNL B 500 22 HET EDO B 226 4 HET UNL D 500 22 HET UNL C 500 22 SITE 1 AC1 8 ARG A 38 ARG B 32 SER B 90 ARG B 93 SITE 1 AC2 7 TYR B 39 ARG B 93 PRO B 94 TYR D 39 SITE 1 AC3 9 MSE A 21 MSE A 22 GLU A 26 GLU A 56 SITE 1 AC4 7 GLU B 26 GLU B 56 HIS B 59 VAL B 110 SITE 1 AC5 11 MSE D 21 MSE D 22 GLY D 25 GLU D 26 SITE 1 AC6 11 MSE C 21 MSE C 22 GLU C 26 GLU C 56 >THR.A 3 24.08 103.45 47.78 23.61 101.66 48.91 23.85 102.56 48.35 2 0 25.53 -999 ? O1 UNL A 500 >SER~A 4 23.94 106.67 49.81 21.71 107.56 49.36 22.83 107.12 49.59 2 0 27.65 -999 ? O1 UNL A 500 >PRO~A 5 25.96 108.50 53.27 24.20 107.21 52.87 25.08 107.85 53.07 3 0 28.28 -999 ? O1 UNL A 500 >ALA~A 6 20.33 108.14 53.17 19.79 109.24 52.26 20.06 108.69 52.72 2 0 26.54 -999 ? O1 UNL A 500 >ASP~A 7 20.40 104.27 50.15 19.73 105.19 48.35 20.07 104.73 49.25 2 0 25.59 -999 ? O1 UNL A 500 >THR~A 8 21.40 102.92 54.24 23.43 102.31 54.50 22.41 102.61 54.37 2 0 23.14 -999 ? O1 UNL A 500 >ALA~A 9 19.73 105.02 56.94 19.81 106.52 57.03 19.77 105.77 56.98 2 0 22.82 -999 ? O1 UNL A 500 >ARG~A 10 14.19 105.30 52.27 15.10 108.31 52.41 14.64 106.81 52.34 2 0 23.73 -999 ? O1 UNL A 500 >TYR~A 11 18.75 98.46 54.64 19.27 95.83 55.38 19.01 97.14 55.01 3 0 16.92 -999 ? O1 UNL A 500 >ASN~A 12 19.14 101.34 59.46 21.15 100.70 59.11 20.14 101.02 59.28 2 0 19.12 -999 ? O1 UNL A 500 >ARG~A 13 14.33 105.75 59.45 12.38 106.33 61.79 13.35 106.04 60.62 2 0 18.41 -999 ? O1 UNL A 500 >PHE~A 14 12.28 99.94 55.20 11.08 101.87 53.61 11.68 100.90 54.40 3 0 15.67 -999 ? O1 UNL A 500 >VAL~A 15 14.97 96.62 59.52 17.01 95.79 59.47 15.99 96.21 59.49 3 0 12.40 -999 ? O1 UNL A 500 >ALA~A 16 13.63 98.44 62.62 13.85 99.93 62.90 13.74 99.18 62.76 2 0 13.18 -999 ? O1 UNL A 500 >ASP~A 17 9.49 98.27 59.98 9.43 100.37 59.74 9.46 99.32 59.86 2 0 12.29 -999 ? O1 UNL A 500 >LEU~A 18 12.02 93.58 60.08 12.27 91.51 59.49 12.14 92.55 59.79 3 0 7.38 -999 ? O1 UNL A 500 >PHE~A 19 14.86 93.85 64.49 17.25 92.66 63.64 16.06 93.25 64.07 3 0 10.34 -999 ? O10 UNL A 500 >GLY~A 20 9.41 95.92 65.79 9.39 95.19 65.37 9.40 95.55 65.58 1 0 8.01 -999 ? O1 UNL A 500 >MET?A 21 6.88 93.51 64.29 5.86 91.64 60.65 6.37 92.58 62.47 2 0 -3.80 -999 ? O1 UNL A 500s >MET?A 22 8.87 90.54 65.52 12.47 89.63 63.29 10.67 90.09 64.40 2 0 -5.85 -999 ? O1 UNL A 500s >ALA~A 23 9.28 91.94 69.07 9.99 93.23 69.43 9.63 92.59 69.25 2 0 8.36 -999 ? O1 UNL A 500 >TYR~A 24 3.38 93.81 69.47 1.00 93.99 70.94 2.19 93.90 70.20 3 0 9.54 -999 ? O3 UNL A 500 >GLY~A 25 4.73 89.14 67.91 5.19 89.35 68.58 4.96 89.25 68.25 1 0 4.05 -999 ? O3 UNL A 500 >GLU~A 26 9.18 87.13 69.11 11.04 88.04 68.52 10.11 87.59 68.81 2 0 -3.54 -999 ? O10 UNL A 500s >LEU~A 27 5.66 90.96 73.57 5.50 92.06 75.46 5.58 91.51 74.51 3 0 10.26 -999 ? O7 UNL A 500 >SER~A 28 2.08 88.56 72.54 1.41 90.37 71.12 1.75 89.47 71.83 2 0 7.75 -999 ? O6 UNL A 500 >ALA~A 29 2.93 84.91 71.89 3.93 84.41 70.83 3.43 84.66 71.36 2 0 4.69 -999 ? O7 UNL A 500 >PHE~A 30 5.64 85.91 77.37 5.43 86.26 80.14 5.54 86.09 78.75 3 0 11.19 -999 ? O11 UNL A 500 >GLU~A 31 1.81 88.73 77.13 1.40 90.75 76.58 1.60 89.74 76.86 2 0 12.16 -999 ? O6 UNL A 500 >ARG~A 32 -3.00 85.87 73.17 -3.74 86.29 76.18 -3.37 86.08 74.68 2 0 12.20 -999 ? O2 EDO B 226 >PHE~A 33 2.39 80.47 73.31 2.53 80.58 70.51 2.46 80.53 71.91 3 0 7.58 -999 ? O7 UNL A 500 >SER~A 34 1.61 81.27 79.13 1.79 83.68 79.43 1.70 82.48 79.28 2 0 13.30 -999 ? O7 UNL A 500 >ALA~A 35 -2.13 81.94 79.70 -2.94 83.14 79.15 -2.54 82.54 79.43 2 0 10.79 -999 ? O2 TLA B 225 >ASP~A 36 -2.67 78.78 76.09 -3.83 80.08 74.80 -3.25 79.43 75.44 2 0 13.12 -999 ? O2 TLA B 225 >ALA~A 37 -0.69 76.62 79.57 0.75 77.03 80.00 0.03 76.82 79.78 2 0 12.66 -999 ? O2 TLA B 225 >ARG~A 38 -4.08 79.74 84.65 -7.00 79.37 85.60 -5.54 79.55 85.12 2 0 -3.06 -999 ? O2 TLA B 225s >TYR.A 39 -6.95 76.66 80.08 -8.06 79.08 80.89 -7.51 77.87 80.49 3 0 6.52 -999 ? O2 TLA B 225 >SER.A 40 -3.44 71.63 80.12 -1.53 70.93 81.45 -2.48 71.28 80.78 2 0 12.83 -999 ? O2 TLA B 225 >PRO.A 41 -4.01 67.75 78.31 -4.72 68.78 80.16 -4.37 68.26 79.23 3 0 14.24 -999 ? O2 TLA B 225 >THR.A 42 -2.37 66.86 82.72 -1.71 65.32 81.41 -2.04 66.09 82.07 2 0 16.93 -999 ? O2 TLA B 225 >LEU.A 43 0.31 67.77 86.61 0.95 69.10 88.16 0.63 68.43 87.39 3 0 14.39 -999 ? O4 TLA B 225 >HIS.A 44 3.80 64.88 81.48 5.16 64.29 80.00 4.48 64.58 80.74 3 0 21.03 -999 ? C9 UNL B 500 >ASP~A 45 0.46 68.58 79.24 0.59 66.77 78.26 0.52 67.67 78.75 2 0 18.24 -999 ? O2 TLA B 225 >ARG~A 46 -0.71 73.16 83.90 -1.07 73.94 86.83 -0.89 73.55 85.37 2 0 9.47 -999 ? O4 TLA B 225 >ALA~A 47 5.27 72.95 81.17 6.43 72.18 81.81 5.85 72.56 81.49 2 0 14.92 -999 ? O11 UNL B 500 >VAL~A 48 4.86 72.29 77.43 3.98 70.62 76.23 4.42 71.45 76.83 3 0 15.77 -999 ? O11 UNL A 500 >LEU~A 49 1.88 75.94 76.43 0.82 75.45 74.60 1.35 75.70 75.52 3 0 13.32 -999 ? O7 UNL A 500 >GLY~A 50 5.13 77.44 79.49 5.44 77.05 78.82 5.29 77.25 79.15 1 0 13.41 -999 ? O11 UNL A 500 >ARG~A 51 10.24 73.04 78.34 8.80 70.73 79.80 9.52 71.89 79.07 2 0 17.01 -999 ? O11 UNL B 500 >ILE~A 52 6.81 77.44 73.25 5.91 76.80 72.54 6.36 77.12 72.90 3 0 8.63 -999 ? O11 UNL A 500 >ALA~A 53 6.16 80.93 76.25 5.16 80.89 77.41 5.66 80.91 76.83 2 0 10.32 -999 ? O11 UNL A 500 >VAL~A 54 9.50 81.59 77.95 10.43 81.08 79.85 9.97 81.34 78.90 3 0 10.56 -999 ? O11 UNL A 500 >VAL~A 55 11.52 81.09 74.73 12.11 79.41 73.44 11.81 80.25 74.09 3 0 6.83 -999 ? O11 UNL A 500 >GLU~A 56 7.21 82.52 72.10 7.99 82.74 70.17 7.60 82.63 71.14 2 0 -2.58 -999 ? O11 UNL A 500s >PHE~A 57 9.61 87.44 78.06 9.83 89.93 79.30 9.72 88.68 78.68 3 0 11.16 -999 ? O11 UNL A 500 >ARG~A 58 16.44 82.70 75.73 16.18 80.46 73.57 16.31 81.58 74.65 2 0 8.77 -999 ? O11 UNL A 500 >HIS~A 59 12.87 84.19 70.50 13.29 82.18 70.06 13.08 83.19 70.28 3 0 -3.77 -999 ? O11 UNL A 500s >TYR~A 60 9.94 90.96 74.07 9.68 93.47 75.21 9.81 92.22 74.64 3 0 10.32 -999 ? O11 UNL A 500 >GLU~A 61 13.49 90.27 77.28 14.15 89.70 79.15 13.82 89.98 78.22 2 0 12.82 -999 ? O11 UNL A 500 >LEU~A 62 17.18 88.54 71.78 18.48 87.90 70.15 17.83 88.22 70.96 3 0 9.49 -999 ? O11 UNL A 500 >VAL~A 63 15.07 91.84 69.59 13.63 91.14 68.12 14.35 91.49 68.85 3 0 7.96 -999 ? O10 UNL A 500 >SER~A 64 14.17 94.69 71.96 12.04 94.53 73.12 13.11 94.61 72.54 2 0 11.50 -999 ? O10 UNL A 500 >ALA~A 65 17.87 95.01 72.94 18.73 93.98 73.66 18.30 94.49 73.30 2 0 14.28 -999 ? O10 UNL A 500 >ARG~A 66 20.74 94.42 66.96 22.72 93.28 64.84 21.73 93.85 65.90 2 0 15.21 -999 ? O10 UNL A 500 >LEU~A 67 14.89 97.82 68.86 13.44 97.50 67.22 14.17 97.66 68.04 3 0 12.55 -999 ? O1 UNL A 500 >ALA~A 69 21.45 99.19 70.25 22.09 97.81 70.09 21.77 98.50 70.17 2 0 17.82 -999 ? O10 UNL A 500 >MET?A 70 20.45 100.54 66.85 18.27 97.75 64.29 19.36 99.15 65.57 2 0 14.65 -999 ? O1 UNL A 500 >GLY~A 71 19.41 103.72 68.79 18.89 103.17 68.49 19.15 103.45 68.64 1 0 20.37 -999 ? O1 UNL A 500 >ILE~A 72 15.30 102.02 67.05 14.61 102.71 65.81 14.95 102.36 66.43 3 0 16.17 -999 ? O1 UNL A 500 >ASP~A 73 12.12 104.29 71.11 11.04 104.07 72.89 11.58 104.18 72.00 2 0 18.59 -999 ? O1 UNL A 500 >ALA~A 74 11.53 99.50 71.06 11.90 98.53 72.17 11.72 99.01 71.62 2 0 14.23 -999 ? O1 UNL A 500 >GLU~A 75 7.45 100.51 74.49 9.32 100.15 75.42 8.38 100.33 74.96 2 0 16.90 -999 ? O1 UNL A 500 >ASP~A 76 8.75 104.23 68.82 8.40 105.79 70.09 8.57 105.01 69.45 2 0 18.38 -999 ? O1 UNL A 500 >ALA~A 77 8.98 100.48 66.59 10.39 99.87 66.60 9.68 100.18 66.59 2 0 12.12 -999 ? O1 UNL A 500 >MET?A 78 6.41 97.96 67.90 7.41 95.54 71.31 6.91 96.75 69.60 2 0 10.59 -999 ? O1 UNL A 500 >LEU~A 79 3.33 101.75 68.32 3.29 102.89 70.17 3.31 102.32 69.25 3 0 15.15 -999 ? O1 UNL A 500 >PRO~A 80 4.46 101.33 63.97 2.79 100.20 64.94 3.63 100.76 64.46 3 0 12.35 -999 ? O1 UNL A 500 >PHE~A 81 4.26 96.02 63.39 6.07 97.10 61.63 5.16 96.56 62.51 3 0 7.85 -999 ? O1 UNL A 500 >GLN~A 82 -0.92 97.03 69.93 -0.53 98.22 71.65 -0.72 97.63 70.79 2 0 14.56 -999 ? O1 UNL A 500 >ALA~A 83 -3.51 96.40 66.15 -4.06 97.57 65.34 -3.79 96.99 65.74 2 0 14.00 -999 ? O1 UNL A 500 >ALA~A 84 -2.78 93.69 63.52 -1.77 93.86 62.35 -2.27 93.78 62.94 2 0 9.83 -999 ? O1 UNL A 500 >VAL~A 85 -1.13 91.26 66.01 0.97 90.97 66.61 -0.08 91.12 66.31 3 0 7.48 -999 ? O6 UNL A 500 >ASP~A 86 -4.25 93.18 69.31 -2.79 93.80 70.71 -3.52 93.49 70.01 2 0 12.16 -999 ? O6 UNL A 500 >TYR~A 87 -8.00 91.91 63.96 -10.36 91.24 62.63 -9.18 91.57 63.30 3 0 14.29 -999 ? O18 UNL A 500 >PHE~A 88 -3.18 86.40 64.32 -2.35 83.74 64.33 -2.76 85.07 64.32 3 0 7.73 -999 ? O6 UNL A 500 >HIS~A 89 -2.85 86.75 69.37 -0.94 85.93 69.09 -1.89 86.34 69.23 3 0 7.35 -999 ? O6 UNL A 500 >SER~A 90 -8.64 87.96 69.00 -9.39 89.86 67.67 -9.01 88.91 68.33 2 0 14.88 -999 ? O6 UNL A 500 >ARG~A 91 -11.27 87.92 63.96 -13.40 86.40 62.35 -12.34 87.16 63.15 2 0 14.03 -999 ? O20 UNL C 500 >THR~A 92 -7.73 82.87 66.91 -5.88 83.27 65.83 -6.81 83.07 66.37 2 0 10.82 -999 ? O6 UNL A 500 >ARG~A 93 -11.50 85.31 71.55 -11.17 88.41 71.52 -11.34 86.86 71.54 2 0 15.14 -999 ? O2 EDO B 226 >PRO~A 94 -6.51 79.34 72.37 -8.40 79.39 71.19 -7.46 79.36 71.78 3 0 14.69 -999 ? O6 UNL A 500 >ALA~A 95 -11.40 76.58 72.56 -12.38 75.82 71.67 -11.89 76.20 72.11 2 0 15.02 -999 ? O1 TLA B 225 >ASP~A 96 -9.79 72.84 74.49 -9.17 71.60 72.88 -9.48 72.22 73.68 2 0 15.53 -999 ? O2 TLA B 225 >TRP~A 97 -2.86 73.39 77.20 -1.18 70.15 75.80 -2.02 71.77 76.50 3 0 14.71 -999 ? O2 TLA B 225 >TYR~A 98 -5.95 68.80 72.65 -5.57 66.78 74.56 -5.76 67.79 73.61 3 0 17.66 -999 ? O2 TLA B 225 >GLU~A 99 -8.51 74.01 69.19 -10.38 74.93 68.87 -9.44 74.47 69.03 2 0 18.03 -999 ? O2 TLA B 225 >SER~A 100 -3.59 76.16 71.97 -4.73 77.13 73.81 -4.16 76.64 72.89 2 0 13.77 -999 ? O2 TLA B 225 >LEU~A 101 -1.11 72.05 71.74 0.42 70.50 72.02 -0.34 71.27 71.88 3 0 15.75 -999 ? O7 UNL A 500 >MET?A 102 -1.84 73.56 67.59 -2.42 72.12 64.53 -2.13 72.84 66.06 2 0 15.16 -999 ? O6 UNL A 500 >LYS~A 103 -1.70 77.39 67.47 -4.03 82.86 69.69 -2.86 80.12 68.58 2 0 9.76 -999 ? O6 UNL A 500 >ALA~A 104 1.78 77.34 69.13 2.16 76.70 70.46 1.97 77.02 69.79 2 0 9.66 -999 ? O7 UNL A 500 >TYR~A 105 2.97 72.60 65.18 4.11 71.15 63.05 3.54 71.87 64.12 3 0 12.88 -999 ? O8 UNL A 500 >VAL~A 106 1.47 76.66 63.53 -0.51 76.78 62.49 0.48 76.72 63.01 3 0 10.16 -999 ? O6 UNL A 500 >ILE~A 107 2.48 80.82 66.00 1.95 82.02 66.71 2.22 81.42 66.35 3 0 -4.70 -999 ? O6 UNL A 500s >ASP~A 108 6.52 77.20 66.42 8.40 77.17 67.36 7.46 77.18 66.89 2 0 6.09 -999 ? O12 UNL A 500 >THR~A 109 6.72 76.70 62.13 5.54 74.90 62.32 6.13 75.80 62.23 2 0 10.14 -999 ? O8 UNL A 500 >VAL~A 110 5.47 79.50 59.94 3.53 80.21 59.22 4.50 79.85 59.58 3 0 5.58 -999 ? O17 UNL A 500 >SER~A 111 7.71 82.06 61.76 8.16 81.43 64.07 7.94 81.74 62.91 2 0 -3.53 -999 ? O12 UNL A 500s >ALA~A 112 10.78 79.79 61.33 10.96 78.35 61.88 10.87 79.07 61.60 2 0 6.45 -999 ? O12 UNL A 500 >ASP~A 113 8.66 79.00 56.97 8.49 76.90 56.81 8.57 77.95 56.89 2 0 9.72 -999 ? O17 UNL A 500 >PHE~A 114 8.86 85.46 58.05 9.29 88.19 58.07 9.08 86.82 58.06 3 0 4.05 -999 ? O14 UNL A 500 >TYR~A 115 12.54 84.16 61.44 11.00 85.53 63.33 11.77 84.84 62.39 3 0 -4.60 -999 ? O10 UNL A 500s >ARG~A 116 14.76 77.58 57.38 12.63 76.53 59.38 13.69 77.06 58.38 2 0 9.76 -999 ? O12 UNL A 500 >ALA~A 117 12.97 83.28 53.70 11.47 83.40 53.53 12.22 83.34 53.62 2 0 9.23 -999 ? O17 UNL A 500 >ILE~A 118 13.11 87.76 55.63 12.47 88.09 56.64 12.79 87.92 56.13 3 0 8.19 -999 ? O14 UNL A 500 >SER~A 119 17.39 85.86 55.83 19.13 84.26 56.43 18.26 85.06 56.13 2 0 13.40 -999 ? O12 UNL A 500 >ARG~A 120 16.96 82.96 50.61 15.38 84.60 48.54 16.17 83.78 49.57 2 0 15.21 -999 ? O17 UNL A 500 >TYR~A 121 15.36 89.29 50.51 14.11 87.67 48.59 14.73 88.48 49.55 3 0 14.33 -999 ? O14 UNL A 500 >VAL~A 122 19.05 91.26 54.95 17.66 90.64 56.51 18.35 90.95 55.73 3 0 13.65 -999 ? O13 UNL A 500 >ASP~A 123 23.03 93.34 56.66 22.11 93.80 58.51 22.57 93.57 57.58 2 0 16.85 -999 ? O1 UNL A 500 >ALA~A 124 24.81 89.49 57.97 26.32 89.33 57.68 25.56 89.41 57.83 2 0 19.12 -999 ? O10 UNL A 500 >GLY~A 125 24.22 91.26 61.30 23.63 91.00 60.79 23.93 91.13 61.04 1 0 16.40 -999 ? O10 UNL A 500 >THR~A 126 20.41 91.18 60.96 18.94 92.54 60.12 19.68 91.86 60.54 2 0 13.14 -999 ? O1 UNL A 500 >ARG~A 127 22.56 85.53 56.99 23.15 87.54 54.68 22.85 86.54 55.83 2 0 17.71 -999 ? O13 UNL A 500 >ASP~A 128 23.93 87.79 63.23 25.54 86.67 64.00 24.73 87.23 63.62 2 0 15.86 -999 ? O12 UNL A 500 >VAL~A 129 19.95 88.07 65.14 19.21 89.99 65.89 19.58 89.03 65.52 3 0 10.46 -999 ? O10 UNL A 500 >ILE~A 130 17.03 86.27 61.68 16.01 86.55 60.66 16.52 86.41 61.17 3 0 8.63 -999 ? O10 UNL A 500 >GLU~A 131 20.64 82.52 61.15 22.44 82.88 60.06 21.54 82.70 60.61 2 0 13.68 -999 ? O12 UNL A 500 >GLN~A 132 21.60 84.65 67.99 22.21 86.32 69.17 21.91 85.49 68.58 2 0 12.67 -999 ? O12 UNL A 500 >ILE~A 133 15.02 84.71 66.86 14.19 85.85 66.98 14.61 85.28 66.92 3 0 -4.79 -999 ? O10 UNL A 500s >GLN~A 134 15.16 79.97 62.42 15.80 80.60 60.50 15.48 80.29 61.46 2 0 8.39 -999 ? O12 UNL A 500 >ALA~A 135 13.24 77.81 66.20 11.73 77.64 66.00 12.48 77.73 66.10 2 0 5.42 -999 ? O12 UNL A 500 >ASP~A 137 15.01 70.51 63.71 16.25 71.54 62.31 15.63 71.02 63.01 2 0 13.43 -999 ? O12 UNL A 500 >THR~A 139 11.80 72.30 69.57 12.37 74.26 70.24 12.08 73.28 69.90 2 0 9.63 -999 ? O12 UNL A 500 >THR~A 140 9.14 72.25 66.89 8.92 73.25 65.01 9.03 72.75 65.95 2 0 9.82 -999 ? O12 UNL A 500 >VAL~A 142 8.27 68.33 70.59 9.21 68.79 72.53 8.74 68.56 71.56 3 0 15.28 -999 ? O12 UNL A 500 >LEU~A 143 4.87 71.67 69.43 5.11 73.55 70.55 4.99 72.61 69.99 3 0 11.91 -999 ? O8 UNL A 500 >ARG~A 144 5.88 66.67 63.51 6.47 64.71 61.21 6.18 65.69 62.36 2 0 19.28 -999 ? O12 UNL A 500 >GLU~A 145 6.15 63.27 70.06 5.30 61.60 69.15 5.73 62.43 69.61 2 0 22.02 -999 ? O12 UNL A 500 >ARG~A 146 1.64 66.07 74.28 -1.26 65.21 74.94 0.19 65.64 74.61 2 0 20.09 -999 ? O2 TLA B 225 >LEU~A 147 0.10 67.96 67.48 -0.68 69.96 67.32 -0.29 68.96 67.40 3 0 16.88 -999 ? O8 UNL A 500 >ARG~A 148 3.01 61.03 65.49 2.19 59.38 67.98 2.60 60.21 66.74 2 0 24.90 -999 ? O12 UNL A 500 >SER~A 149 -0.06 61.73 70.03 0.68 61.00 72.21 0.31 61.36 71.12 2 0 24.43 -999 ? O8 UNL A 500 >ALA~A 150 -3.27 63.63 70.84 -3.37 65.18 71.08 -3.32 64.40 70.96 2 0 21.80 -999 ? O2 TLA B 225 >LEU~A 151 -4.07 63.53 66.03 -4.41 65.44 65.11 -4.24 64.48 65.57 3 0 22.75 -999 ? O6 UNL A 500 >ALA~A 152 -3.68 59.32 67.59 -2.26 58.85 67.83 -2.97 59.08 67.71 2 0 26.87 -999 ? O8 UNL A 500 >ASP~A 153 -5.07 59.56 72.23 -3.02 59.11 72.62 -4.05 59.34 72.43 2 0 25.35 -999 ? O2 TLA B 225 >ASP~A 154 -9.10 62.05 70.82 -11.16 62.69 70.78 -10.13 62.37 70.80 2 0 22.78 -999 ? O2 TLA B 225 >PRO~A 155 -11.93 58.66 67.81 -10.39 60.27 67.30 -11.16 59.47 67.56 3 0 27.33 -999 ? O2 TLA B 225 >ARG~A 156 -15.98 62.34 69.39 -14.81 63.41 72.09 -15.40 62.87 70.74 2 0 21.55 -999 ? O1 TLA B 225 >LEU~A 157 -8.81 65.22 68.26 -7.76 66.63 69.56 -8.28 65.93 68.91 3 0 22.03 -999 ? O2 TLA B 225 >ALA~A 158 -8.64 65.56 63.80 -8.46 64.29 62.96 -8.55 64.92 63.38 2 0 22.70 -999 ? O22 UNL C 500 >SER~A 159 -11.64 67.14 62.11 -13.90 67.31 61.28 -12.77 67.23 61.69 2 0 19.00 -999 ? O21 UNL C 500 >ARG~A 160 -12.85 71.00 68.28 -10.79 70.63 70.52 -11.82 70.81 69.40 2 0 18.06 -999 ? O2 TLA B 225 >LEU~A 161 -6.84 69.95 65.11 -6.39 70.10 67.18 -6.62 70.03 66.14 3 0 19.09 -999 ? O6 UNL A 500 >ALA~A 162 -8.09 70.59 60.67 -8.68 69.45 59.81 -8.38 70.02 60.24 2 0 16.86 -999 ? O22 UNL C 500 >LEU~A 163 -12.00 73.25 61.41 -13.84 74.40 61.33 -12.92 73.83 61.37 3 0 14.75 -999 ? O21 UNL C 500 >TRP~A 164 -6.40 74.99 66.18 -7.90 78.49 67.11 -7.15 76.74 66.65 3 0 14.70 -999 ? O6 UNL A 500 >GLY~A 165 -5.47 74.79 61.22 -6.19 75.16 61.06 -5.83 74.98 61.14 1 0 13.68 -999 ? O18 UNL A 500 >ARG~A 166 -9.31 74.21 55.62 -10.19 71.50 56.83 -9.75 72.85 56.22 2 0 13.09 -999 ? O22 UNL C 500 >ARG~A 167 -10.49 80.49 63.46 -12.91 82.45 63.70 -11.70 81.47 63.58 2 0 14.81 -999 ? O21 UNL C 500 >LEU~A 168 -4.21 79.04 62.56 -4.17 78.47 64.70 -4.19 78.75 63.63 3 0 11.00 -999 ? O18 UNL A 500 >LEU~A 169 -3.72 79.03 57.16 -2.43 79.06 55.41 -3.07 79.04 56.28 3 0 8.71 -999 ? O18 UNL A 500 >GLY~A 170 -6.55 82.38 56.95 -6.05 82.48 57.57 -6.30 82.43 57.26 1 0 9.71 -999 ? O18 UNL A 500 >GLU~A 171 -8.11 84.18 61.50 -9.50 85.63 60.88 -8.80 84.91 61.19 2 0 12.43 -999 ? O18 UNL A 500 >ALA~A 172 -2.45 85.04 59.57 -1.48 83.91 59.88 -1.96 84.48 59.73 2 0 4.70 -999 ? O18 UNL A 500 >LEU~A 173 -3.29 84.59 54.79 -2.37 82.90 53.75 -2.83 83.74 54.27 3 0 6.84 -999 ? O18 UNL A 500 >THR~A 174 -5.31 88.33 56.33 -7.40 88.35 56.79 -6.36 88.34 56.56 2 0 10.52 -999 ? O18 UNL A 500 >GLN~A 175 -4.17 89.88 60.99 -5.30 91.66 60.57 -4.73 90.77 60.78 2 0 10.39 -999 ? O18 UNL A 500 >ALA~A 176 0.09 89.65 56.62 0.56 88.32 56.03 0.33 88.99 56.33 2 0 4.13 -999 ? O18 UNL A 500 >GLN~A 177 -2.41 89.55 52.10 -1.16 89.91 50.37 -1.79 89.73 51.24 2 0 9.71 -999 ? O18 UNL A 500 >ARG~A 178 -4.74 94.88 59.46 -6.12 95.77 62.07 -5.43 95.33 60.76 2 0 14.13 -999 ? O18 UNL A 500 >VAL~A 179 0.44 94.82 57.25 1.72 94.07 58.84 1.08 94.45 58.05 3 0 9.19 -999 ? O18 UNL A 500 >SER~A 180 1.81 94.98 53.67 3.34 93.28 52.93 2.58 94.13 53.30 2 0 9.46 -999 ? O18 UNL A 500 >GLU~A 182 -3.61 99.32 56.97 -4.63 98.74 58.71 -4.12 99.03 57.84 2 0 15.20 -999 ? O18 UNL A 500 >HIS~A 183 3.66 100.51 58.94 5.37 101.48 59.70 4.52 101.00 59.32 3 0 12.88 -999 ? O1 UNL A 500 >ALA~A 184 4.85 98.33 54.39 4.60 98.17 52.92 4.73 98.25 53.66 2 0 13.93 -999 ? O18 UNL A 500 >PHE~A 185 8.48 96.58 57.19 7.43 94.41 58.60 7.96 95.49 57.90 3 0 8.52 -999 ? O1 UNL A 500 >LEU~A 186 7.54 93.18 53.72 7.13 91.86 55.40 7.33 92.52 54.56 3 0 8.73 -999 ? O14 UNL A 500 >GLY~A 187 8.52 95.05 49.86 9.02 95.36 50.43 8.77 95.21 50.14 1 0 13.84 -999 ? O17 UNL A 500 >SER~A 188 11.38 97.49 50.43 10.11 99.51 50.90 10.75 98.50 50.67 2 0 16.55 -999 ? O1 UNL A 500 >LEU~A 189 13.26 94.12 53.42 13.90 94.84 55.38 13.58 94.48 54.40 3 0 12.45 -999 ? O1 UNL A 500 >ILE~A 190 11.08 91.42 49.37 11.13 89.86 49.48 11.11 90.64 49.42 3 0 12.77 -999 ? O17 UNL A 500 >ALA~A 196 3.82 97.88 44.06 2.93 98.65 43.10 3.37 98.26 43.58 2 0 20.02 -999 ? O18 UNL A 500 >ALA~A 197 5.78 95.32 41.97 6.70 95.68 40.78 6.24 95.50 41.37 2 0 20.55 -999 ? O18 UNL A 500 >ALA~A 198 7.80 94.56 45.14 8.67 95.58 45.86 8.24 95.07 45.50 2 0 17.03 -999 ? O17 UNL A 500 >LYS~A 199 4.53 93.90 47.01 3.12 98.39 50.53 3.82 96.15 48.77 2 0 15.05 -999 ? O18 UNL A 500 >GLU~A 200 3.34 89.93 42.39 2.78 90.16 40.39 3.06 90.05 41.39 2 0 18.34 -999 ? O18 UNL A 500 >VAL~A 202 6.11 89.66 49.05 5.93 91.22 50.61 6.02 90.44 49.83 3 0 10.27 -999 ? O18 UNL A 500 >SER~A 203 3.04 87.64 47.94 1.29 89.19 47.39 2.16 88.41 47.67 2 0 11.43 -999 ? O18 UNL A 500 >GLY~A 204 5.28 84.96 46.45 5.24 85.26 47.22 5.26 85.11 46.84 1 0 11.95 -999 ? O18 UNL A 500 >LEU~A 205 7.76 85.78 50.55 8.70 85.92 52.54 8.23 85.85 51.54 3 0 8.26 -999 ? O17 UNL A 500 >ILE~A 206 2.59 85.61 51.64 1.58 86.49 52.39 2.09 86.05 52.02 3 0 6.13 -999 ? O18 UNL A 500 >ALA~A 207 2.34 81.79 49.33 2.15 81.97 47.84 2.25 81.88 48.58 2 0 10.82 -999 ? O18 UNL A 500 >GLY~A 208 5.51 79.75 49.93 4.93 80.02 50.47 5.22 79.88 50.20 1 0 10.34 -999 ? O18 UNL A 500 >LEU~A 209 4.60 81.13 54.54 6.18 82.45 55.19 5.39 81.79 54.87 3 0 5.36 -999 ? O17 UNL A 500 >ALA~A 210 1.11 78.82 53.02 0.18 79.52 52.07 0.64 79.17 52.54 2 0 8.75 -999 ? O18 UNL A 500 >GLU~A 211 3.11 74.84 48.67 1.18 74.09 48.29 2.14 74.47 48.48 2 0 15.01 -999 ? O22 UNL C 500 >LYS~A 212 4.75 74.57 53.69 9.35 76.92 51.49 7.05 75.74 52.59 2 0 12.26 -999 ? O17 UNL A 500 >HIS~A 213 -0.12 75.98 57.32 -1.82 75.65 58.50 -0.97 75.81 57.91 3 0 10.22 -999 ? O18 UNL A 500 >SER~A 214 -0.22 72.77 54.18 -1.60 72.24 52.28 -0.91 72.50 53.23 2 0 14.35 -999 ? O22 UNL C 500 >ARG~A 216 5.15 72.49 59.37 5.41 75.33 58.18 5.28 73.91 58.77 2 0 10.11 -999 ? O17 UNL A 500 >MET?A 217 -1.05 69.68 58.12 -2.33 72.21 60.11 -1.69 70.94 59.11 2 0 14.22 -999 ? O18 UNL A 500 >THR~A 218 -1.14 66.63 55.83 -1.06 66.46 53.66 -1.10 66.54 54.75 2 0 19.11 -999 ? O22 UNL C 500 >GLN~A 219 3.78 65.35 56.58 5.74 66.15 56.46 4.76 65.75 56.52 2 0 19.39 -999 ? O17 UNL A 500 >LEU~A 220 -0.91 66.72 61.71 0.29 67.56 63.29 -0.31 67.14 62.50 3 0 18.97 -999 ? O8 UNL A 500 >GLY~A 221 -3.24 63.56 58.90 -3.25 64.36 59.11 -3.25 63.96 59.00 1 0 22.38 -999 ? O22 UNL C 500 >LEU~A 222 -5.01 68.00 59.50 -5.05 68.00 61.76 -5.03 68.00 60.63 3 0 19.17 -999 ? O18 UNL A 500 >SER~B 4 20.86 55.50 109.06 18.68 55.56 110.11 19.77 55.53 109.58 2 0 28.24 -999 ? O13 UNL B 500 >PRO~B 5 21.38 52.99 105.52 20.15 54.79 106.07 20.76 53.89 105.79 3 0 29.15 -999 ? O1 UNL B 500 >ALA~B 6 16.27 54.70 106.76 15.84 53.81 107.91 16.06 54.25 107.34 2 0 27.84 -999 ? O13 UNL B 500 >ASP~B 7 17.06 58.60 109.62 16.11 57.99 111.38 16.59 58.29 110.50 2 0 25.72 -999 ? O13 UNL B 500 >THR~B 8 17.98 59.50 105.24 19.99 59.13 104.48 18.98 59.32 104.86 2 0 24.03 -999 ? O1 UNL B 500 >ALA~B 9 15.12 58.07 103.13 14.76 56.59 103.10 14.94 57.33 103.11 2 0 23.86 -999 ? O13 UNL B 500 >TYR~B 11 16.30 64.69 105.47 17.30 67.18 104.66 16.80 65.94 105.07 3 0 17.17 -999 ? O1 UNL B 500 >ASN~B 12 15.43 61.81 100.75 17.54 62.04 100.95 16.49 61.92 100.85 2 0 19.64 -999 ? O1 UNL B 500 >ARG~B 13 9.11 58.75 101.79 7.71 59.83 104.35 8.41 59.29 103.07 2 0 19.32 -999 ? O13 UNL B 500 >PHE~B 14 9.71 64.75 105.56 8.30 63.00 107.24 9.00 63.87 106.40 3 0 16.39 -999 ? O13 UNL B 500 >VAL~B 15 12.81 67.40 101.07 15.00 67.67 101.09 13.91 67.54 101.08 3 0 13.19 -999 ? O1 UNL B 500 >ALA~B 16 10.88 65.95 98.08 10.65 64.42 97.80 10.76 65.18 97.94 2 0 14.77 -999 ? O1 UNL B 500 >ASP~B 17 7.09 67.05 100.98 6.10 65.17 101.08 6.60 66.11 101.03 2 0 13.39 -999 ? O13 UNL B 500 >LEU~B 18 10.60 71.00 100.79 11.45 72.90 101.38 11.03 71.95 101.09 3 0 8.16 -999 ? O1 UNL B 500 >PHE~B 19 13.00 70.39 96.35 15.62 70.90 97.14 14.31 70.65 96.74 3 0 10.42 -999 ? O10 UNL B 500 >GLY~B 20 7.12 69.64 95.19 7.33 70.34 95.62 7.23 69.99 95.41 1 0 9.18 -999 ? O3 UNL B 500 >MET?B 21 5.45 72.55 96.88 4.64 74.38 100.64 5.04 73.47 98.76 2 0 4.43 -999 ? O13 UNL B 500 >MET?B 22 8.00 75.05 95.72 11.70 74.93 97.98 9.85 74.99 96.85 2 0 5.54 -999 ? O1 UNL B 500 >ALA~B 23 7.89 73.77 92.07 8.34 72.39 91.57 8.12 73.08 91.82 2 0 8.16 -999 ? C9 UNL B 500 >TYR~B 24 1.83 73.03 91.91 -0.52 73.46 90.57 0.65 73.25 91.24 3 0 9.46 -999 ? O3 UNL B 500 >GLY~B 25 3.89 77.27 93.48 4.32 77.01 92.83 4.10 77.14 93.15 1 0 3.96 -999 ? C9 UNL B 500 >GLU~B 26 8.68 78.41 92.32 10.37 77.15 92.69 9.53 77.78 92.51 2 0 -3.51 -999 ? O10 UNL B 500s >LEU~B 27 4.54 75.55 87.84 4.01 74.47 86.01 4.27 75.01 86.92 3 0 10.04 -999 ? C9 UNL B 500 >SER~B 28 1.55 78.51 89.21 0.47 76.74 90.40 1.01 77.62 89.81 2 0 7.76 -999 ? O6 UNL B 500 >ALA~B 29 3.09 81.94 89.90 4.27 82.15 90.81 3.68 82.04 90.35 2 0 4.67 -999 ? O7 UNL B 500 >PHE~B 30 5.25 80.78 84.18 5.10 80.79 81.38 5.17 80.79 82.78 3 0 11.18 -999 ? O11 UNL B 500 >GLU~B 31 0.94 78.87 84.31 0.23 76.94 84.88 0.59 77.91 84.59 2 0 9.94 -999 ? O4 TLA B 225 >ARG~B 32 -3.02 82.12 88.30 -5.60 80.63 88.80 -4.31 81.37 88.55 2 0 -2.92 -999 ? O41 TLA B 225s >PHE~B 33 3.38 86.49 88.89 3.85 86.17 91.68 3.62 86.33 90.28 3 0 7.42 -999 ? O7 UNL B 500 >SER~B 34 1.73 86.39 83.16 1.88 83.97 82.87 1.81 85.18 83.01 2 0 11.92 -999 ? O41 TLA B 225 >ALA~B 35 -2.08 86.42 82.97 -3.01 85.41 83.71 -2.54 85.91 83.34 2 0 7.90 -999 ? O2 EDO B 226 >ASP~B 36 -1.47 90.22 85.99 -2.19 89.07 87.64 -1.83 89.65 86.81 2 0 7.70 -999 ? O2 EDO B 226 >ALA~B 37 -1.04 91.35 81.26 -0.46 90.48 80.15 -0.75 90.91 80.71 2 0 11.53 -999 ? O2 EDO B 226 >ARG~B 38 -7.65 90.69 81.96 -10.73 90.84 82.50 -9.19 90.77 82.23 2 0 4.91 -999 ? O2 EDO B 226 >TYR~B 39 -5.11 93.98 84.93 -7.12 92.27 85.73 -6.12 93.13 85.33 3 0 -6.18 -999 ? O2 EDO B 226s >SER~B 40 -0.60 96.68 81.95 0.89 94.79 81.50 0.14 95.74 81.72 2 0 13.48 -999 ? O2 EDO B 226 >PRO~B 41 -0.16 100.48 83.96 -0.82 99.79 81.94 -0.49 100.14 82.95 3 0 15.45 -999 ? C2 EDO B 226 >THR~B 42 1.52 100.86 78.93 2.96 102.25 79.89 2.24 101.55 79.41 2 0 20.03 -999 ? O2 EDO B 226 >LEU~B 43 3.68 99.05 75.05 3.84 97.66 73.40 3.76 98.36 74.22 3 0 14.89 -999 ? O1 UNL A 500 >HIS~B 44 8.50 100.17 79.87 10.01 99.82 81.28 9.26 100.00 80.57 3 0 20.11 -999 ? O11 UNL A 500 >ASP~B 45 3.46 98.36 82.20 3.81 100.31 82.93 3.63 99.33 82.57 2 0 18.49 -999 ? O2 EDO B 226 >ARG~B 46 1.12 94.79 77.67 0.46 94.03 74.75 0.79 94.41 76.21 2 0 12.90 -999 ? O6 UNL A 500 >ALA~B 47 7.62 93.57 80.05 8.77 94.32 79.43 8.20 93.94 79.74 2 0 15.09 -999 ? O11 UNL A 500 >VAL~B 48 7.35 94.24 83.83 7.11 96.10 85.03 7.23 95.17 84.43 3 0 16.22 -999 ? O11 UNL B 500 >LEU~B 49 3.59 91.19 84.94 2.32 91.44 86.79 2.95 91.32 85.87 3 0 13.10 -999 ? O2 EDO B 226 >GLY~B 50 6.62 89.22 81.99 6.99 89.47 82.67 6.81 89.35 82.33 1 0 13.70 -999 ? O11 UNL B 500 >ARG~B 51 12.89 91.88 82.67 11.97 94.54 81.38 12.43 93.21 82.02 2 0 16.80 -999 ? O11 UNL A 500 >ILE~B 52 7.74 89.44 87.63 7.31 90.34 88.43 7.53 89.89 88.03 3 0 9.92 -999 ? O11 UNL B 500 >ALA~B 53 6.83 85.58 85.45 5.66 85.73 84.45 6.24 85.66 84.95 2 0 10.32 -999 ? O11 UNL B 500 >VAL~B 54 9.77 84.18 83.50 10.69 84.49 81.54 10.23 84.33 82.52 3 0 10.70 -999 ? O11 UNL B 500 >VAL~B 55 11.97 84.19 86.64 13.10 85.60 87.82 12.53 84.89 87.23 3 0 7.02 -999 ? O11 UNL B 500 >GLU~B 56 7.47 83.48 89.39 8.26 83.07 91.29 7.86 83.28 90.34 2 0 -2.75 -999 ? O11 UNL B 500s >PHE~B 57 8.66 78.44 83.24 8.18 76.03 81.94 8.42 77.24 82.59 3 0 11.25 -999 ? O11 UNL B 500 >HIS~B 59 12.93 80.69 90.74 13.68 82.62 91.09 13.30 81.65 90.91 3 0 -3.86 -999 ? O11 UNL B 500s >TYR~B 60 8.53 74.81 87.12 7.91 72.54 85.67 8.22 73.67 86.39 3 0 10.35 -999 ? O11 UNL B 500 >GLU~B 61 12.24 74.97 83.74 13.04 75.78 81.93 12.64 75.38 82.83 2 0 12.74 -999 ? O11 UNL B 500 >LEU~B 62 16.05 75.75 89.22 17.24 76.47 90.84 16.65 76.11 90.03 3 0 9.08 -999 ? O11 UNL B 500 >VAL~B 63 13.52 72.77 91.37 12.37 73.64 92.98 12.94 73.21 92.18 3 0 7.81 -999 ? O10 UNL B 500 >SER~B 64 12.03 70.13 89.03 11.42 71.58 87.14 11.73 70.85 88.08 2 0 11.44 -999 ? O10 UNL B 500 >ALA~B 65 15.56 69.31 87.78 16.56 70.29 87.20 16.06 69.80 87.49 2 0 13.95 -999 ? O10 UNL B 500 >ARG~B 66 18.50 68.99 93.81 20.92 67.95 95.35 19.71 68.47 94.58 2 0 16.26 -999 ? O10 UNL B 500 >LEU~B 67 12.19 66.75 91.84 10.77 67.47 93.35 11.48 67.11 92.60 3 0 13.08 -999 ? O10 UNL B 500 >GLU~B 68 13.30 65.42 86.81 11.95 63.77 86.77 12.63 64.60 86.79 2 0 18.15 -999 ? O10 UNL B 500 >ALA~B 69 18.29 64.22 90.08 19.22 65.42 90.34 18.75 64.82 90.21 2 0 17.79 -999 ? O10 UNL B 500 >MET?B 70 16.91 62.57 93.25 15.57 65.77 96.07 16.24 64.17 94.66 2 0 15.27 -999 ? O10 UNL B 500 >GLY~B 71 14.91 60.15 91.02 14.56 60.76 91.45 14.74 60.45 91.24 1 0 20.73 -999 ? O10 UNL B 500 >ILE~B 72 11.34 62.48 93.04 11.07 62.68 94.41 11.21 62.58 93.72 3 0 17.15 -999 ? O3 UNL B 500 >ASP~B 73 7.83 61.69 88.61 7.34 62.11 86.64 7.59 61.90 87.62 2 0 19.34 -999 ? C9 UNL B 500 >ALA~B 74 8.28 66.28 89.61 8.68 67.43 88.70 8.48 66.85 89.15 2 0 13.85 -999 ? C9 UNL B 500 >GLU~B 75 4.19 65.69 86.32 5.74 65.08 85.06 4.97 65.39 85.69 2 0 17.69 -999 ? C9 UNL B 500 >ASP~B 76 5.03 61.87 91.69 4.33 60.31 90.46 4.68 61.09 91.07 2 0 19.46 -999 ? O3 UNL B 500 >ALA~B 77 5.94 65.38 94.09 7.43 65.76 94.09 6.69 65.57 94.09 2 0 13.22 -999 ? O3 UNL B 500 >MET?B 78 3.85 68.42 93.06 5.29 70.74 89.78 4.57 69.58 91.42 2 0 10.39 -999 ? C9 UNL B 500 >LEU~B 79 0.14 65.31 92.50 -1.73 64.50 91.68 -0.79 64.90 92.09 3 0 16.01 -999 ? O3 UNL B 500 >PRO~B 80 1.57 65.46 96.95 -0.01 66.78 96.05 0.78 66.12 96.50 3 0 13.49 -999 ? O3 UNL B 500 >PHE~B 81 2.18 70.62 97.81 3.70 69.20 99.65 2.94 69.91 98.73 3 0 9.12 -999 ? O13 UNL B 500 >GLN~B 82 -2.98 70.87 91.18 -3.25 69.49 89.56 -3.12 70.18 90.37 2 0 11.26 -999 ? O4 TLA B 225 >ALA~B 83 -5.48 71.71 95.06 -6.26 70.63 95.77 -5.87 71.17 95.42 2 0 11.24 -999 ? O4 TLA B 225 >ALA~B 84 -4.31 74.11 97.77 -3.33 73.72 98.90 -3.82 73.92 98.33 2 0 10.45 -999 ? O13 UNL B 500 >VAL~B 85 -2.17 76.28 95.56 -0.03 76.40 95.00 -1.10 76.34 95.28 3 0 7.37 -999 ? O6 UNL B 500 >ASP~B 86 -5.49 75.28 92.08 -4.13 74.42 90.66 -4.81 74.85 91.37 2 0 6.76 -999 ? O4 TLA B 225 >TYR~B 87 -9.03 76.81 97.38 -11.45 77.28 98.73 -10.24 77.05 98.06 3 0 9.24 -999 ? O3 TLA B 225 >PHE~B 88 -3.13 81.30 97.53 -1.83 83.78 97.63 -2.48 82.54 97.58 3 0 7.77 -999 ? O6 UNL B 500 >HIS~B 89 -2.61 81.23 92.48 -0.61 81.72 92.87 -1.61 81.48 92.68 3 0 6.99 -999 ? O6 UNL B 500 >SER~B 90 -8.65 81.42 92.42 -9.64 79.45 93.41 -9.14 80.44 92.91 2 0 -4.36 -999 ? O4 TLA B 225s >ARG~B 91 -11.41 80.83 97.24 -14.35 81.08 98.29 -12.88 80.95 97.77 2 0 9.87 -999 ? O3 TLA B 225 >THR~B 92 -6.94 86.01 94.89 -5.34 85.17 96.13 -6.14 85.59 95.51 2 0 8.93 -999 ? O41 TLA B 225 >ARG~B 93 -9.89 84.34 89.58 -12.93 84.32 88.86 -11.41 84.33 89.22 2 0 3.42 -999 ? O11 TLA B 225s >PRO~B 94 -4.02 89.75 90.63 -6.27 89.92 90.80 -5.15 89.83 90.71 3 0 -5.91 -999 ? C1 EDO B 226s >ALA~B 95 -8.83 93.05 89.26 -10.03 93.52 90.11 -9.43 93.29 89.68 2 0 4.69 -999 ? C1 EDO B 226 >ASP~B 96 -6.79 97.00 88.62 -6.58 97.21 90.70 -6.69 97.11 89.66 2 0 9.30 -999 ? C1 EDO B 226 >TRP~B 97 -0.01 99.12 87.04 1.93 96.17 85.32 0.96 97.65 86.18 3 0 14.23 -999 ? O2 EDO B 226 >TYR~B 98 -1.94 99.93 90.93 -1.06 102.05 89.35 -1.50 100.99 90.14 3 0 15.09 -999 ? C1 EDO B 226 >GLU~B 99 -5.96 94.82 93.40 -7.93 94.05 93.37 -6.94 94.44 93.39 2 0 7.32 -999 ? C1 EDO B 226 >SER~B 100 -1.34 92.31 90.39 -2.57 92.32 88.32 -1.95 92.31 89.36 2 0 8.43 -999 ? O2 EDO B 226 >LEU~B 101 2.08 95.64 91.18 2.88 96.54 89.34 2.48 96.09 90.26 3 0 14.97 -999 ? C1 EDO B 226 >MET?B 102 0.77 93.94 95.07 0.51 95.50 98.12 0.64 94.72 96.59 2 0 12.03 -999 ? O22 UNL B 500 >LYS~B 103 0.22 90.15 94.85 -3.08 85.25 92.76 -1.43 87.70 93.81 2 0 7.68 -999 ? O41 TLA B 225 >ALA~B 104 3.60 89.63 93.14 4.05 90.29 91.83 3.83 89.96 92.48 2 0 9.88 -999 ? O7 UNL B 500 >TYR~B 105 5.71 93.82 97.18 7.23 94.94 99.25 6.47 94.38 98.21 3 0 12.02 -999 ? O22 UNL B 500 >VAL~B 106 3.55 89.95 98.72 1.57 90.10 99.68 2.56 90.02 99.20 3 0 7.21 -999 ? O22 UNL B 500 >ILE~B 107 3.72 85.80 96.08 2.95 84.92 95.34 3.34 85.36 95.71 3 0 4.80 -999 ? O6 UNL B 500 >ASP~B 108 8.38 88.15 95.37 7.92 87.26 93.42 8.15 87.71 94.40 2 0 5.69 -999 ? O8 UNL B 500 >THR~B 109 8.61 88.88 99.91 7.67 90.85 99.91 8.14 89.86 99.91 2 0 9.39 -999 ? O22 UNL B 500 >VAL~B 110 6.77 86.22 102.03 4.72 85.59 102.56 5.75 85.90 102.29 3 0 -4.72 -999 ? O21 UNL B 500s >SER~B 111 8.43 83.34 100.12 8.55 84.11 97.84 8.49 83.72 98.98 2 0 3.75 -999 ? O8 UNL B 500 >ALA~B 112 11.90 84.92 100.52 12.37 86.30 99.96 12.14 85.61 100.24 2 0 6.47 -999 ? O12 UNL B 500 >ASP~B 113 10.13 85.78 105.01 10.35 87.87 105.19 10.24 86.82 105.10 2 0 8.75 -999 ? O21 UNL B 500 >PHE~B 114 8.99 79.44 103.31 8.83 76.69 103.34 8.91 78.06 103.32 3 0 4.08 -999 ? O15 UNL B 500 >TYR~B 115 12.93 80.19 100.04 11.12 79.22 98.11 12.02 79.70 99.08 3 0 -4.31 -999 ? O1 UNL B 500s >ARG~B 116 16.40 85.96 104.23 14.42 88.02 103.02 15.41 86.99 103.63 2 0 10.42 -999 ? O12 UNL B 500 >ALA~B 117 13.62 80.59 107.91 12.13 80.80 108.21 12.87 80.69 108.06 2 0 9.35 -999 ? O15 UNL B 500 >ILE~B 118 13.03 76.29 105.83 11.95 76.24 104.90 12.49 76.26 105.37 3 0 8.56 -999 ? O15 UNL B 500 >SER~B 119 17.52 77.24 105.03 17.78 78.79 103.19 17.65 78.01 104.11 2 0 11.08 -999 ? O1 UNL B 500 >ARG~B 120 17.74 78.60 111.12 17.28 81.63 111.13 17.51 80.12 111.12 2 0 15.23 -999 ? O15 UNL B 500 >TYR~B 121 15.66 74.31 110.49 15.03 76.05 112.58 15.34 75.18 111.53 3 0 14.53 -999 ? O15 UNL B 500 >VAL~B 122 18.08 71.63 105.51 16.86 72.68 104.01 17.47 72.16 104.76 3 0 13.43 -999 ? O1 UNL B 500 >ASP~B 123 21.24 68.53 103.50 20.05 68.33 101.74 20.64 68.43 102.62 2 0 16.51 -999 ? O1 UNL B 500 >ALA~B 124 23.74 71.76 101.97 25.25 71.44 102.03 24.50 71.60 102.00 2 0 18.93 -999 ? O10 UNL B 500 >GLY~B 125 22.53 70.45 98.60 22.06 70.83 99.17 22.30 70.64 98.88 1 0 16.20 -999 ? O10 UNL B 500 >THR~B 126 19.00 71.60 99.34 17.46 70.43 100.25 18.23 71.01 99.80 2 0 12.96 -999 ? O1 UNL B 500 >ARG~B 127 22.18 76.89 103.50 22.85 74.56 105.46 22.51 75.73 104.48 2 0 17.19 -999 ? O1 UNL B 500 >ASP~B 128 22.99 74.54 96.91 24.69 75.45 96.09 23.84 74.99 96.50 2 0 15.48 -999 ? O10 UNL B 500 >VAL~B 129 18.80 75.07 95.40 17.64 73.36 94.66 18.22 74.22 95.03 3 0 10.06 -999 ? O10 UNL B 500 >ILE~B 130 16.75 77.24 99.25 15.93 77.07 100.48 16.34 77.15 99.87 3 0 8.61 -999 ? O10 UNL B 500 >GLU~B 131 21.23 80.32 99.64 22.50 79.40 101.04 21.87 79.86 100.34 2 0 13.55 -999 ? O12 UNL B 500 >GLN~B 132 21.23 78.17 92.79 21.26 76.22 91.94 21.25 77.19 92.37 2 0 12.27 -999 ? O10 UNL B 500 >ILE~B 133 14.80 79.55 94.74 14.44 79.14 93.95 14.62 79.35 94.35 3 0 -4.76 -999 ? O10 UNL B 500s >GLN~B 134 16.69 82.67 98.42 16.69 83.35 100.45 16.69 83.01 99.44 2 0 8.10 -999 ? O12 UNL B 500 >THR~B 140 11.98 93.19 94.82 11.74 92.23 96.78 11.86 92.71 95.80 2 0 10.09 -999 ? O12 UNL B 500 >GLU~B 141 14.62 97.28 96.78 13.18 97.92 98.20 13.90 97.60 97.49 2 0 16.09 -999 ? O12 UNL B 500 >VAL~B 142 11.63 97.18 91.43 12.06 96.51 89.33 11.84 96.84 90.38 3 0 15.33 -999 ? O12 UNL B 500 >LEU~B 143 7.70 94.62 93.04 6.48 93.13 92.03 7.09 93.87 92.54 3 0 12.36 -999 ? O12 UNL B 500 >ARG~B 144 10.21 98.72 99.18 10.47 101.78 99.65 10.34 100.25 99.42 2 0 19.16 -999 ? O22 UNL B 500 >GLU~B 145 10.77 103.18 93.78 12.81 103.71 93.83 11.79 103.45 93.80 2 0 21.53 -999 ? O12 UNL B 500 >ARG~B 146 5.94 100.39 88.57 7.28 99.76 85.86 6.61 100.08 87.21 2 0 19.67 -999 ? O11 UNL B 500 >LEU~B 147 3.76 99.20 95.35 2.74 97.33 94.81 3.25 98.27 95.08 3 0 16.07 -999 ? O22 UNL B 500 >ARG~B 148 8.52 104.61 98.36 8.42 107.08 96.46 8.47 105.85 97.41 2 0 24.05 -999 ? O22 UNL B 500 >SER~B 149 5.43 105.69 93.94 6.00 104.86 91.70 5.72 105.27 92.82 2 0 23.13 -999 ? C1 EDO B 226 >ALA~B 150 1.84 104.77 92.90 1.35 103.40 92.46 1.60 104.09 92.68 2 0 19.06 -999 ? C1 EDO B 226 >LEU~B 151 0.82 104.27 97.63 -0.18 102.40 98.05 0.32 103.34 97.84 3 0 19.13 -999 ? O22 UNL B 500 >ALA~B 152 2.35 108.54 96.81 3.85 108.75 96.63 3.10 108.65 96.72 2 0 24.68 -999 ? O22 UNL B 500 >ASP~B 153 1.16 109.72 92.36 3.21 110.32 92.42 2.18 110.02 92.39 2 0 25.63 -999 ? C1 EDO B 226 >ASP~B 154 -3.33 107.32 93.28 -5.44 107.03 93.22 -4.39 107.17 93.25 2 0 19.22 -999 ? C1 EDO B 226 >PRO~B 155 -3.31 110.39 98.16 -3.80 108.31 97.41 -3.55 109.35 97.79 3 0 23.31 -999 ? C1 EDO B 226 >ARG~B 156 -8.23 108.77 94.54 -8.05 108.88 91.44 -8.14 108.83 92.99 2 0 20.15 -999 ? C1 EDO B 226 >LEU~B 157 -3.99 103.18 95.38 -3.99 103.22 93.20 -3.99 103.20 94.29 3 0 16.57 -999 ? C1 EDO B 226 >ALA~B 158 -4.24 102.96 99.89 -4.00 104.15 100.80 -4.12 103.56 100.35 2 0 19.84 -999 ? O22 UNL B 500 >SER~B 159 -7.51 101.68 101.37 -9.28 102.87 100.25 -8.40 102.27 100.81 2 0 18.02 -999 ? C1 EDO B 226 >ARG~B 160 -9.35 99.14 94.75 -6.90 99.24 92.88 -8.13 99.19 93.82 2 0 11.60 -999 ? C1 EDO B 226 >LEU~B 161 -3.29 98.47 97.96 -2.83 98.58 95.81 -3.06 98.52 96.88 3 0 14.60 -999 ? C1 EDO B 226 >ALA~B 162 -4.73 97.46 102.24 -5.13 98.55 103.22 -4.93 98.01 102.73 2 0 14.74 -999 ? O22 UNL B 500 >LEU~B 163 -9.17 95.69 101.22 -10.95 96.53 102.10 -10.06 96.11 101.66 3 0 14.72 -999 ? C1 EDO B 226 >TRP~B 164 -3.87 92.99 96.31 -6.43 90.31 94.96 -5.15 91.65 95.63 3 0 9.20 -999 ? C1 EDO B 226 >GLY~B 165 -3.08 92.86 101.18 -3.86 92.65 101.29 -3.47 92.75 101.24 1 0 9.41 -999 ? O22 UNL B 500 >ARG~B 166 -6.89 93.23 106.89 -7.10 96.20 106.07 -6.99 94.72 106.48 2 0 13.84 -999 ? O22 UNL B 500 >ARG~B 167 -9.49 89.03 98.60 -11.29 88.68 96.18 -10.39 88.86 97.39 2 0 7.16 -999 ? O1 EDO B 226 >LEU~B 168 -2.78 88.66 99.59 -2.44 89.21 97.47 -2.61 88.94 98.53 3 0 8.29 -999 ? O22 UNL B 500 >LEU~B 169 -2.42 88.19 104.92 -1.62 88.11 106.99 -2.02 88.15 105.95 3 0 -4.63 -999 ? O22 UNL B 500s >GLY~B 170 -5.89 85.43 104.87 -5.43 85.26 104.22 -5.66 85.34 104.54 1 0 7.55 -999 ? O22 UNL B 500 >GLU~B 171 -7.76 84.32 100.25 -9.47 83.07 100.62 -8.61 83.69 100.43 2 0 11.85 -999 ? O20 UNL B 500 >ALA~B 172 -2.44 82.11 102.21 -1.20 83.03 102.11 -1.82 82.57 102.16 2 0 4.09 -999 ? O20 UNL B 500 >LEU~B 173 -3.17 82.36 106.99 -1.93 83.66 108.21 -2.55 83.01 107.60 3 0 4.65 -999 ? O20 UNL B 500 >THR~B 174 -5.84 79.25 105.32 -7.89 79.78 105.09 -6.87 79.52 105.21 2 0 9.89 -999 ? O20 UNL B 500 >GLN~B 175 -4.76 77.74 100.53 -6.36 76.33 100.49 -5.56 77.04 100.51 2 0 10.46 -999 ? O18 UNL B 500 >ALA~B 176 -0.88 76.81 105.11 -0.11 77.94 105.70 -0.49 77.37 105.41 2 0 4.37 -999 ? O18 UNL B 500 >GLN~B 177 -5.20 75.68 109.43 -4.31 75.11 111.27 -4.75 75.40 110.35 2 0 11.05 -999 ? O19 UNL B 500 >ARG~B 178 -5.80 72.05 102.05 -7.71 72.19 99.59 -6.75 72.12 100.82 2 0 12.70 -999 ? O4 TLA B 225 >VAL~B 179 -1.66 71.71 104.11 -0.40 72.33 102.45 -1.03 72.02 103.28 3 0 9.43 -999 ? O17 UNL B 500 >SER~B 180 -0.56 70.91 107.74 0.25 72.98 108.62 -0.16 71.95 108.18 2 0 9.40 -999 ? O17 UNL B 500 >TYR~B 181 -5.11 69.36 109.90 -5.65 70.43 112.45 -5.38 69.90 111.18 3 0 15.23 -999 ? O19 UNL B 500 >GLU~B 182 -5.79 68.06 103.54 -6.74 68.62 101.73 -6.27 68.34 102.63 2 0 15.54 -999 ? O18 UNL B 500 >HIS~B 183 1.22 65.95 101.63 2.63 64.66 100.75 1.93 65.30 101.19 3 0 13.87 -999 ? O13 UNL B 500 >ALA~B 184 2.32 67.80 106.62 1.91 67.75 108.08 2.11 67.78 107.35 2 0 13.33 -999 ? O17 UNL B 500 >PHE~B 185 6.45 68.93 103.91 6.25 71.45 102.66 6.35 70.19 103.28 3 0 9.07 -999 ? O13 UNL B 500 >LEU~B 186 6.76 72.31 107.26 7.75 74.18 106.78 7.26 73.24 107.02 3 0 8.30 -999 ? O15 UNL B 500 >GLY~B 187 7.40 70.11 111.17 7.83 69.77 110.56 7.62 69.94 110.86 1 0 13.14 -999 ? O17 UNL B 500 >SER~B 188 9.95 67.40 110.46 8.60 65.48 109.87 9.27 66.44 110.17 2 0 16.44 -999 ? O15 UNL B 500 >LEU~B 189 12.26 70.23 107.22 12.52 69.30 105.29 12.39 69.76 106.25 3 0 12.71 -999 ? O13 UNL B 500 >ILE~B 190 11.72 73.48 111.28 10.56 74.18 110.67 11.14 73.83 110.98 3 0 12.16 -999 ? O15 UNL B 500 >ALA~B 196 3.41 68.08 118.95 3.11 67.67 120.39 3.26 67.88 119.67 2 0 20.67 -999 ? O19 UNL B 500 >ALA~B 197 6.42 70.39 119.32 7.66 70.08 120.14 7.04 70.24 119.73 2 0 19.67 -999 ? O19 UNL B 500 >ALA~B 198 6.85 70.07 115.53 6.85 68.77 114.74 6.85 69.42 115.13 2 0 16.26 -999 ? O17 UNL B 500 >LYS~B 199 3.37 71.50 114.97 -1.48 68.99 112.35 0.95 70.25 113.66 2 0 15.02 -999 ? O19 UNL B 500 >GLU~B 200 4.41 75.39 119.76 2.37 76.02 119.95 3.39 75.70 119.86 2 0 15.77 -999 ? O19 UNL B 500 >LEU~B 201 8.66 74.39 115.46 10.69 74.58 116.17 9.68 74.49 115.81 3 0 14.74 -999 ? O17 UNL B 500 >VAL~B 202 5.59 75.54 112.30 5.04 74.01 110.83 5.32 74.77 111.57 3 0 9.75 -999 ? O17 UNL B 500 >SER~B 203 2.96 77.85 113.85 0.90 76.70 114.49 1.93 77.27 114.17 2 0 10.59 -999 ? O19 UNL B 500 >GLY~B 204 5.74 80.04 115.21 5.64 79.74 114.42 5.69 79.89 114.82 1 0 10.71 -999 ? O19 UNL B 500 >LEU~B 205 7.82 78.76 111.02 8.51 78.36 108.99 8.17 78.56 110.00 3 0 7.98 -999 ? O17 UNL B 500 >ILE~B 206 2.72 80.10 110.05 1.64 79.41 109.34 2.18 79.75 109.69 3 0 4.86 -999 ? O19 UNL B 500 >ALA~B 207 3.21 83.63 112.69 3.08 83.38 114.18 3.14 83.50 113.44 2 0 9.10 -999 ? O21 UNL B 500 >GLY~B 208 6.64 85.24 112.02 6.07 85.04 111.46 6.36 85.14 111.74 1 0 8.14 -999 ? O21 UNL B 500 >LEU~B 209 5.66 84.19 107.33 6.99 82.71 106.42 6.32 83.45 106.87 3 0 4.38 -999 ? O21 UNL B 500 >ALA~B 210 2.65 87.14 109.03 1.51 86.57 109.85 2.08 86.85 109.44 2 0 5.15 -999 ? O22 UNL B 500 >GLU~B 211 4.52 88.71 113.69 5.90 87.92 115.16 5.21 88.31 114.43 2 0 11.23 -999 ? O21 UNL B 500 >LYS~B 212 6.99 90.49 108.60 10.73 86.97 110.96 8.86 88.73 109.78 2 0 10.54 -999 ? O21 UNL B 500 >HIS~B 213 1.94 90.29 105.00 0.40 90.95 103.75 1.17 90.62 104.38 3 0 5.10 -999 ? O22 UNL B 500 >SER~B 214 2.28 93.33 108.20 0.93 91.72 109.39 1.60 92.53 108.79 2 0 7.72 -999 ? O22 UNL B 500 >LYS~B 215 5.41 95.42 108.79 6.43 93.05 113.47 5.92 94.24 111.13 2 0 12.42 -999 ? O22 UNL B 500 >ARG~B 216 7.86 92.88 102.97 7.39 90.15 104.30 7.62 91.51 103.64 2 0 7.36 -999 ? O22 UNL B 500 >MET?B 217 2.40 96.77 104.61 0.69 94.73 102.44 1.54 95.75 103.53 2 0 9.52 -999 ? O22 UNL B 500 >THR~B 218 3.02 99.55 107.13 3.06 99.61 109.30 3.04 99.58 108.21 2 0 14.82 -999 ? O22 UNL B 500 >GLN~B 219 8.31 99.62 106.41 8.94 101.53 107.19 8.63 100.57 106.80 2 0 17.72 -999 ? O22 UNL B 500 >LEU~B 220 3.49 99.79 101.29 4.39 98.60 99.75 3.94 99.20 100.52 3 0 14.47 -999 ? O22 UNL B 500 >GLY~B 221 1.82 103.23 104.12 1.59 102.48 103.93 1.71 102.85 104.03 1 0 17.68 -999 ? O22 UNL B 500 >LEU~B 222 -1.15 99.59 103.45 -1.14 99.49 101.29 -1.15 99.54 102.37 3 0 14.46 -999 ? O22 UNL B 500 >TYR~C 11 -30.20 97.39 50.25 -30.88 94.82 49.35 -30.54 96.11 49.80 3 0 15.73 -999 ? O1 UNL C 500 >ASN~C 12 -30.10 101.69 46.13 -32.04 101.65 46.97 -31.07 101.67 46.55 2 0 19.29 -999 ? O1 UNL C 500 >PHE~C 14 -24.00 99.36 49.77 -22.78 101.33 51.33 -23.39 100.35 50.55 3 0 15.75 -999 ? O1 UNL C 500 >VAL~C 15 -26.73 95.99 45.43 -28.84 95.22 45.38 -27.78 95.60 45.41 3 0 11.80 -999 ? O1 UNL C 500 >ALA~C 16 -25.32 97.85 42.42 -25.47 99.33 42.21 -25.39 98.59 42.31 2 0 13.07 -999 ? O1 UNL C 500 >ASP~C 17 -21.18 97.52 45.03 -20.72 99.56 45.23 -20.95 98.54 45.13 2 0 12.45 -999 ? O1 UNL C 500 >LEU~C 18 -23.86 92.93 44.79 -24.02 90.86 45.38 -23.94 91.90 45.09 3 0 6.70 -999 ? O1 UNL C 500 >PHE~C 19 -26.65 93.39 40.39 -29.12 92.20 41.10 -27.88 92.80 40.74 3 0 9.71 -999 ? O1 UNL C 500 >GLY~C 20 -21.13 95.36 39.22 -21.14 94.62 39.60 -21.13 94.99 39.41 1 0 8.42 -999 ? O1 UNL C 500 >MET?C 21 -18.62 92.88 40.63 -17.71 90.67 44.04 -18.16 91.78 42.33 2 0 -4.24 -999 ? O1 UNL C 500s >MET?C 22 -20.67 89.95 39.39 -24.30 89.14 41.68 -22.48 89.54 40.53 2 0 -4.77 -999 ? O1 UNL C 500s >ALA~C 23 -21.01 91.39 35.84 -21.68 92.70 35.46 -21.34 92.04 35.65 2 0 8.21 -999 ? C9 UNL C 500 >TYR~C 24 -15.10 93.30 35.60 -12.73 93.45 34.12 -13.91 93.38 34.86 3 0 9.43 -999 ? O6 UNL C 500 >GLY~C 25 -16.43 88.60 37.05 -16.90 88.81 36.39 -16.66 88.70 36.72 1 0 3.77 -999 ? O6 UNL C 500 >GLU~C 26 -20.92 86.62 35.76 -22.77 87.56 36.28 -21.85 87.09 36.02 2 0 -3.52 -999 ? O10 UNL C 500s >LEU~C 27 -17.35 90.48 31.43 -17.10 91.65 29.63 -17.23 91.07 30.53 3 0 10.09 -999 ? O6 UNL C 500 >SER~C 28 -13.77 88.07 32.41 -12.99 89.91 33.64 -13.38 88.99 33.03 2 0 7.82 -999 ? O6 UNL C 500 >ALA~C 29 -14.70 84.42 33.02 -15.81 83.96 33.94 -15.25 84.19 33.48 2 0 4.81 -999 ? O7 UNL C 500 >PHE~C 30 -17.26 85.46 27.52 -17.12 85.94 24.78 -17.19 85.70 26.15 3 0 11.27 -999 ? O11 UNL C 500 >GLU~C 31 -13.46 88.29 27.84 -13.18 90.29 28.49 -13.32 89.29 28.17 2 0 11.93 -999 ? O6 UNL C 500 >ARG~C 32 -8.63 85.34 31.82 -7.88 85.89 28.83 -8.26 85.62 30.32 2 0 13.24 -999 ? O6 UNL C 500 >PHE~C 33 -13.97 79.92 31.55 -14.07 80.03 34.31 -14.02 79.97 32.93 3 0 7.88 -999 ? O7 UNL C 500 >SER~C 34 -13.29 80.89 25.73 -13.44 83.31 25.54 -13.36 82.10 25.63 2 0 13.36 -999 ? O11 UNL C 500 >ALA~C 35 -9.55 81.58 25.28 -8.77 82.73 25.89 -9.16 82.15 25.58 2 0 15.27 -999 ? O6 UNL C 500 >ASP~C 36 -9.07 78.32 28.78 -7.89 79.57 30.11 -8.48 78.95 29.44 2 0 13.53 -999 ? O6 UNL C 500 >ALA~C 37 -10.87 76.23 25.12 -12.24 76.68 24.60 -11.55 76.46 24.86 2 0 16.09 -999 ? O6 UNL D 500 >ARG~C 38 -7.44 79.58 20.04 -4.41 79.28 19.56 -5.93 79.43 19.80 2 0 -15.73 -999 ? O6 UNL D 500s >TYR~C 39 -4.47 76.40 24.64 -3.53 78.94 23.97 -4.00 77.67 24.31 3 0 19.53 -999 ? O6 UNL D 500 >SER~C 40 -8.11 71.41 24.73 -9.91 70.54 23.35 -9.01 70.98 24.04 2 0 18.25 -999 ? O6 UNL D 500 >PRO~C 41 -7.54 67.44 26.39 -6.84 68.57 24.61 -7.19 68.00 25.50 3 0 22.30 -999 ? O6 UNL D 500 >THR~C 42 -8.96 66.66 21.90 -9.70 65.04 23.17 -9.33 65.85 22.54 2 0 21.63 -999 ? C9 UNL D 500 >LEU~C 43 -11.71 67.51 18.07 -12.29 68.86 16.46 -12.00 68.19 17.26 3 0 14.94 -999 ? C9 UNL D 500 >HIS~C 44 -15.39 64.48 23.01 -17.01 63.88 24.20 -16.20 64.18 23.61 3 0 20.88 -999 ? C9 UNL D 500 >ASP~C 45 -11.87 68.22 25.51 -11.88 66.27 26.35 -11.87 67.25 25.93 2 0 21.73 -999 ? O11 UNL C 500 >ARG~C 46 -10.76 72.66 20.78 -10.31 73.72 17.93 -10.53 73.19 19.36 2 0 12.43 -999 ? O6 UNL D 500 >ALA~C 47 -16.82 72.57 23.55 -17.96 71.81 22.87 -17.39 72.19 23.21 2 0 14.85 -999 ? O11 UNL D 500 >VAL~C 48 -16.43 71.82 27.31 -15.58 70.18 28.58 -16.00 71.00 27.95 3 0 15.64 -999 ? O11 UNL C 500 >LEU~C 49 -13.46 75.55 28.36 -12.35 75.20 30.24 -12.90 75.37 29.30 3 0 13.43 -999 ? O11 UNL C 500 >GLY~C 50 -16.75 76.98 25.30 -17.04 76.61 25.98 -16.89 76.80 25.64 1 0 13.40 -999 ? O11 UNL C 500 >ILE~C 52 -17.99 77.02 31.25 -17.45 76.37 32.48 -17.72 76.70 31.87 3 0 8.59 -999 ? O11 UNL C 500 >ALA~C 53 -17.77 80.53 28.59 -16.79 80.54 27.45 -17.28 80.53 28.02 2 0 10.28 -999 ? O11 UNL C 500 >VAL~C 54 -21.12 81.12 26.85 -21.97 80.57 24.87 -21.55 80.84 25.86 3 0 10.66 -999 ? O11 UNL C 500 >VAL~C 55 -23.14 80.60 30.08 -23.83 78.87 31.24 -23.49 79.74 30.66 3 0 6.87 -999 ? O11 UNL C 500 >GLU~C 56 -18.82 82.00 32.71 -19.41 82.17 34.70 -19.11 82.09 33.70 2 0 -2.70 -999 ? O11 UNL C 500s >PHE~C 57 -21.33 86.95 26.80 -21.48 89.41 25.47 -21.41 88.18 26.13 3 0 11.35 -999 ? O11 UNL C 500 >ARG~C 58 -28.11 82.27 29.34 -27.75 80.00 31.45 -27.93 81.13 30.39 2 0 8.57 -999 ? O11 UNL C 500 >HIS~C 59 -24.55 83.68 34.35 -24.98 81.67 34.77 -24.77 82.67 34.56 3 0 -3.81 -999 ? O11 UNL C 500s >TYR~C 60 -21.55 90.50 30.86 -21.25 92.99 29.68 -21.40 91.75 30.27 3 0 10.53 -999 ? O11 UNL C 500 >GLU~C 61 -25.15 89.78 27.67 -25.82 89.67 25.72 -25.49 89.72 26.70 2 0 13.20 -999 ? O11 UNL C 500 >LEU~C 62 -28.83 87.96 33.07 -30.24 87.10 34.50 -29.53 87.53 33.79 3 0 9.40 -999 ? O10 UNL C 500 >VAL~C 63 -26.78 91.31 35.35 -25.36 90.65 36.91 -26.07 90.98 36.13 3 0 7.84 -999 ? O10 UNL C 500 >SER~C 64 -25.84 94.15 32.97 -23.74 93.69 31.79 -24.79 93.92 32.38 2 0 11.14 -999 ? O10 UNL C 500 >ALA~C 65 -29.51 94.48 31.98 -30.32 93.43 31.23 -29.92 93.96 31.61 2 0 14.05 -999 ? O10 UNL C 500 >ARG~C 66 -32.58 93.77 37.88 -34.57 92.64 40.01 -33.57 93.20 38.94 2 0 15.17 -999 ? O10 UNL C 500 >LEU~C 67 -26.61 97.25 36.06 -24.98 96.88 37.50 -25.79 97.07 36.78 3 0 12.43 -999 ? O1 UNL C 500 >GLU~C 68 -28.15 98.77 31.29 -26.56 100.20 31.63 -27.35 99.48 31.46 2 0 17.42 -999 ? O10 UNL C 500 >ALA~C 69 -33.15 98.61 34.67 -33.76 97.22 34.84 -33.46 97.92 34.76 2 0 17.63 -999 ? O10 UNL C 500 >MET?C 70 -32.20 100.06 38.07 -29.77 97.70 40.35 -30.99 98.88 39.21 2 0 14.32 -999 ? O1 UNL C 500 >GLY~C 71 -31.12 103.11 36.07 -30.60 102.59 36.40 -30.86 102.85 36.23 1 0 20.15 -999 ? O1 UNL C 500 >ILE~C 72 -26.99 101.39 37.86 -26.40 101.09 39.19 -26.70 101.24 38.52 3 0 15.73 -999 ? O1 UNL C 500 >ASP~C 73 -23.92 103.80 33.79 -23.33 103.81 31.77 -23.62 103.81 32.78 2 0 19.57 -999 ? O1 UNL C 500 >ALA~C 74 -23.22 98.96 33.90 -23.58 97.95 32.81 -23.40 98.46 33.35 2 0 14.33 -999 ? O10 UNL C 500 >GLU~C 75 -19.25 99.97 30.55 -21.22 99.67 29.82 -20.23 99.82 30.19 2 0 16.79 -999 ? C9 UNL C 500 >ASP~C 76 -20.50 103.77 36.07 -20.03 105.24 34.63 -20.27 104.50 35.35 2 0 19.20 -999 ? O1 UNL C 500 >ALA~C 77 -20.72 99.91 38.45 -22.10 99.27 38.47 -21.41 99.59 38.46 2 0 12.48 -999 ? O1 UNL C 500 >MET?C 78 -18.13 97.43 37.13 -18.94 95.08 33.69 -18.53 96.26 35.41 2 0 10.66 -999 ? C9 UNL C 500 >LEU~C 79 -15.06 101.27 36.74 -15.08 102.44 34.88 -15.07 101.85 35.81 3 0 16.30 -999 ? O3 UNL C 500 >PRO~C 80 -16.25 100.72 41.08 -14.56 99.63 40.11 -15.41 100.17 40.60 3 0 13.46 -999 ? O1 UNL C 500 >PHE~C 81 -15.99 95.41 41.58 -17.77 96.42 43.43 -16.88 95.91 42.51 3 0 8.88 -999 ? O1 UNL C 500 >GLN~C 82 -10.86 96.39 35.06 -11.09 97.67 33.41 -10.98 97.03 34.24 2 0 14.63 -999 ? O6 UNL C 500 >ALA~C 83 -8.23 95.85 38.91 -7.68 97.03 39.74 -7.96 96.44 39.32 2 0 14.85 -999 ? O6 UNL C 500 >ALA~C 84 -8.95 93.17 41.52 -9.93 93.36 42.65 -9.44 93.27 42.08 2 0 10.15 -999 ? O16 UNL C 500 >VAL~C 85 -10.59 90.75 39.00 -12.65 90.42 38.27 -11.62 90.59 38.63 3 0 7.34 -999 ? O6 UNL C 500 >ASP~C 86 -7.46 92.73 35.77 -8.83 93.37 34.26 -8.14 93.05 35.02 2 0 12.14 -999 ? O6 UNL C 500 >TYR~C 87 -3.65 91.50 40.94 -1.22 91.02 42.23 -2.43 91.26 41.58 3 0 14.50 -999 ? O18 UNL C 500 >PHE~C 88 -8.54 85.94 40.62 -9.37 83.26 40.63 -8.96 84.60 40.62 3 0 7.94 -999 ? O6 UNL C 500 >HIS~C 89 -8.82 86.25 35.60 -10.77 85.55 35.90 -9.79 85.90 35.75 3 0 7.50 -999 ? O6 UNL C 500 >SER~C 90 -3.04 87.48 35.97 -2.47 89.31 37.44 -2.76 88.40 36.70 2 0 14.81 -999 ? O6 UNL C 500 >ARG~C 91 -0.42 87.44 41.15 1.55 86.02 43.03 0.56 86.73 42.09 2 0 15.11 -999 ? O18 UNL A 500 >THR~C 92 -3.93 82.38 37.98 -5.74 82.84 39.18 -4.83 82.61 38.58 2 0 11.07 -999 ? O22 UNL C 500 >ARG~C 93 -0.35 84.80 33.26 -0.66 87.87 33.28 -0.50 86.33 33.27 2 0 17.09 -999 ? O6 UNL C 500 >PRO~C 94 -5.15 78.89 32.46 -3.26 78.91 33.67 -4.21 78.90 33.06 3 0 15.06 -999 ? O6 UNL C 500 >ALA~C 95 -0.22 76.22 32.31 0.76 75.45 33.18 0.27 75.84 32.75 2 0 20.40 -999 ? O22 UNL C 500 >ASP~C 96 -1.78 72.53 30.25 -2.28 71.38 31.93 -2.03 71.96 31.09 2 0 21.08 -999 ? O6 UNL C 500 >TRP~C 97 -8.76 72.95 27.57 -10.38 69.67 28.96 -9.57 71.31 28.26 3 0 18.35 -999 ? O7 UNL C 500 >TYR~C 98 -5.54 68.44 32.01 -5.83 66.49 30.03 -5.69 67.47 31.02 3 0 22.14 -999 ? O7 UNL C 500 >GLU~C 99 -3.08 73.60 35.63 -1.21 74.53 35.94 -2.15 74.07 35.78 2 0 17.49 -999 ? O22 UNL C 500 >SER~C 100 -8.03 75.71 32.83 -6.83 76.75 30.99 -7.43 76.23 31.91 2 0 15.10 -999 ? O6 UNL C 500 >LEU~C 101 -10.48 71.52 33.09 -12.07 70.01 32.74 -11.28 70.77 32.91 3 0 15.97 -999 ? O8 UNL C 500 >MET?C 102 -9.82 73.04 37.16 -9.34 71.56 40.22 -9.58 72.30 38.69 2 0 12.48 -999 ? O22 UNL C 500 >LYS~C 103 -9.93 76.83 37.30 -7.73 82.51 35.29 -8.83 79.67 36.30 2 0 9.93 -999 ? O6 UNL C 500 >ALA~C 104 -13.40 76.80 35.69 -13.71 76.24 34.27 -13.55 76.52 34.98 2 0 9.92 -999 ? O7 UNL C 500 >TYR~C 105 -14.66 71.96 39.46 -15.63 70.44 41.59 -15.15 71.20 40.52 3 0 12.59 -999 ? O22 UNL C 500 >VAL~C 106 -13.22 76.06 41.23 -11.27 76.29 42.20 -12.25 76.17 41.71 3 0 7.85 -999 ? O22 UNL C 500 >ILE~C 107 -14.20 80.29 38.87 -13.74 81.50 38.21 -13.97 80.89 38.54 3 0 5.09 -999 ? O6 UNL C 500 >ASP~C 108 -18.18 76.71 38.28 -19.92 76.92 37.13 -19.05 76.82 37.70 2 0 5.99 -999 ? O12 UNL C 500 >THR~C 109 -18.46 76.07 42.61 -17.25 74.31 42.49 -17.85 75.19 42.55 2 0 9.96 -999 ? O22 UNL C 500 >VAL~C 110 -17.24 78.88 44.83 -15.28 79.47 45.63 -16.26 79.17 45.23 3 0 5.21 -999 ? O22 UNL C 500 >SER~C 111 -19.45 81.42 43.04 -19.83 80.70 40.77 -19.64 81.06 41.90 2 0 -3.56 -999 ? O8 UNL C 500s >ALA~C 112 -22.52 79.15 43.44 -22.69 77.75 42.89 -22.61 78.45 43.17 2 0 6.34 -999 ? O12 UNL C 500 >ASP~C 113 -20.38 78.22 47.72 -20.33 76.12 47.92 -20.35 77.17 47.82 2 0 9.20 -999 ? O21 UNL C 500 >PHE~C 114 -20.62 84.83 46.79 -21.11 87.58 46.81 -20.87 86.21 46.80 3 0 4.11 -999 ? O14 UNL C 500 >TYR~C 115 -24.33 83.54 43.37 -22.94 85.04 41.46 -23.63 84.29 42.41 3 0 -4.62 -999 ? O12 UNL C 500s >ARG~C 116 -26.36 76.91 47.35 -24.33 75.89 45.22 -25.34 76.40 46.29 2 0 9.54 -999 ? O12 UNL C 500 >ALA~C 117 -24.71 82.50 51.12 -23.20 82.63 51.32 -23.96 82.57 51.22 2 0 9.15 -999 ? O17 UNL C 500 >ILE~C 118 -24.91 87.07 49.25 -24.12 87.48 48.25 -24.51 87.27 48.75 3 0 8.15 -999 ? O1 UNL C 500 >SER~C 119 -29.17 85.11 49.03 -29.90 82.80 49.42 -29.54 83.95 49.22 2 0 13.11 -999 ? O13 UNL C 500 >TYR~C 121 -27.19 88.51 54.43 -25.98 86.83 56.31 -26.58 87.67 55.37 3 0 14.19 -999 ? O17 UNL C 500 >VAL~C 122 -30.85 90.45 49.91 -29.58 89.60 48.35 -30.21 90.02 49.13 3 0 12.80 -999 ? O1 UNL C 500 >ASP~C 123 -34.88 92.60 48.26 -34.05 93.06 46.36 -34.47 92.83 47.31 2 0 15.84 -999 ? O1 UNL C 500 >ALA~C 124 -36.53 88.71 46.90 -38.01 88.42 47.17 -37.27 88.57 47.03 2 0 18.91 -999 ? O1 UNL C 500 >GLY~C 125 -35.98 90.57 43.59 -35.40 90.28 44.09 -35.69 90.43 43.84 1 0 16.32 -999 ? O10 UNL C 500 >THR~C 126 -32.17 90.49 43.94 -30.55 91.61 44.89 -31.36 91.05 44.42 2 0 11.81 -999 ? O1 UNL C 500 >ARG~C 127 -34.08 84.49 47.75 -34.89 86.47 50.02 -34.48 85.48 48.88 2 0 17.06 -999 ? O1 UNL C 500 >ASP~C 128 -35.69 87.07 41.62 -37.17 85.95 40.61 -36.43 86.51 41.11 2 0 15.61 -999 ? O12 UNL C 500 >VAL~C 129 -31.66 87.44 39.71 -31.08 89.41 38.95 -31.37 88.43 39.33 3 0 10.38 -999 ? O10 UNL C 500 >ILE~C 130 -28.83 85.57 43.24 -27.95 85.72 44.38 -28.39 85.64 43.81 3 0 8.77 -999 ? O10 UNL C 500 >GLU~C 131 -32.31 81.56 43.58 -34.14 81.20 44.58 -33.22 81.38 44.08 2 0 13.50 -999 ? O12 UNL C 500 >GLN~C 132 -33.37 84.02 37.16 -34.18 85.75 36.22 -33.78 84.89 36.69 2 0 12.68 -999 ? O10 UNL C 500 >ILE~C 133 -26.74 84.12 38.01 -25.82 85.20 37.97 -26.28 84.66 37.99 3 0 -4.60 -999 ? O10 UNL C 500s >GLN~C 134 -27.00 79.12 42.37 -27.90 79.45 44.27 -27.45 79.28 43.32 2 0 8.63 -999 ? O12 UNL C 500 >ALA~C 135 -24.88 77.21 38.60 -23.36 77.07 38.82 -24.12 77.14 38.71 2 0 5.39 -999 ? O12 UNL C 500 >THR~C 139 -23.41 71.77 35.14 -23.99 73.75 34.48 -23.70 72.76 34.81 2 0 9.65 -999 ? O12 UNL C 500 >THR~C 140 -20.77 71.67 37.88 -20.55 72.47 39.91 -20.66 72.07 38.89 2 0 10.06 -999 ? O12 UNL C 500 >VAL~C 142 -19.88 67.76 34.09 -20.89 68.22 32.18 -20.39 67.99 33.13 3 0 15.40 -999 ? O12 UNL C 500 >LEU~C 143 -16.51 71.05 35.30 -16.65 72.84 34.13 -16.58 71.94 34.71 3 0 12.23 -999 ? O8 UNL C 500 >ARG~C 144 -17.61 65.79 40.96 -18.54 64.51 43.58 -18.07 65.15 42.27 2 0 18.13 -999 ? O22 UNL C 500 >GLU~C 145 -17.57 62.37 34.76 -16.66 60.82 35.90 -17.12 61.59 35.33 2 0 22.34 -999 ? O12 UNL C 500 >ARG~C 146 -13.10 65.41 30.47 -10.15 64.77 29.72 -11.62 65.09 30.09 2 0 22.47 -999 ? O8 UNL C 500 >LEU~C 147 -11.57 67.40 37.22 -10.86 69.47 37.17 -11.21 68.43 37.20 3 0 16.51 -999 ? O22 UNL C 500 >ARG~C 148 -14.31 60.16 39.10 -13.23 58.18 36.99 -13.77 59.17 38.05 2 0 25.26 -999 ? O22 UNL C 500 >SER~C 149 -11.51 61.24 34.53 -11.97 60.97 32.12 -11.74 61.10 33.32 2 0 24.35 -999 ? O8 UNL C 500 >ALA~C 150 -8.29 63.17 33.79 -8.18 64.67 33.60 -8.24 63.92 33.69 2 0 22.05 -999 ? O22 UNL C 500 >LEU~C 151 -7.40 62.85 38.62 -7.00 64.68 39.59 -7.20 63.77 39.10 3 0 19.93 -999 ? O22 UNL C 500 >ALA~C 152 -7.86 58.77 36.95 -9.24 58.29 36.64 -8.55 58.53 36.79 2 0 25.47 -999 ? O22 UNL C 500 >ASP~C 153 -6.28 59.34 32.35 -7.68 58.27 31.23 -6.98 58.80 31.79 2 0 28.52 -999 ? O22 UNL C 500 >ASP~C 154 -2.28 61.71 33.70 -0.24 62.37 33.83 -1.26 62.04 33.77 2 0 26.20 -999 ? O22 UNL C 500 >PRO~C 155 0.43 58.31 36.88 -1.15 59.87 37.27 -0.36 59.09 37.07 3 0 27.11 -999 ? O22 UNL C 500 >ARG~C 156 4.49 62.03 35.29 3.46 63.31 32.64 3.97 62.67 33.97 2 0 28.10 -999 ? O22 UNL C 500 >LEU~C 157 -2.70 64.82 36.40 -3.70 66.31 35.25 -3.20 65.56 35.83 3 0 21.53 -999 ? O22 UNL C 500 >ALA~C 158 -3.03 65.05 40.91 -3.31 63.77 41.72 -3.16 64.41 41.31 2 0 20.30 -999 ? O22 UNL C 500 >SER~C 159 -0.02 66.62 42.65 2.31 67.03 43.07 1.14 66.83 42.86 2 0 20.66 -999 ? O22 UNL C 500 >ARG~C 160 1.21 70.63 36.44 -0.89 70.09 34.23 0.16 70.36 35.34 2 0 20.82 -999 ? O22 UNL C 500 >LEU~C 161 -4.80 69.37 39.56 -5.27 69.62 37.39 -5.04 69.49 38.48 3 0 16.48 -999 ? O22 UNL C 500 >ALA~C 162 -3.64 70.03 44.08 -3.11 68.86 44.94 -3.37 69.44 44.51 2 0 15.39 -999 ? O22 UNL C 500 >LEU~C 163 0.32 72.72 43.56 1.94 74.09 43.99 1.13 73.41 43.77 3 0 15.85 -999 ? O22 UNL C 500 >TRP~C 164 -5.37 74.50 38.70 -3.87 78.02 37.76 -4.62 76.26 38.23 3 0 13.18 -999 ? O22 UNL C 500 >GLY~C 165 -6.27 74.25 43.55 -5.54 74.60 43.73 -5.90 74.43 43.64 1 0 9.94 -999 ? O22 UNL C 500 >ARG~C 166 -2.44 73.52 49.14 -1.36 71.02 47.73 -1.90 72.27 48.43 2 0 14.67 -999 ? O22 UNL C 500 >ARG~C 167 -1.16 79.90 41.38 1.03 82.12 41.42 -0.07 81.01 41.40 2 0 14.79 -999 ? O22 UNL C 500 >LEU~C 168 -7.55 78.35 42.38 -7.69 77.97 40.26 -7.62 78.16 41.32 3 0 8.52 -999 ? O22 UNL C 500 >LEU~C 169 -8.00 78.42 47.70 -9.27 78.29 49.47 -8.63 78.36 48.58 3 0 -4.42 -999 ? O22 UNL C 500s >GLY~C 170 -5.15 81.77 47.94 -5.63 81.88 47.31 -5.39 81.82 47.63 1 0 7.09 -999 ? O22 UNL C 500 >GLU~C 171 -3.58 83.53 43.42 -2.22 84.99 44.11 -2.90 84.26 43.76 2 0 11.44 -999 ? O22 UNL C 500 >ALA~C 172 -9.22 84.45 45.34 -10.20 83.30 45.08 -9.71 83.88 45.21 2 0 4.04 -999 ? O19 UNL C 500 >LEU~C 173 -8.38 84.02 50.14 -9.42 82.55 51.36 -8.90 83.28 50.75 3 0 -4.62 -999 ? O20 UNL C 500s >THR~C 174 -6.37 87.75 48.62 -4.23 87.83 48.15 -5.30 87.79 48.39 2 0 9.95 -999 ? O20 UNL C 500 >GLN~C 175 -7.56 89.30 44.02 -6.40 91.08 44.28 -6.98 90.19 44.15 2 0 10.33 -999 ? O18 UNL C 500 >ALA~C 176 -11.78 89.00 48.38 -12.12 87.66 48.98 -11.95 88.33 48.68 2 0 3.77 -999 ? O18 UNL C 500 >GLN~C 177 -8.78 90.42 53.36 -6.88 90.80 54.24 -7.83 90.61 53.80 2 0 11.23 -999 ? O20 UNL C 500 >ARG~C 178 -7.08 94.29 45.49 -5.70 95.30 42.91 -6.39 94.80 44.20 2 0 14.04 -999 ? O18 UNL C 500 >VAL~C 179 -12.18 94.21 47.73 -13.44 93.47 46.09 -12.81 93.84 46.91 3 0 8.93 -999 ? O18 UNL C 500 >SER~C 180 -13.57 94.25 51.32 -14.96 93.02 52.93 -14.26 93.63 52.12 2 0 9.81 -999 ? O18 UNL C 500 >GLU~C 182 -8.53 99.43 47.47 -7.15 98.48 46.13 -7.84 98.95 46.80 2 0 15.24 -999 ? O18 UNL C 500 >HIS~C 183 -15.41 99.82 45.91 -17.03 100.93 45.14 -16.22 100.37 45.53 3 0 13.76 -999 ? O1 UNL C 500 >ALA~C 184 -16.20 97.78 50.78 -15.97 98.02 52.25 -16.09 97.90 51.51 2 0 14.02 -999 ? O18 UNL C 500 >PHE~C 185 -19.87 95.94 47.78 -19.31 93.59 46.40 -19.59 94.77 47.09 3 0 8.78 -999 ? O1 UNL C 500 >LEU~C 186 -19.22 92.46 51.46 -18.92 90.70 50.28 -19.07 91.58 50.87 3 0 8.50 -999 ? O17 UNL C 500 >GLY~C 187 -20.24 94.41 55.16 -20.70 94.71 54.53 -20.47 94.56 54.85 1 0 13.45 -999 ? O17 UNL C 500 >SER~C 188 -22.88 97.00 54.31 -21.40 98.27 52.83 -22.14 97.63 53.57 2 0 15.26 -999 ? O1 UNL C 500 >LEU~C 189 -25.17 93.82 51.36 -25.67 94.61 49.37 -25.42 94.21 50.36 3 0 12.01 -999 ? O1 UNL C 500 >ILE~C 190 -23.32 91.21 55.89 -23.26 89.76 55.56 -23.29 90.49 55.73 3 0 13.01 -999 ? O17 UNL C 500 >ALA~C 196 -15.42 96.81 61.49 -14.80 97.51 62.70 -15.11 97.16 62.09 2 0 19.85 -999 ? O18 UNL C 500 >ALA~C 197 -18.15 94.73 63.18 -19.28 95.33 64.01 -18.72 95.03 63.59 2 0 20.29 -999 ? O18 UNL C 500 >ALA~C 198 -20.04 94.01 59.95 -20.83 95.04 59.15 -20.44 94.53 59.55 2 0 16.80 -999 ? O17 UNL C 500 >LYS~C 199 -16.77 93.22 58.13 -14.18 97.87 54.71 -15.47 95.54 56.42 2 0 14.83 -999 ? O18 UNL C 500 >GLU~C 200 -15.17 89.62 62.96 -14.32 90.30 64.77 -14.74 89.96 63.86 2 0 17.61 -999 ? O20 UNL C 500 >VAL~C 202 -17.92 88.93 55.90 -17.69 90.52 54.39 -17.80 89.73 55.15 3 0 9.84 -999 ? O18 UNL C 500 >SER~C 203 -14.86 86.92 57.00 -13.51 88.63 58.06 -14.19 87.77 57.53 2 0 10.82 -999 ? O20 UNL C 500 >GLY~C 204 -17.11 84.17 58.40 -17.08 84.49 57.64 -17.10 84.33 58.02 1 0 10.58 -999 ? O20 UNL C 500 >LEU~C 205 -19.63 84.99 54.34 -20.24 85.24 52.24 -19.94 85.12 53.29 3 0 7.83 -999 ? O17 UNL C 500 >ILE~C 206 -14.40 84.97 53.18 -13.46 85.90 52.47 -13.93 85.43 52.83 3 0 4.77 -999 ? O20 UNL C 500 >ALA~C 207 -14.18 81.06 55.51 -14.07 81.19 57.00 -14.13 81.13 56.26 2 0 8.17 -999 ? O21 UNL C 500 >GLY~C 208 -17.34 79.05 54.81 -16.73 79.32 54.30 -17.04 79.19 54.56 1 0 7.75 -999 ? O21 UNL C 500 >LEU~C 209 -16.30 80.46 50.24 -17.93 81.72 49.57 -17.12 81.09 49.91 3 0 -4.20 -999 ? O21 UNL C 500s >ALA~C 210 -12.87 78.14 51.78 -11.95 78.86 52.72 -12.41 78.50 52.25 2 0 4.90 -999 ? O21 UNL C 500 >GLU~C 211 -14.76 74.26 56.05 -12.88 74.46 56.98 -13.82 74.36 56.52 2 0 10.85 -999 ? O21 UNL C 500 >LYS~C 212 -16.47 73.86 51.05 -20.53 76.35 53.41 -18.50 75.10 52.23 2 0 10.22 -999 ? O21 UNL C 500 >HIS~C 213 -11.70 75.41 47.35 -10.04 75.11 46.11 -10.87 75.26 46.73 3 0 5.93 -999 ? O22 UNL C 500 >SER~C 214 -11.47 72.13 50.61 -9.89 71.78 52.46 -10.68 71.96 51.53 2 0 10.43 -999 ? O22 UNL C 500 >ARG~C 216 -16.96 71.80 45.47 -16.89 74.77 46.40 -16.92 73.28 45.94 2 0 7.89 -999 ? O22 UNL C 500 >MET?C 217 -10.63 69.05 46.59 -9.38 71.69 44.70 -10.00 70.37 45.64 2 0 10.18 -999 ? O22 UNL C 500 >THR~C 218 -10.51 65.99 48.86 -10.56 65.77 51.01 -10.53 65.88 49.94 2 0 15.53 -999 ? O22 UNL C 500 >GLN~C 219 -15.46 64.87 48.06 -17.49 65.50 48.12 -16.47 65.18 48.09 2 0 16.30 -999 ? O22 UNL C 500 >LEU~C 220 -10.67 66.09 42.95 -11.70 67.14 41.35 -11.18 66.61 42.15 3 0 15.47 -999 ? O22 UNL C 500 >GLY~C 221 -8.41 62.96 45.74 -8.41 63.76 45.53 -8.41 63.36 45.64 1 0 18.48 -999 ? O22 UNL C 500 >LEU~C 222 -6.65 67.35 45.19 -6.70 67.18 43.01 -6.68 67.27 44.10 3 0 15.21 -999 ? O22 UNL C 500 >PRO~D 5 -31.58 57.22 -7.44 -30.88 56.60 -5.38 -31.23 56.91 -6.41 3 0 27.03 -999 ? O1 UNL D 500 >ALA~D 6 -26.63 56.03 -5.33 -25.64 55.37 -6.31 -26.13 55.70 -5.82 2 0 26.19 -999 ? O1 UNL D 500 >THR~D 8 -28.95 59.77 -2.42 -31.02 59.25 -1.89 -29.98 59.51 -2.15 2 0 23.23 -999 ? O1 UNL D 500 >ALA~D 9 -26.10 57.80 -0.75 -25.72 56.35 -1.11 -25.91 57.08 -0.93 2 0 23.22 -999 ? O1 UNL D 500 >TYR~D 11 -27.54 64.75 -1.11 -28.57 67.11 0.01 -28.05 65.93 -0.55 3 0 16.15 -999 ? O1 UNL D 500 >ASN~D 12 -26.61 60.93 3.02 -28.65 60.80 2.39 -27.63 60.86 2.70 2 0 19.54 -999 ? O1 UNL D 500 >ARG~D 13 -19.76 59.85 1.20 -17.25 60.69 -0.36 -18.50 60.27 0.42 2 0 17.95 -999 ? O1 UNL D 500 >PHE~D 14 -20.78 64.60 -0.84 -19.21 62.87 -2.39 -20.00 63.74 -1.62 3 0 15.75 -999 ? O1 UNL D 500 >VAL~D 15 -24.14 67.03 3.65 -26.33 67.23 3.66 -25.23 67.13 3.65 3 0 12.25 -999 ? O1 UNL D 500 >ALA~D 16 -22.19 65.58 6.62 -21.95 64.08 6.86 -22.07 64.83 6.74 2 0 13.50 -999 ? O1 UNL D 500 >ASP~D 17 -18.46 66.82 3.68 -17.40 65.01 3.56 -17.93 65.92 3.62 2 0 12.63 -999 ? O1 UNL D 500 >LEU~D 18 -22.03 70.72 3.96 -22.91 72.69 3.52 -22.47 71.71 3.74 3 0 7.11 -999 ? O1 UNL D 500 >PHE~D 19 -24.40 69.76 8.42 -27.02 70.03 7.48 -25.71 69.89 7.95 3 0 10.13 -999 ? O1 UNL D 500 >GLY~D 20 -18.52 69.34 9.49 -18.76 70.04 9.09 -18.64 69.69 9.29 1 0 8.45 -999 ? O1 UNL D 500 >MET?D 21 -16.89 72.33 7.90 -16.12 74.30 4.28 -16.51 73.32 6.09 2 0 -4.56 -999 ? O1 UNL D 500s >MET?D 22 -19.55 74.74 9.10 -23.36 74.53 6.95 -21.45 74.64 8.03 2 0 -5.26 -999 ? O1 UNL D 500s >ALA~D 23 -19.39 73.39 12.66 -19.85 71.98 13.08 -19.62 72.68 12.87 2 0 8.24 -999 ? C9 UNL D 500 >TYR~D 24 -13.20 72.92 12.93 -10.78 73.44 14.23 -11.99 73.18 13.58 3 0 9.50 -999 ? O6 UNL D 500 >GLY~D 25 -15.55 77.04 11.35 -15.97 76.78 12.00 -15.76 76.91 11.67 1 0 -4.03 -999 ? O6 UNL D 500s >GLU~D 26 -20.37 78.07 12.61 -22.01 76.78 12.18 -21.19 77.42 12.40 2 0 -3.63 -999 ? O10 UNL D 500s >LEU~D 27 -16.14 75.24 17.05 -15.73 74.10 18.84 -15.93 74.67 17.94 3 0 10.16 -999 ? O7 UNL D 500 >SER~D 28 -13.16 78.28 15.66 -12.12 76.55 14.43 -12.64 77.42 15.04 2 0 7.65 -999 ? O6 UNL D 500 >ALA~D 29 -14.75 81.69 14.98 -15.86 81.92 14.03 -15.30 81.80 14.51 2 0 4.69 -999 ? O7 UNL D 500 >PHE~D 30 -16.89 80.35 20.60 -16.67 80.19 23.39 -16.78 80.27 21.99 3 0 11.23 -999 ? O11 UNL D 500 >GLU~D 31 -12.55 78.54 20.54 -11.60 76.77 19.94 -12.08 77.65 20.24 2 0 12.07 -999 ? O6 UNL D 500 >ARG~D 32 -8.69 81.99 16.68 -6.05 80.53 16.16 -7.37 81.26 16.42 2 0 -12.36 -999 ? O6 UNL D 500s >PHE~D 33 -15.21 86.23 16.05 -15.63 85.94 13.31 -15.42 86.08 14.68 3 0 7.44 -999 ? O7 UNL D 500 >SER~D 34 -13.51 86.05 21.81 -15.18 84.33 22.24 -14.35 85.19 22.02 2 0 12.61 -999 ? O11 UNL D 500 >ALA~D 35 -9.71 86.25 22.08 -8.75 85.21 21.49 -9.23 85.73 21.78 2 0 14.97 -999 ? O6 UNL D 500 >ASP~D 36 -10.13 90.23 19.38 -9.56 88.94 17.78 -9.85 89.58 18.58 2 0 13.65 -999 ? O6 UNL D 500 >ALA~D 37 -10.64 91.26 24.13 -11.09 90.38 25.31 -10.86 90.82 24.72 2 0 15.41 -999 ? O6 UNL C 500 >ARG~D 38 -4.21 90.87 23.31 -1.27 91.86 22.98 -2.74 91.36 23.14 2 0 22.99 -999 ? O6 UNL C 500 >TYR~D 39 -6.92 93.74 20.20 -4.71 92.21 19.52 -5.82 92.98 19.86 3 0 -19.37 -999 ? O6 UNL D 500s >SER~D 40 -11.40 96.58 23.29 -12.90 94.74 23.78 -12.15 95.66 23.53 2 0 18.12 -999 ? O6 UNL C 500 >PRO~D 41 -11.90 100.33 21.27 -11.19 99.70 23.30 -11.54 100.01 22.29 3 0 22.69 -999 ? O6 UNL C 500 >THR~D 42 -13.56 100.64 26.28 -15.07 101.89 25.32 -14.32 101.26 25.80 2 0 21.45 -999 ? O6 UNL C 500 >LEU~D 43 -15.25 98.61 30.28 -15.28 97.28 31.97 -15.27 97.94 31.13 3 0 14.88 -999 ? O6 UNL C 500 >HIS~D 44 -20.39 99.89 26.11 -22.23 99.92 25.11 -21.31 99.91 25.61 3 0 19.66 -999 ? O10 UNL C 500 >ASP~D 45 -15.62 98.17 22.96 -16.16 100.09 22.27 -15.89 99.13 22.61 2 0 22.19 -999 ? O6 UNL C 500 >ARG~D 46 -12.78 94.28 27.36 -12.26 93.54 30.31 -12.52 93.91 28.84 2 0 12.61 -999 ? O6 UNL C 500 >ALA~D 47 -19.55 93.08 24.98 -20.73 93.79 25.55 -20.14 93.44 25.26 2 0 15.17 -999 ? O11 UNL C 500 >VAL~D 48 -19.27 93.84 21.24 -18.88 95.67 20.02 -19.08 94.76 20.63 3 0 16.35 -999 ? O11 UNL D 500 >LEU~D 49 -15.53 90.90 19.91 -14.45 91.42 17.99 -14.99 91.16 18.95 3 0 13.81 -999 ? O7 UNL D 500 >GLY~D 50 -18.41 88.80 22.98 -18.81 89.05 22.31 -18.61 88.92 22.64 1 0 13.81 -999 ? O11 UNL D 500 >ARG~D 51 -24.63 91.45 22.27 -23.64 94.19 23.32 -24.13 92.82 22.79 2 0 17.21 -999 ? O11 UNL C 500 >ILE~D 52 -19.62 88.96 17.29 -19.21 89.82 16.42 -19.42 89.39 16.85 3 0 9.86 -999 ? O11 UNL D 500 >ALA~D 53 -18.54 85.21 19.49 -17.40 85.37 20.51 -17.97 85.29 20.00 2 0 10.48 -999 ? O11 UNL D 500 >VAL~D 54 -21.46 83.69 21.38 -22.49 84.13 23.23 -21.97 83.91 22.31 3 0 10.70 -999 ? O11 UNL D 500 >VAL~D 55 -23.72 83.70 18.27 -24.76 85.17 16.96 -24.24 84.43 17.62 3 0 6.99 -999 ? O11 UNL D 500 >GLU~D 56 -19.26 83.12 15.51 -20.14 82.65 13.65 -19.70 82.88 14.58 2 0 -2.77 -999 ? O11 UNL D 500s >PHE~D 57 -20.38 77.94 21.67 -19.89 75.51 22.93 -20.13 76.73 22.30 3 0 11.36 -999 ? O11 UNL D 500 >HIS~D 59 -24.44 80.22 14.10 -25.25 82.09 13.58 -24.84 81.15 13.84 3 0 -3.61 -999 ? O11 UNL D 500s >TYR~D 60 -20.20 74.28 17.77 -19.53 71.90 19.03 -19.86 73.09 18.40 3 0 10.49 -999 ? O11 UNL D 500 >GLU~D 61 -23.84 74.39 21.10 -24.57 75.31 22.85 -24.20 74.85 21.97 2 0 12.67 -999 ? O11 UNL D 500 >LEU~D 62 -27.67 75.14 15.59 -29.00 75.90 14.10 -28.33 75.52 14.84 3 0 9.12 -999 ? O11 UNL D 500 >VAL~D 63 -25.00 72.25 13.41 -23.94 73.18 11.81 -24.47 72.71 12.61 3 0 7.93 -999 ? O10 UNL D 500 >SER~D 64 -23.51 69.69 15.83 -21.93 71.09 16.95 -22.72 70.39 16.39 2 0 11.03 -999 ? O10 UNL D 500 >ALA~D 65 -26.99 68.72 16.97 -27.97 69.68 17.63 -27.48 69.20 17.30 2 0 14.10 -999 ? O10 UNL D 500 >ARG~D 66 -30.06 68.34 11.19 -32.40 68.27 9.18 -31.23 68.31 10.18 2 0 15.68 -999 ? O10 UNL D 500 >LEU~D 67 -23.51 66.26 12.92 -22.15 66.96 11.38 -22.83 66.61 12.15 3 0 12.68 -999 ? O1 UNL D 500 >GLU~D 68 -25.40 64.00 18.32 -26.74 63.60 19.86 -26.07 63.80 19.09 2 0 19.52 -999 ? O10 UNL D 500 >ALA~D 69 -29.52 63.51 14.58 -30.48 64.62 14.22 -30.00 64.07 14.40 2 0 17.94 -999 ? O10 UNL D 500 >MET?D 70 -27.97 61.94 11.45 -26.51 64.94 8.85 -27.24 63.44 10.15 2 0 14.66 -999 ? O1 UNL D 500 >GLY~D 71 -26.03 59.60 13.81 -25.66 60.22 13.44 -25.85 59.91 13.63 1 0 20.39 -999 ? O1 UNL D 500 >ILE~D 72 -22.45 62.06 11.88 -21.98 62.26 10.57 -22.22 62.16 11.22 3 0 16.15 -999 ? O1 UNL D 500 >ASP~D 73 -19.01 61.43 16.40 -19.46 60.44 18.26 -19.24 60.93 17.33 2 0 20.53 -999 ? O1 UNL D 500 >ALA~D 74 -19.53 65.94 15.20 -19.90 67.04 16.18 -19.71 66.49 15.69 2 0 14.01 -999 ? C9 UNL D 500 >GLU~D 75 -15.62 65.29 18.38 -16.95 63.98 19.32 -16.29 64.63 18.85 2 0 18.23 -999 ? C9 UNL D 500 >ASP~D 76 -16.20 61.56 13.06 -15.74 60.33 14.72 -15.97 60.94 13.89 2 0 19.06 -999 ? O1 UNL D 500 >ALA~D 77 -17.25 65.13 10.67 -18.73 65.47 10.76 -17.99 65.30 10.71 2 0 12.51 -999 ? O1 UNL D 500 >MET?D 78 -15.20 68.19 11.66 -16.70 70.55 14.99 -15.95 69.37 13.33 2 0 10.44 -999 ? C9 UNL D 500 >LEU~D 79 -11.40 65.18 12.28 -9.46 64.38 13.00 -10.43 64.78 12.64 3 0 16.17 -999 ? O3 UNL D 500 >PRO~D 80 -12.85 65.30 7.74 -11.35 66.71 8.65 -12.10 66.00 8.19 3 0 13.21 -999 ? O1 UNL D 500 >PHE~D 81 -13.65 70.51 7.00 -15.23 69.12 5.21 -14.44 69.82 6.11 3 0 8.63 -999 ? O1 UNL D 500 >GLN~D 82 -8.28 70.81 13.49 -8.12 69.49 15.18 -8.20 70.15 14.34 2 0 14.95 -999 ? O3 UNL D 500 >ALA~D 83 -6.01 71.71 9.62 -5.28 70.63 8.84 -5.65 71.17 9.23 2 0 14.58 -999 ? O3 UNL D 500 >ALA~D 84 -7.22 74.20 7.02 -8.19 73.80 5.88 -7.71 74.00 6.45 2 0 10.32 -999 ? O18 UNL D 500 >VAL~D 85 -9.41 76.22 9.29 -11.54 76.15 9.90 -10.48 76.18 9.60 3 0 7.42 -999 ? O6 UNL D 500 >ASP~D 86 -5.99 75.23 12.64 -7.26 74.37 14.10 -6.62 74.80 13.37 2 0 11.99 -999 ? O6 UNL D 500 >TYR~D 87 -2.49 77.03 7.43 -0.08 77.56 6.07 -1.28 77.30 6.75 3 0 14.54 -999 ? O18 UNL D 500 >PHE~D 88 -8.55 81.32 7.39 -9.93 83.75 7.39 -9.24 82.54 7.39 3 0 7.84 -999 ? O6 UNL D 500 >HIS~D 89 -9.02 81.17 12.44 -11.07 81.47 12.09 -10.05 81.32 12.27 3 0 7.03 -999 ? O6 UNL D 500 >SER~D 90 -3.05 81.44 12.47 -1.90 79.66 11.33 -2.47 80.55 11.90 2 0 -14.73 -999 ? O6 UNL D 500s >ARG~D 91 -0.25 80.99 7.59 2.71 81.47 6.76 1.23 81.23 7.17 2 0 17.52 -999 ? O20 UNL D 500 >THR~D 92 -4.90 86.03 10.08 -6.47 85.12 8.84 -5.69 85.57 9.46 2 0 11.05 -999 ? O6 UNL D 500 >ARG~D 93 -1.80 84.40 15.23 1.18 84.36 16.17 -0.31 84.38 15.70 2 0 19.25 -999 ? O6 UNL D 500s >PRO~D 94 -7.83 89.64 14.51 -5.60 89.86 14.22 -6.71 89.75 14.36 3 0 -14.28 -999 ? O6 UNL D 500s >ALA~D 95 -3.10 93.11 15.76 -1.94 93.60 14.90 -2.52 93.35 15.33 2 0 20.28 -999 ? O6 UNL D 500 >ASP~D 96 -5.26 96.97 16.51 -5.71 97.34 14.52 -5.49 97.15 15.52 2 0 20.58 -999 ? O6 UNL D 500 >TRP~D 97 -12.01 98.95 18.10 -14.00 96.06 19.84 -13.01 97.51 18.97 3 0 19.49 -999 ? O7 UNL D 500 >TYR~D 98 -10.21 99.77 14.23 -11.23 101.83 15.82 -10.72 100.80 15.02 3 0 21.77 -999 ? O6 UNL D 500 >GLU~D 99 -6.15 94.74 11.70 -4.15 94.14 11.76 -5.15 94.44 11.73 2 0 17.73 -999 ? O22 UNL D 500 >SER~D 100 -10.59 92.14 14.68 -9.30 92.24 16.73 -9.94 92.19 15.70 2 0 15.51 -999 ? O6 UNL D 500 >LEU~D 101 -14.25 95.33 14.03 -15.17 96.14 15.86 -14.71 95.74 14.95 3 0 15.90 -999 ? O8 UNL D 500 >MET?D 102 -12.79 93.80 10.05 -12.74 95.40 7.03 -12.77 94.60 8.54 2 0 12.44 -999 ? O22 UNL D 500 >LYS~D 103 -12.11 90.02 10.21 -8.64 85.07 12.31 -10.38 87.54 11.26 2 0 9.48 -999 ? O6 UNL D 500 >ALA~D 104 -15.50 89.39 11.89 -15.97 89.99 13.20 -15.73 89.69 12.54 2 0 9.86 -999 ? O7 UNL D 500 >TYR~D 105 -17.73 93.58 7.88 -19.19 94.64 5.74 -18.46 94.11 6.81 3 0 12.16 -999 ? O22 UNL D 500 >VAL~D 106 -15.47 89.75 6.32 -13.47 90.01 5.31 -14.47 89.88 5.82 3 0 7.59 -999 ? O22 UNL D 500 >ILE~D 107 -15.42 85.59 8.94 -14.59 84.61 9.65 -15.01 85.10 9.30 3 0 4.82 -999 ? O6 UNL D 500 >ASP~D 108 -20.14 87.95 9.50 -22.23 88.05 9.75 -21.18 88.00 9.63 2 0 5.98 -999 ? O12 UNL D 500 >THR~D 109 -20.46 88.62 5.10 -19.62 90.61 5.14 -20.04 89.62 5.12 2 0 9.51 -999 ? O22 UNL D 500 >VAL~D 110 -18.60 86.02 2.93 -16.53 85.78 2.25 -17.56 85.90 2.59 3 0 4.76 -999 ? O22 UNL D 500 >SER~D 111 -20.17 83.08 4.83 -20.37 83.72 7.17 -20.27 83.40 6.00 2 0 -3.64 -999 ? O8 UNL D 500s >ALA~D 112 -23.72 84.56 4.39 -24.27 85.89 4.95 -24.00 85.22 4.67 2 0 6.39 -999 ? O12 UNL D 500 >ASP~D 113 -21.92 85.61 -0.11 -22.10 87.72 -0.09 -22.01 86.67 -0.10 2 0 8.62 -999 ? O22 UNL D 500 >PHE~D 114 -20.59 79.26 1.60 -20.30 76.48 1.49 -20.45 77.87 1.54 3 0 4.36 -999 ? O15 UNL D 500 >TYR~D 115 -24.55 79.81 4.87 -22.73 78.95 6.80 -23.64 79.38 5.84 3 0 -4.58 -999 ? O10 UNL D 500s >ARG~D 116 -28.13 85.69 0.11 -26.69 87.25 2.34 -27.41 86.47 1.23 2 0 9.98 -999 ? O12 UNL D 500 >ALA~D 117 -25.28 80.34 -3.07 -23.81 80.64 -3.42 -24.55 80.49 -3.25 2 0 9.26 -999 ? O17 UNL D 500 >ILE~D 118 -24.59 76.00 -0.99 -23.52 75.96 0.00 -24.06 75.98 -0.50 3 0 8.76 -999 ? O1 UNL D 500 >SER~D 119 -29.12 76.88 -0.25 -29.48 78.63 1.40 -29.30 77.76 0.58 2 0 11.45 -999 ? O12 UNL D 500 >TYR~D 121 -27.10 74.03 -5.75 -26.54 75.75 -7.90 -26.82 74.89 -6.82 3 0 14.62 -999 ? O16 UNL D 500 >VAL~D 122 -29.51 71.30 -0.76 -28.36 72.58 0.65 -28.93 71.94 -0.05 3 0 13.09 -999 ? O1 UNL D 500 >ASP~D 123 -32.67 68.06 1.18 -31.47 67.83 2.96 -32.07 67.95 2.07 2 0 16.09 -999 ? O1 UNL D 500 >ALA~D 124 -35.17 71.24 2.76 -36.70 70.91 2.70 -35.94 71.08 2.73 2 0 18.87 -999 ? O10 UNL D 500 >GLY~D 125 -33.90 69.90 6.10 -33.48 70.33 5.52 -33.69 70.12 5.81 1 0 16.13 -999 ? O10 UNL D 500 >THR~D 126 -30.40 71.13 5.37 -28.79 70.04 4.46 -29.60 70.58 4.91 2 0 12.40 -999 ? O1 UNL D 500 >ARG~D 127 -33.78 76.34 1.28 -34.20 73.89 -0.59 -33.99 75.11 0.35 2 0 17.19 -999 ? O1 UNL D 500 >ASP~D 128 -34.53 74.03 7.91 -36.10 74.99 8.93 -35.31 74.51 8.42 2 0 15.27 -999 ? O10 UNL D 500 >VAL~D 129 -30.31 74.50 9.36 -28.98 72.82 9.94 -29.65 73.66 9.65 3 0 10.02 -999 ? O10 UNL D 500 >ILE~D 130 -28.34 76.90 5.60 -27.53 76.83 4.40 -27.94 76.87 5.00 3 0 8.49 -999 ? O10 UNL D 500 >GLN~D 132 -32.85 77.56 11.97 -32.96 75.81 13.15 -32.91 76.69 12.56 2 0 12.43 -999 ? O10 UNL D 500 >ILE~D 133 -26.46 79.17 10.09 -25.97 78.83 11.08 -26.22 79.00 10.58 3 0 -4.73 -999 ? O10 UNL D 500s >GLN~D 134 -28.50 82.38 6.37 -27.01 83.43 5.25 -27.75 82.90 5.81 2 0 6.56 -999 ? O12 UNL D 500 >THR~D 140 -23.95 92.79 10.24 -23.68 91.87 8.26 -23.82 92.33 9.25 2 0 9.99 -999 ? O12 UNL D 500 >GLU~D 141 -26.56 97.16 8.25 -25.18 98.36 7.13 -25.87 97.76 7.69 2 0 16.72 -999 ? O12 UNL D 500 >VAL~D 142 -23.68 96.70 13.68 -24.01 95.84 15.69 -23.85 96.27 14.69 3 0 15.11 -999 ? O12 UNL D 500 >LEU~D 143 -19.70 94.32 12.14 -18.56 92.86 13.24 -19.13 93.59 12.69 3 0 12.34 -999 ? O12 UNL D 500 >ARG~D 144 -22.10 98.30 5.89 -22.07 101.20 4.80 -22.08 99.75 5.34 2 0 18.55 -999 ? O22 UNL D 500 >GLU~D 145 -22.96 102.49 12.19 -22.65 104.10 10.83 -22.81 103.30 11.51 2 0 22.06 -999 ? O12 UNL D 500 >ARG~D 146 -18.78 98.23 16.66 -18.66 99.57 19.44 -18.72 98.90 18.05 2 0 20.12 -999 ? O11 UNL D 500 >LEU~D 147 -15.93 99.02 9.77 -14.89 97.13 10.26 -15.41 98.07 10.02 3 0 16.41 -999 ? O22 UNL D 500 >ARG~D 148 -20.89 104.45 7.29 -20.38 107.13 8.80 -20.64 105.79 8.04 2 0 24.46 -999 ? O22 UNL D 500 >SER~D 149 -17.71 105.34 11.37 -18.08 105.88 13.70 -17.89 105.61 12.53 2 0 24.53 -999 ? O12 UNL D 500 >ALA~D 150 -14.11 104.58 12.35 -13.61 103.25 12.83 -13.86 103.91 12.59 2 0 22.15 -999 ? O22 UNL D 500 >LEU~D 151 -13.23 104.20 7.56 -12.38 102.27 7.01 -12.80 103.24 7.28 3 0 19.40 -999 ? O22 UNL D 500 >ALA~D 152 -14.71 108.37 8.52 -16.21 108.54 8.80 -15.46 108.45 8.66 2 0 24.98 -999 ? O22 UNL D 500 >ASP~D 153 -13.41 109.57 12.94 -15.42 110.21 12.93 -14.41 109.89 12.94 2 0 28.16 -999 ? O22 UNL D 500 >ASP~D 154 -8.88 107.20 11.71 -6.77 107.11 11.83 -7.82 107.16 11.77 2 0 25.84 -999 ? O22 UNL D 500 >PRO~D 155 -8.14 110.59 7.21 -8.16 108.43 7.74 -8.15 109.51 7.48 3 0 25.95 -999 ? O22 UNL D 500 >ARG~D 156 -4.14 108.73 10.94 -4.31 108.94 14.06 -4.22 108.84 12.50 2 0 29.15 -999 ? O22 UNL D 500 >LEU~D 157 -8.36 103.18 9.71 -8.59 103.16 11.86 -8.48 103.17 10.79 3 0 21.60 -999 ? O22 UNL D 500 >ALA~D 158 -8.02 103.00 5.30 -8.33 104.19 4.39 -8.17 103.60 4.84 2 0 20.13 -999 ? O22 UNL D 500 >SER~D 159 -4.70 101.79 3.82 -2.75 102.63 4.94 -3.73 102.21 4.38 2 0 21.13 -999 ? O22 UNL D 500 >ARG~D 160 -2.89 99.36 10.38 -5.27 99.18 12.31 -4.08 99.27 11.35 2 0 20.52 -999 ? O22 UNL D 500 >LEU~D 161 -8.87 98.44 7.22 -9.37 98.42 9.37 -9.12 98.43 8.29 3 0 16.28 -999 ? O22 UNL D 500 >ALA~D 162 -7.35 97.58 2.86 -6.99 98.74 1.90 -7.17 98.16 2.38 2 0 15.14 -999 ? O22 UNL D 500 >LEU~D 163 -2.89 95.83 3.85 -1.10 96.71 3.01 -1.99 96.27 3.43 3 0 16.47 -999 ? O22 UNL D 500 >TRP~D 164 -8.20 92.98 8.78 -5.62 90.36 10.15 -6.91 91.67 9.46 3 0 13.47 -999 ? O22 UNL D 500 >GLY~D 165 -8.91 92.91 3.86 -8.12 92.69 3.75 -8.51 92.80 3.80 1 0 9.87 -999 ? O22 UNL D 500 >ARG~D 166 -5.15 93.46 -1.79 -5.06 96.45 -1.01 -5.11 94.96 -1.40 2 0 14.11 -999 ? O22 UNL D 500 >ARG~D 167 -2.47 89.29 6.56 -0.68 88.80 9.00 -1.57 89.05 7.78 2 0 16.42 -999 ? O22 UNL D 500 >LEU~D 168 -9.14 88.65 5.39 -9.51 89.08 7.55 -9.33 88.87 6.47 3 0 8.80 -999 ? O22 UNL D 500 >LEU~D 169 -9.53 88.27 0.10 -10.67 88.13 -1.78 -10.10 88.20 -0.84 3 0 -4.67 -999 ? O22 UNL D 500s >GLY~D 170 -5.89 85.66 0.10 -6.36 85.46 0.75 -6.13 85.56 0.43 1 0 7.91 -999 ? O22 UNL D 500 >GLU~D 171 -3.90 84.54 4.65 -2.22 83.27 4.25 -3.06 83.90 4.45 2 0 11.97 -999 ? O20 UNL D 500 >ALA~D 172 -9.26 82.16 2.73 -10.48 83.06 2.87 -9.87 82.61 2.80 2 0 3.98 -999 ? O20 UNL D 500 >LEU~D 173 -8.61 82.52 -2.10 -9.88 83.74 -3.40 -9.24 83.13 -2.75 3 0 4.93 -999 ? O21 UNL D 500 >THR~D 174 -5.79 79.43 -0.47 -3.80 80.14 -0.20 -4.80 79.78 -0.33 2 0 10.10 -999 ? O19 UNL D 500 >GLN~D 175 -6.85 77.80 4.32 -5.14 76.54 4.25 -6.00 77.17 4.29 2 0 10.47 -999 ? O18 UNL D 500 >ALA~D 176 -10.71 76.86 -0.29 -11.54 77.98 -0.90 -11.13 77.42 -0.60 2 0 4.21 -999 ? O18 UNL D 500 >GLN~D 177 -6.38 75.88 -4.67 -7.23 75.62 -6.59 -6.80 75.75 -5.63 2 0 10.91 -999 ? O19 UNL D 500 >ARG~D 178 -5.67 72.34 2.73 -3.81 72.32 5.20 -4.74 72.33 3.96 2 0 13.95 -999 ? O18 UNL D 500 >VAL~D 179 -9.76 71.75 0.65 -11.13 72.29 2.28 -10.45 72.02 1.46 3 0 9.39 -999 ? O18 UNL D 500 >SER~D 180 -10.91 70.99 -2.98 -9.72 72.36 -4.61 -10.31 71.67 -3.80 2 0 10.95 -999 ? O18 UNL D 500 >TYR~D 181 -6.40 69.54 -5.12 -6.10 70.64 -7.69 -6.25 70.09 -6.40 3 0 15.04 -999 ? O19 UNL D 500 >GLU~D 182 -5.66 68.28 1.35 -4.94 68.71 3.32 -5.30 68.50 2.33 2 0 15.27 -999 ? O18 UNL D 500 >HIS~D 183 -12.48 65.97 3.18 -13.75 64.55 4.05 -13.11 65.26 3.61 3 0 13.57 -999 ? O1 UNL D 500 >ALA~D 184 -13.45 67.56 -1.99 -13.12 67.10 -3.41 -13.29 67.33 -2.70 2 0 13.85 -999 ? O16 UNL D 500 >PHE~D 185 -17.62 68.93 0.90 -17.85 71.47 2.05 -17.73 70.20 1.48 3 0 8.67 -999 ? O1 UNL D 500 >LEU~D 186 -18.04 72.30 -2.52 -19.01 74.25 -2.74 -18.52 73.27 -2.63 3 0 8.12 -999 ? O16 UNL D 500 >GLY~D 187 -18.83 69.83 -6.32 -19.17 69.48 -5.66 -19.00 69.66 -5.99 1 0 13.06 -999 ? O16 UNL D 500 >SER~D 188 -20.93 66.80 -5.31 -19.21 65.11 -4.92 -20.07 65.95 -5.11 2 0 16.25 -999 ? O16 UNL D 500 >LEU~D 189 -23.52 69.89 -2.47 -23.74 69.35 -0.36 -23.63 69.62 -1.42 3 0 11.92 -999 ? O1 UNL D 500 >ILE~D 190 -23.10 73.23 -6.21 -22.11 74.18 -5.79 -22.61 73.70 -6.00 3 0 11.84 -999 ? O16 UNL D 500 >ALA~D 196 -15.38 68.10 -14.21 -15.56 67.34 -15.53 -15.47 67.72 -14.87 2 0 20.97 -999 ? O19 UNL D 500 >ALA~D 197 -18.46 70.35 -14.51 -19.80 69.88 -15.07 -19.13 70.11 -14.79 2 0 19.79 -999 ? O17 UNL D 500 >ALA~D 198 -18.84 70.62 -10.73 -19.15 69.46 -9.82 -19.00 70.04 -10.27 2 0 15.84 -999 ? O16 UNL D 500 >GLU~D 200 -15.91 75.52 -14.93 -13.89 75.62 -15.60 -14.90 75.57 -15.26 2 0 16.51 -999 ? O19 UNL D 500 >LEU~D 201 -20.27 74.46 -10.76 -22.33 75.15 -10.44 -21.30 74.81 -10.60 3 0 14.16 -999 ? O17 UNL D 500 >VAL~D 202 -17.16 75.53 -7.50 -16.55 74.10 -5.97 -16.86 74.82 -6.73 3 0 9.76 -999 ? O17 UNL D 500 >SER~D 203 -14.58 77.93 -8.99 -12.79 76.48 -9.69 -13.69 77.20 -9.34 2 0 10.81 -999 ? O19 UNL D 500 >GLY~D 204 -17.42 80.05 -10.36 -17.31 79.76 -9.58 -17.37 79.90 -9.97 1 0 10.90 -999 ? O19 UNL D 500 >LEU~D 205 -19.53 78.72 -6.23 -20.09 78.15 -4.23 -19.81 78.44 -5.23 3 0 7.82 -999 ? O17 UNL D 500 >ILE~D 206 -14.45 80.08 -5.24 -13.34 79.40 -4.55 -13.89 79.74 -4.89 3 0 5.04 -999 ? O19 UNL D 500 >ALA~D 207 -15.02 83.67 -7.78 -14.96 83.43 -9.27 -14.99 83.55 -8.53 2 0 8.54 -999 ? O21 UNL D 500 >GLY~D 208 -18.44 85.28 -7.08 -17.88 85.05 -6.52 -18.16 85.16 -6.80 1 0 7.94 -999 ? O21 UNL D 500 >LEU~D 209 -17.40 84.12 -2.43 -18.74 82.65 -1.56 -18.07 83.38 -2.00 3 0 -4.55 -999 ? O21 UNL D 500s >ALA~D 210 -14.50 87.17 -4.07 -13.41 86.67 -5.01 -13.95 86.92 -4.54 2 0 4.92 -999 ? O22 UNL D 500 >LYS~D 212 -18.92 90.49 -3.56 -22.47 86.99 -5.74 -20.70 88.74 -4.65 2 0 10.38 -999 ? O22 UNL D 500 >HIS~D 213 -13.95 90.28 0.09 -12.53 90.99 1.44 -13.24 90.63 0.76 3 0 5.37 -999 ? O22 UNL D 500 >SER~D 214 -14.26 93.33 -3.07 -12.69 91.81 -4.07 -13.48 92.57 -3.57 2 0 7.53 -999 ? O22 UNL D 500 >LYS~D 215 -17.45 95.35 -3.70 -18.85 93.32 -8.69 -18.15 94.33 -6.20 2 0 12.62 -999 ? O22 UNL D 500 >ARG~D 216 -19.81 92.77 2.22 -19.44 90.05 0.81 -19.63 91.41 1.51 2 0 7.40 -999 ? O22 UNL D 500 >MET?D 217 -14.45 96.72 0.52 -12.65 94.72 2.63 -13.55 95.72 1.57 2 0 9.84 -999 ? O22 UNL D 500 >THR~D 218 -15.16 99.53 -1.99 -15.16 99.71 -4.17 -15.16 99.62 -3.08 2 0 14.91 -999 ? O22 UNL D 500 >GLN~D 219 -20.40 99.40 -1.28 -21.06 101.23 -2.20 -20.73 100.31 -1.74 2 0 17.53 -999 ? O22 UNL D 500 >LEU~D 220 -15.60 99.73 3.85 -16.34 98.65 5.56 -15.97 99.19 4.70 3 0 14.83 -999 ? O22 UNL D 500 >GLY~D 221 -14.05 103.22 1.07 -13.81 102.46 1.25 -13.93 102.84 1.16 1 0 17.88 -999 ? O22 UNL D 500 >LEU~D 222 -11.08 99.59 1.71 -11.04 99.58 3.87 -11.06 99.58 2.79 3 0 14.77 -999 ? O22 UNL D 500