#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy h ASN 2 N 0.00 0.76 0.17 7.83 -1.07 -2.00 -3.19 115.58 118.08 1soy h ASN 2 Ca 0.00 -0.04 0.01 0.00 0.07 0.00 0.00 56.30 56.34 1soy h ASN 2 Cb 0.00 -0.19 -0.03 0.00 -2.07 0.00 0.00 38.32 36.03 1soy h ASN 2 CO 0.00 0.59 -0.25 -0.78 0.07 0.00 0.00 177.43 177.06 1soy h ASP 3 N 0.87 -0.69 -0.11 6.14 1.82 -1.98 0.21 116.42 122.68 1soy h ASP 3 Ca 0.23 0.07 0.04 0.00 -0.39 0.00 0.00 57.03 56.99 1soy h ASP 3 Cb -0.02 0.25 -0.06 0.00 0.68 0.00 0.00 39.33 40.19 1soy h ASP 3 CO -0.04 -0.35 -0.25 0.28 -1.61 0.00 0.00 179.24 177.27 1soy h SER 4 N -0.48 -0.76 -0.07 2.28 0.02 -1.98 0.53 113.55 113.09 1soy h SER 4 Ca 0.02 0.12 -0.01 0.00 -0.84 0.00 0.00 61.79 61.08 1soy h SER 4 Cb 0.48 0.33 -0.00 0.00 0.14 0.00 0.00 62.40 63.35 1soy h SER 4 CO -0.11 -0.30 0.01 -0.33 -1.14 0.00 0.00 176.83 174.96 1soy h GLU 5 N -0.32 0.11 -0.73 3.45 4.39 -1.52 -1.57 114.58 118.39 1soy h GLU 5 Ca 0.10 -0.03 -0.02 0.00 0.34 0.00 0.00 59.36 59.74 1soy h GLU 5 Cb 0.46 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 29.07 1soy h GLU 5 CO -0.30 0.33 0.36 0.35 -1.16 0.00 0.00 179.01 178.59 1soy h PHE 6 N -0.13 1.03 -0.49 4.33 3.57 -0.92 -1.97 116.94 122.35 1soy h PHE 6 Ca 0.02 -0.04 -0.08 0.00 3.53 0.00 0.00 57.97 61.40 1soy h PHE 6 Cb 0.28 -0.32 -0.02 0.00 2.79 0.00 0.00 35.95 38.67 1soy h PHE 6 CO 0.02 0.74 -0.02 1.25 -2.23 0.00 0.00 178.31 178.07 1soy h HIS 7 N 1.03 0.90 0.39 0.41 2.76 -0.75 0.31 115.15 120.20 1soy h HIS 7 Ca 0.25 -0.14 -0.01 0.00 -2.20 0.00 0.00 60.37 58.27 1soy h HIS 7 Cb 0.09 -0.24 -0.00 0.00 1.55 0.00 0.00 27.41 28.80 1soy h HIS 7 CO 0.01 0.83 -0.23 -0.09 -1.30 0.00 0.00 177.93 177.15 1soy h ARG 8 N 0.78 -0.57 -0.22 5.26 9.65 -1.11 -2.16 114.38 126.01 1soy h ARG 8 Ca 0.15 0.04 0.03 0.00 -1.10 0.00 0.00 59.98 59.10 1soy h ARG 8 Cb 0.49 0.13 -0.03 0.00 -1.39 0.00 0.00 29.97 29.17 1soy h ARG 8 CO 0.02 -0.38 0.02 -0.07 2.80 0.00 0.00 179.97 182.37 1soy h LEU 9 N -0.59 -0.04 -0.31 3.80 3.38 -1.21 -2.57 115.31 117.78 1soy h LEU 9 Ca -0.05 0.04 0.04 0.00 0.09 0.00 0.00 57.88 58.01 1soy h LEU 9 Cb 0.48 0.07 -0.04 0.00 0.09 0.00 0.00 40.66 41.26 1soy h LEU 9 CO 0.06 0.01 0.07 0.00 0.09 0.00 0.00 178.44 178.67 1soy h ALA 10 N 1.18 0.33 0.25 1.53 0.00 -0.35 0.31 119.26 122.50 1soy h ALA 10 Ca 0.10 0.05 -0.01 0.00 0.00 0.00 0.00 54.91 55.05 1soy h ALA 10 Cb 0.12 0.06 0.00 0.00 0.00 0.00 0.00 17.79 17.96 1soy h ALA 10 CO -0.16 -0.33 -0.13 -0.44 0.00 0.00 0.00 179.25 178.19 1soy h ASP 11 N 0.19 -0.31 -0.55 0.00 3.32 -1.40 -1.65 116.42 116.02 1soy h ASP 11 Ca 0.14 0.01 0.07 0.00 0.02 0.00 0.00 57.03 57.28 1soy h ASP 11 Cb 0.14 0.08 -0.06 0.00 0.22 0.00 0.00 39.33 39.72 1soy h ASP 11 CO -0.18 -0.21 0.23 1.56 -1.72 0.00 0.00 179.24 178.92 1soy h GLN 12 N -0.35 0.41 -0.55 3.56 4.20 -1.02 -1.89 115.11 119.46 1soy h GLN 12 Ca -0.03 -0.02 -0.08 0.00 0.06 0.00 0.00 58.65 58.57 1soy h GLN 12 Cb 0.27 -0.09 -0.02 0.00 0.30 0.00 0.00 27.48 27.94 1soy h GLN 12 CO 0.05 0.27 0.01 1.37 -0.67 0.00 0.00 178.83 179.86 1soy h LEU 13 N 0.43 0.92 -0.18 1.46 8.10 -0.96 -1.99 115.31 123.08 1soy h LEU 13 Ca 0.27 -0.24 0.05 0.00 0.11 0.00 0.00 57.88 58.07 1soy h LEU 13 Cb 0.28 -0.24 -0.07 0.00 -0.44 0.00 0.00 40.66 40.18 1soy h LEU 13 CO -0.25 0.97 -0.40 -0.50 -4.11 0.00 0.00 178.44 174.16 1soy h TRP 14 N 0.87 -1.13 -0.66 0.17 -0.00 -0.88 -0.45 115.95 113.88 1soy h TRP 14 Ca 0.16 0.05 0.06 0.00 -0.00 0.00 0.00 58.89 59.16 1soy h TRP 14 Cb 0.50 0.52 -0.06 0.00 -0.00 0.00 0.00 29.16 30.13 1soy h TRP 14 CO 0.03 -0.45 0.36 -0.07 -0.00 0.00 0.00 178.44 178.30 1soy h LEU 15 N -0.44 0.52 0.25 -4.49 3.38 -1.21 -1.12 115.31 112.20 1soy h LEU 15 Ca 0.09 0.03 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1soy h LEU 15 Cb 0.60 -0.06 -0.02 0.00 0.09 0.00 0.00 40.66 41.27 1soy h LEU 15 CO -0.42 0.33 -0.23 0.74 0.09 0.00 0.00 178.44 178.95 1soy h THR 16 N 0.65 0.51 -0.33 0.22 2.02 -1.06 -1.64 112.91 113.28 1soy h THR 16 Ca 0.30 0.00 0.01 0.00 0.77 0.00 0.00 66.41 67.49 1soy h THR 16 Cb 0.21 0.51 -0.02 0.00 -1.74 0.00 0.00 68.15 67.11 1soy h THR 16 CO -0.19 0.00 0.21 0.40 0.37 0.00 0.00 175.52 176.30 1soy h ILE 17 N -0.51 1.06 0.12 3.11 2.04 -0.89 -1.15 117.51 121.31 1soy h ILE 17 Ca -0.01 -0.14 0.02 0.00 1.00 0.00 0.00 64.86 65.72 1soy h ILE 17 Cb 0.46 0.60 -0.05 0.00 -0.74 0.00 0.00 36.82 37.10 1soy h ILE 17 CO -0.04 0.08 -0.42 -0.33 0.00 0.00 0.00 178.15 177.44 1soy h GLU 18 N 0.42 -0.64 0.01 2.37 5.08 -1.13 -2.33 114.58 118.37 1soy h GLU 18 Ca 0.13 0.04 0.03 0.00 -1.00 0.00 0.00 59.36 58.56 1soy h GLU 18 Cb -0.03 0.14 -0.05 0.00 0.50 0.00 0.00 28.75 29.32 1soy h GLU 18 CO -0.04 -0.42 -0.30 0.93 -1.00 0.00 0.00 179.01 178.17 1soy h GLU 19 N -0.66 -0.44 -0.19 2.33 3.07 -1.26 -2.15 114.58 115.28 1soy h GLU 19 Ca 0.02 0.03 0.02 0.00 -0.50 0.00 0.00 59.36 58.93 1soy h GLU 19 Cb 0.68 0.10 -0.02 0.00 -0.84 0.00 0.00 28.75 28.67 1soy h GLU 19 CO -0.24 -0.29 0.04 -0.09 -1.40 0.00 0.00 179.01 177.02 1soy h ARG 20 N -0.45 0.11 0.07 2.33 9.65 -1.00 -0.80 114.38 124.28 1soy h ARG 20 Ca 0.06 -0.01 -0.25 0.00 -1.10 0.00 0.00 59.98 58.68 1soy h ARG 20 Cb 0.54 -0.03 -0.01 0.00 -1.39 0.00 0.00 29.97 29.08 1soy h ARG 20 CO -0.25 0.07 -1.20 1.25 2.80 0.00 0.00 179.97 182.65 1soy h LEU 21 N 0.12 0.23 -0.25 3.80 6.46 -1.49 -3.32 115.31 120.85 1soy h LEU 21 Ca 0.09 -0.26 0.04 0.00 -0.12 0.00 0.00 57.88 57.63 1soy h LEU 21 Cb 0.08 -0.08 -0.04 0.00 -0.73 0.00 0.00 40.66 39.89 1soy h LEU 21 CO -0.11 1.21 -0.00 -0.78 -0.62 0.00 0.00 178.44 178.13 1soy h ASP 22 N 0.04 -0.11 -0.66 1.25 1.82 -1.21 -3.29 116.42 114.27 1soy h ASP 22 Ca -0.10 0.06 0.11 0.00 -0.39 0.00 0.00 57.03 56.71 1soy h ASP 22 Cb 1.90 0.10 -0.08 0.00 0.68 0.00 0.00 39.33 41.93 1soy h ASP 22 CO 0.16 -0.02 0.24 -0.78 -1.61 0.00 0.00 179.24 177.23 1soy h ASP 23 N 0.07 0.21 -0.30 2.28 1.82 -1.24 -3.35 116.42 115.92 1soy h ASP 23 Ca 0.12 0.09 0.03 0.00 -0.39 0.00 0.00 57.03 56.88 1soy h ASP 23 Cb 0.16 0.08 -0.05 0.00 0.68 0.00 0.00 39.33 40.20 1soy h ASP 23 CO -0.21 0.11 -0.28 -0.25 -1.61 0.00 0.00 179.24 177.01 1soy h TRP 24 N 0.40 -0.87 -5.42 0.28 2.91 -1.68 -3.47 115.95 108.10 1soy h TRP 24 Ca 0.34 0.05 -0.02 0.00 1.13 0.00 0.00 58.89 60.39 1soy h TRP 24 Cb 0.46 0.42 0.00 0.00 -0.51 0.00 0.00 29.16 29.53 1soy h TRP 24 CO -0.18 -0.22 -0.04 -3.47 -1.03 0.00 0.00 178.44 173.50 1soy n ASP 25 N -4.04 -7.71 0.00 2.65 2.03 -1.26 -5.05 116.55 103.17 1soy n ASP 25 Ca -0.01 -0.10 0.00 0.00 0.52 0.00 0.00 54.79 55.20 1soy n ASP 25 Cb 0.15 -5.20 0.00 0.00 -0.72 0.00 0.00 41.12 35.36 1soy n ASP 25 CO 0.00 0.00 0.00 0.61 -1.92 0.00 0.00 177.20 175.89 1soy n GLY 26 N -1.76 1.11 0.18 0.27 0.00 -1.26 -4.97 105.19 98.76 1soy n GLY 26 Ca -0.01 -0.75 -0.08 0.00 0.00 0.00 0.00 46.02 45.18 1soy n GLY 26 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1soy h ASP 27 N 0.00 0.44 -3.49 1.61 5.19 -2.04 -3.45 116.42 114.68 1soy h ASP 27 Ca 0.00 -0.27 -0.53 0.00 -0.62 0.00 0.00 57.03 55.61 1soy h ASP 27 Cb 0.00 -0.13 -0.03 0.00 0.18 0.00 0.00 39.33 39.35 1soy h ASP 27 CO 0.00 0.98 -0.05 -0.44 -3.12 0.00 0.00 179.24 176.61 1soy s SER 28 N -6.94 6.72 0.93 6.45 0.01 -1.26 -5.09 113.70 114.51 1soy s SER 28 Ca -0.05 1.06 -0.14 0.00 1.31 0.00 0.00 55.95 58.12 1soy s SER 28 Cb 0.11 -2.28 0.16 0.00 0.21 0.00 0.00 66.02 64.22 1soy s SER 28 CO 0.83 -0.07 1.19 -0.62 0.41 0.00 0.00 173.24 174.98 1soy s ASP 29 N -2.19 3.36 -0.27 2.44 -1.08 -1.26 -4.78 116.67 112.88 1soy s ASP 29 Ca 0.47 0.71 -0.05 0.00 -0.52 0.00 0.00 52.55 53.16 1soy s ASP 29 Cb -0.12 -1.10 0.14 0.00 -1.46 0.00 0.00 42.92 40.39 1soy s ASP 29 CO 0.20 -2.62 0.54 -0.51 0.52 0.00 0.00 175.17 173.30 1soy s ILE 30 N -3.47 -0.87 -0.29 4.11 1.10 -1.26 -3.74 121.20 116.79 1soy s ILE 30 Ca 0.67 0.02 -0.01 0.00 -0.51 0.00 0.00 60.65 60.82 1soy s ILE 30 Cb -0.11 -0.91 0.09 0.00 0.15 0.00 0.00 42.46 41.69 1soy s ILE 30 CO 0.52 -0.01 0.08 -0.62 -2.11 0.00 0.00 174.94 172.80 1soy s ASP 31 N 2.77 3.86 -0.18 4.50 2.15 -0.03 -5.03 116.67 124.71 1soy s ASP 31 Ca 0.07 -1.49 -0.20 0.00 0.43 0.00 0.00 52.55 51.36 1soy s ASP 31 Cb -0.14 -0.86 -0.03 0.00 -0.30 0.00 0.00 42.92 41.60 1soy s ASP 31 CO -0.18 -0.38 0.61 0.00 -0.17 0.00 0.00 175.17 175.04 1soy s GLU 33 N 1.70 4.06 -0.14 0.00 0.41 0.07 -4.97 118.70 119.83 1soy s GLU 33 Ca 0.28 0.29 -0.01 0.00 -0.41 0.00 0.00 54.97 55.12 1soy s GLU 33 Cb -0.16 -3.32 0.04 0.00 -1.78 0.00 0.00 34.13 28.91 1soy s GLU 33 CO 0.11 0.46 -0.03 -1.50 -0.49 0.00 0.00 175.26 173.81 1soy s ILE 34 N -0.28 0.85 -0.44 -1.63 1.10 -1.26 -1.82 121.20 117.70 1soy s ILE 34 Ca 0.21 -0.42 0.05 0.00 -0.51 0.00 0.00 60.65 59.98 1soy s ILE 34 Cb -0.15 -1.06 0.17 0.00 0.15 0.00 0.00 42.46 41.58 1soy s ILE 34 CO 0.09 0.13 0.47 0.21 -2.11 0.00 0.00 174.94 173.73 1soy s ASN 35 N 1.75 0.44 0.00 4.50 3.84 -0.57 -5.04 114.94 119.86 1soy s ASN 35 Ca 0.02 -2.43 0.00 0.00 0.21 0.00 0.00 52.86 50.66 1soy s ASN 35 Cb -0.15 0.47 0.00 0.00 -0.55 0.00 0.00 41.25 41.02 1soy s ASN 35 CO -0.07 -0.14 0.00 0.61 -2.79 0.00 0.00 177.10 174.70 1soy n GLY 36 N 3.06 0.66 0.02 1.21 0.00 -1.26 -1.69 105.19 107.19 1soy n GLY 36 Ca 0.23 0.02 0.00 0.00 0.00 0.00 0.00 46.02 46.28 1soy n GLY 36 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1soy n GLY 37 N 0.00 -0.70 3.14 -0.02 0.00 -1.26 -5.00 105.19 101.34 1soy n GLY 37 Ca 0.00 -0.02 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 1soy n GLY 37 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1soy s VAL 38 N -0.36 1.95 -0.10 1.61 1.01 -0.68 -4.24 120.40 119.59 1soy s VAL 38 Ca 0.01 -0.90 -0.01 0.00 0.00 0.00 0.00 61.98 61.07 1soy s VAL 38 Cb 0.00 -1.74 -0.03 0.00 0.00 0.00 0.00 36.38 34.61 1soy s VAL 38 CO 0.01 0.53 -0.06 -0.76 0.00 0.00 0.00 175.10 174.82 1soy s LEU 39 N 0.97 3.16 -0.21 3.92 1.43 -0.12 -1.50 118.68 126.33 1soy s LEU 39 Ca -0.04 -0.08 -0.04 0.00 -1.03 0.00 0.00 54.13 52.94 1soy s LEU 39 Cb -0.15 -1.72 0.07 0.00 0.03 0.00 0.00 46.19 44.43 1soy s LEU 39 CO -0.05 0.28 0.07 -0.89 0.23 0.00 0.00 176.35 176.00 1soy s THR 40 N -0.31 0.27 -0.35 5.49 2.01 -0.76 -0.92 115.64 121.07 1soy s THR 40 Ca 0.05 -0.54 -0.13 0.00 0.31 0.00 0.00 61.69 61.38 1soy s THR 40 Cb -0.13 -0.94 -0.01 0.00 0.01 0.00 0.00 72.50 71.44 1soy s THR 40 CO 0.02 -0.36 0.24 -0.63 -0.69 0.00 0.00 174.62 173.21 1soy s ILE 41 N 1.96 5.21 -0.10 1.82 1.01 -0.54 -0.75 121.20 129.80 1soy s ILE 41 Ca 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 60.65 60.39 1soy s ILE 41 Cb -0.17 -3.71 -0.01 0.00 0.01 0.00 0.00 42.46 38.58 1soy s ILE 41 CO -0.14 -0.04 -0.17 -0.89 0.00 0.00 0.00 174.94 173.69 1soy s THR 42 N 1.70 2.73 0.44 2.92 2.01 -0.66 -1.50 115.64 123.28 1soy s THR 42 Ca 0.06 -0.79 0.05 0.00 0.31 0.00 0.00 61.69 61.31 1soy s THR 42 Cb -0.18 -2.10 -0.06 0.00 0.01 0.00 0.00 72.50 70.18 1soy s THR 42 CO 0.10 0.55 0.01 0.72 -0.69 0.00 0.00 174.62 175.31 1soy s PHE 43 N 0.14 2.26 0.44 4.92 -0.71 -0.72 -0.85 117.98 123.46 1soy s PHE 43 Ca -0.09 -0.79 0.12 0.00 -1.04 0.00 0.00 56.93 55.13 1soy s PHE 43 Cb -0.15 -1.69 1.01 0.00 -1.21 0.00 0.00 43.02 40.97 1soy s PHE 43 CO 0.05 0.34 2.02 1.05 -1.34 0.00 0.00 175.22 177.35 1soy h GLU 44 N 1.64 0.40 0.00 1.99 -0.00 -1.85 -1.69 114.58 115.07 1soy h GLU 44 Ca -0.44 -0.02 0.00 0.00 -0.00 0.00 0.00 59.36 58.90 1soy h GLU 44 Cb 1.27 -0.09 0.00 0.00 -0.00 0.00 0.00 28.75 29.93 1soy h GLU 44 CO 0.78 0.26 0.00 -1.71 -0.00 0.00 0.00 179.01 178.34 1soy n ASN 45 N -4.47 0.54 -0.37 3.06 5.15 -1.26 -4.83 115.26 113.07 1soy n ASN 45 Ca 0.06 0.64 0.00 0.00 -0.60 0.00 0.00 54.58 54.68 1soy n ASN 45 Cb 0.25 -0.75 0.00 0.00 -0.53 0.00 0.00 39.78 38.75 1soy n ASN 45 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1soy n GLY 46 N -0.07 0.90 3.39 8.20 0.00 -0.64 -5.08 105.19 111.89 1soy n GLY 46 Ca 0.02 -0.63 -0.27 0.00 0.00 0.00 0.00 46.02 45.13 1soy n GLY 46 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1soy s SER 47 N -2.89 3.23 0.20 1.61 0.01 -1.22 -5.01 113.70 109.63 1soy s SER 47 Ca 0.00 -0.79 -0.23 0.00 1.31 0.00 0.00 55.95 56.25 1soy s SER 47 Cb 0.00 -0.22 0.05 0.00 0.21 0.00 0.00 66.02 66.06 1soy s SER 47 CO 0.00 0.14 0.72 -1.59 0.41 0.00 0.00 173.24 172.91 1soy s LYS 48 N -2.27 1.47 -0.09 12.44 -2.85 -1.26 -1.76 119.74 125.41 1soy s LYS 48 Ca 0.15 -0.71 0.01 0.00 -1.00 0.00 0.00 55.97 54.42 1soy s LYS 48 Cb -0.09 0.56 -0.02 0.00 -2.06 0.00 0.00 37.83 36.22 1soy s LYS 48 CO 0.07 -0.66 -0.11 0.42 0.10 0.00 0.00 175.35 175.17 1soy s ILE 49 N -3.73 3.27 -0.24 3.79 -1.09 -0.56 -4.57 121.20 118.08 1soy s ILE 49 Ca 0.07 -0.61 0.00 0.00 -2.23 0.00 0.00 60.65 57.88 1soy s ILE 49 Cb -0.03 -2.34 0.04 0.00 -1.58 0.00 0.00 42.46 38.54 1soy s ILE 49 CO -0.02 0.56 -0.11 -0.63 -1.23 0.00 0.00 174.94 173.51 1soy s ILE 50 N -0.23 2.46 -0.08 2.92 -1.09 0.75 -1.47 121.20 124.45 1soy s ILE 50 Ca 0.02 -1.22 0.02 0.00 -2.23 0.00 0.00 60.65 57.24 1soy s ILE 50 Cb -0.13 -2.27 0.01 0.00 -1.58 0.00 0.00 42.46 38.50 1soy s ILE 50 CO 0.03 0.19 -0.12 -0.63 -1.23 0.00 0.00 174.94 173.18 1soy s ILE 51 N 1.24 1.20 0.31 2.92 1.01 -0.10 -1.83 121.20 125.96 1soy s ILE 51 Ca -0.02 -0.50 -0.19 0.00 0.00 0.00 0.00 60.65 59.95 1soy s ILE 51 Cb -0.17 -1.11 0.04 0.00 0.01 0.00 0.00 42.46 41.24 1soy s ILE 51 CO -0.07 0.37 0.79 0.21 0.00 0.00 0.00 174.94 176.25 1soy s ASN 52 N 0.82 -0.12 -0.04 3.58 3.04 -1.26 -0.95 114.94 120.01 1soy s ASN 52 Ca -0.11 -0.84 -0.03 0.00 0.04 0.00 0.00 52.86 51.92 1soy s ASN 52 Cb -0.15 0.75 0.02 0.00 -1.54 0.00 0.00 41.25 40.33 1soy s ASN 52 CO 0.02 -1.45 0.10 0.00 -3.04 0.00 0.00 177.10 172.73 1soy s ARG 53 N -3.06 0.08 -0.39 0.43 1.70 -1.26 -1.24 118.95 115.21 1soy s ARG 53 Ca 0.14 0.22 0.09 0.00 -0.47 0.00 0.00 55.73 55.70 1soy s ARG 53 Cb -0.05 -0.07 0.28 0.00 -0.57 0.00 0.00 34.95 34.54 1soy s ARG 53 CO 0.09 -0.09 0.59 1.04 -1.08 0.00 0.00 175.30 175.85 1soy n GLN 54 N 3.59 0.84 -2.24 3.89 1.13 -1.26 -4.98 117.38 118.35 1soy n GLN 54 Ca -0.19 -3.31 -0.42 0.00 -1.94 0.00 0.00 57.00 51.14 1soy n GLN 54 Cb 0.55 -1.38 -0.03 0.00 0.11 0.00 0.00 30.24 29.49 1soy n GLN 54 CO 0.00 0.00 0.00 -1.83 -1.44 0.00 0.00 177.06 173.79 1soy s GLU 55 N -1.59 4.31 -0.09 -1.09 4.04 -1.26 -4.93 118.70 118.10 1soy s GLU 55 Ca 0.37 1.96 -0.16 0.00 0.04 0.00 0.00 54.97 57.17 1soy s GLU 55 Cb 0.22 -3.47 -0.13 0.00 0.02 0.00 0.00 34.13 30.77 1soy s GLU 55 CO -0.10 -0.50 0.56 -1.00 -1.84 0.00 0.00 175.26 172.38 1soy h PRO 56 N 7.47 -0.13 0.00 -4.83 0.13 -2.00 -3.48 132.00 129.16 1soy h PRO 56 Ca -0.39 0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.75 1soy h PRO 56 Cb 1.19 0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.35 1soy h PRO 56 CO 0.88 0.28 0.00 1.28 -0.23 0.00 0.00 178.00 180.21 1soy n LEU 57 N -4.83 0.00 -3.54 1.56 4.77 -1.26 -5.01 117.00 108.69 1soy n LEU 57 Ca -0.06 0.00 -0.27 0.00 -0.03 0.00 0.00 56.01 55.65 1soy n LEU 57 Cb 0.23 0.00 -0.10 0.00 -2.33 0.00 0.00 43.42 41.21 1soy n LEU 57 CO 0.19 0.00 -0.21 1.41 -1.33 0.00 0.00 177.39 177.45 1soy n HIS 58 N 0.00 0.63 -3.98 -1.77 8.25 -1.26 -4.88 115.22 112.21 1soy n HIS 58 Ca 0.00 -3.68 -0.13 0.00 -0.26 0.00 0.00 57.72 53.65 1soy n HIS 58 Cb 0.00 -0.09 -0.14 0.00 1.12 0.00 0.00 29.99 30.88 1soy n HIS 58 CO 0.00 0.00 0.00 -1.14 0.64 0.00 0.00 176.34 175.84 1soy s GLN 59 N -0.62 0.17 0.20 -0.41 0.74 -1.26 -4.40 119.66 114.08 1soy s GLN 59 Ca 0.31 -0.10 0.11 0.00 0.05 0.00 0.00 55.36 55.73 1soy s GLN 59 Cb 0.03 -0.15 -0.04 0.00 1.10 0.00 0.00 33.01 33.94 1soy s GLN 59 CO -0.18 0.04 -0.24 0.08 -0.55 0.00 0.00 175.29 174.45 1soy s VAL 60 N -0.11 2.38 0.04 1.34 1.01 -0.91 -4.06 120.40 120.10 1soy s VAL 60 Ca 0.00 -2.04 -0.02 0.00 0.00 0.00 0.00 61.98 59.93 1soy s VAL 60 Cb -0.01 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 34.18 1soy s VAL 60 CO -0.00 -0.13 0.22 -1.66 0.00 0.00 0.00 175.10 173.53 1soy s TRP 61 N -1.70 3.53 -0.38 5.22 1.48 -0.37 -0.39 118.94 126.32 1soy s TRP 61 Ca 0.21 0.33 0.01 0.00 -1.06 0.00 0.00 56.10 55.59 1soy s TRP 61 Cb -0.08 -1.82 0.13 0.00 -1.16 0.00 0.00 33.47 30.54 1soy s TRP 61 CO 0.10 0.59 0.20 -1.17 -4.06 0.00 0.00 176.95 172.62 1soy s LEU 62 N -2.30 2.01 0.07 -4.66 1.98 -0.60 -4.09 118.68 111.09 1soy s LEU 62 Ca 0.33 -2.26 0.02 0.00 -2.89 0.00 0.00 54.13 49.33 1soy s LEU 62 Cb -0.13 -0.79 -0.04 0.00 0.66 0.00 0.00 46.19 45.90 1soy s LEU 62 CO 0.24 -0.31 0.12 0.00 -1.89 0.00 0.00 176.35 174.51 1soy s ALA 63 N 0.87 3.71 0.00 5.97 0.00 -0.76 -1.55 121.76 130.00 1soy s ALA 63 Ca 0.16 -0.95 0.00 0.00 0.00 0.00 0.00 51.96 51.16 1soy s ALA 63 Cb -0.22 -1.56 0.00 0.00 0.00 0.00 0.00 23.12 21.33 1soy s ALA 63 CO -0.06 0.77 0.00 0.25 0.00 0.00 0.00 175.76 176.73 1soy n THR 64 N 0.42 0.00 0.06 0.00 -2.24 -1.26 -0.18 114.28 111.08 1soy n THR 64 Ca -0.08 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.70 1soy n THR 64 Cb 0.51 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.74 1soy n THR 64 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1soy n LYS 65 N -0.71 0.00 0.00 -0.78 4.81 -1.26 -4.77 118.16 115.45 1soy n LYS 65 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1soy n LYS 65 Cb 0.00 -0.43 0.00 0.00 0.02 0.00 0.00 35.03 34.62 1soy n LYS 65 CO 0.00 0.00 0.00 0.94 1.17 0.00 0.00 177.40 179.51 1soy n GLN 66 N -3.44 1.49 0.00 1.64 7.27 -1.26 -4.93 117.38 118.14 1soy n GLN 66 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 57.00 57.07 1soy n GLN 66 Cb 0.04 -0.97 0.00 0.00 2.41 0.00 0.00 30.24 31.72 1soy n GLN 66 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 1soy n GLY 67 N 2.53 0.64 1.68 1.69 0.00 -1.26 -5.04 105.19 105.43 1soy n GLY 67 Ca 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 45.98 1soy n GLY 67 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1soy n GLY 68 N 2.69 0.24 3.67 -0.02 0.00 -1.12 -4.99 105.19 105.66 1soy n GLY 68 Ca 0.00 -0.30 -0.36 0.00 0.00 0.00 0.00 46.02 45.36 1soy n GLY 68 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1soy s TYR 69 N -3.10 3.34 0.32 1.61 1.51 -0.60 -4.65 117.35 115.78 1soy s TYR 69 Ca 0.01 0.28 -0.04 0.00 -1.01 0.00 0.00 57.07 56.32 1soy s TYR 69 Cb -0.00 -2.28 -0.05 0.00 -0.11 0.00 0.00 41.96 39.52 1soy s TYR 69 CO 0.19 0.09 0.57 -3.38 -1.11 0.00 0.00 175.55 171.92 1soy s HIS 70 N 0.98 3.49 -0.04 2.71 -3.43 -1.26 -1.56 115.29 116.18 1soy s HIS 70 Ca 0.09 0.58 -0.06 0.00 -0.80 0.00 0.00 55.06 54.87 1soy s HIS 70 Cb -0.13 -2.07 0.01 0.00 -1.43 0.00 0.00 32.58 28.96 1soy s HIS 70 CO 0.04 0.12 0.14 -0.59 -2.00 0.00 0.00 174.74 172.45 1soy s PHE 71 N -2.20 -0.10 0.21 0.38 -0.71 0.47 -0.94 117.98 115.10 1soy s PHE 71 Ca 0.43 0.23 0.11 0.00 -1.04 0.00 0.00 56.93 56.66 1soy s PHE 71 Cb -0.10 0.02 -0.05 0.00 -1.21 0.00 0.00 43.02 41.68 1soy s PHE 71 CO 0.33 -0.14 -0.22 -0.51 -1.34 0.00 0.00 175.22 173.34 1soy s ASP 72 N -0.35 3.54 -0.31 1.98 1.11 -0.26 -2.14 116.67 120.24 1soy s ASP 72 Ca -0.04 -0.88 -0.19 0.00 0.18 0.00 0.00 52.55 51.62 1soy s ASP 72 Cb -0.03 -0.30 -0.01 0.00 1.07 0.00 0.00 42.92 43.64 1soy s ASP 72 CO 0.01 0.10 0.54 -0.22 1.18 0.00 0.00 175.17 176.78 1soy s LEU 73 N -2.90 4.18 -0.07 1.23 2.96 -1.26 -0.25 118.68 122.57 1soy s LEU 73 Ca 0.23 0.29 -0.23 0.00 -0.22 0.00 0.00 54.13 54.20 1soy s LEU 73 Cb -0.07 -2.67 -0.30 0.00 0.50 0.00 0.00 46.19 43.64 1soy s LEU 73 CO 0.12 -0.41 0.87 0.11 -1.32 0.00 0.00 176.35 175.71 1soy h LYS 74 N 8.24 0.23 0.00 1.98 1.79 -1.66 -3.48 116.57 123.67 1soy h LYS 74 Ca -0.28 -0.40 0.00 0.00 -2.18 0.00 0.00 60.65 57.79 1soy h LYS 74 Cb 1.13 0.15 0.00 0.00 -1.58 0.00 0.00 32.23 31.93 1soy h LYS 74 CO 0.76 1.19 0.00 0.41 -1.08 0.00 0.00 179.45 180.73 1soy n GLY 75 N 1.66 -2.25 0.89 3.86 0.00 -1.26 -4.93 105.19 103.16 1soy n GLY 75 Ca -0.13 0.72 0.11 0.00 0.00 0.00 0.00 46.02 46.72 1soy n GLY 75 CO 0.00 0.00 0.00 2.09 0.00 0.00 0.00 173.32 175.41 1soy n ASP 76 N -1.06 2.87 -3.68 1.61 5.75 -1.26 -4.97 116.55 115.81 1soy n ASP 76 Ca 0.00 -1.92 -0.15 0.00 -0.01 0.00 0.00 54.79 52.71 1soy n ASP 76 Cb 0.00 -0.02 -0.08 0.00 -1.03 0.00 0.00 41.12 40.00 1soy n ASP 76 CO 0.00 0.00 0.00 -1.83 -0.11 0.00 0.00 177.20 175.26 1soy s GLU 77 N -1.81 0.78 -0.13 0.11 -1.05 -1.26 -5.14 118.70 110.21 1soy s GLU 77 Ca 0.26 0.06 -0.11 0.00 -0.15 0.00 0.00 54.97 55.03 1soy s GLU 77 Cb 0.19 0.36 -0.05 0.00 -0.44 0.00 0.00 34.13 34.19 1soy s GLU 77 CO 0.28 -0.22 0.22 -1.58 0.95 0.00 0.00 175.26 174.91 1soy s TRP 78 N -1.10 3.55 -0.14 4.83 0.52 -1.26 -1.61 118.94 123.73 1soy s TRP 78 Ca -0.11 0.58 -0.05 0.00 0.02 0.00 0.00 56.10 56.54 1soy s TRP 78 Cb -0.03 -2.15 -0.04 0.00 -1.15 0.00 0.00 33.47 30.10 1soy s TRP 78 CO 0.06 0.50 0.04 0.42 0.02 0.00 0.00 176.95 177.99 1soy s ILE 79 N -0.36 4.63 -0.08 2.03 1.01 0.65 -0.43 121.20 128.65 1soy s ILE 79 Ca 0.15 -0.11 -0.27 0.00 0.00 0.00 0.00 60.65 60.42 1soy s ILE 79 Cb -0.13 -3.03 -0.02 0.00 0.01 0.00 0.00 42.46 39.29 1soy s ILE 79 CO 0.04 0.53 0.88 0.00 0.00 0.00 0.00 174.94 176.40 1soy h ASP 81 N 6.97 0.80 -2.95 0.00 3.58 -1.38 -2.68 116.42 120.76 1soy h ASP 81 Ca -0.36 -0.38 -0.57 0.00 0.42 0.00 0.00 57.03 56.14 1soy h ASP 81 Cb 1.18 -0.23 -0.04 0.00 1.72 0.00 0.00 39.33 41.97 1soy h ASP 81 CO 0.79 1.12 0.86 -0.13 -2.88 0.00 0.00 179.24 179.00 1soy s ARG 82 N -4.25 4.26 0.00 0.28 3.00 -1.26 -4.03 118.95 116.95 1soy s ARG 82 Ca -0.09 1.65 0.00 0.00 0.00 0.00 0.00 55.73 57.29 1soy s ARG 82 Cb 0.11 -3.72 0.00 0.00 0.00 0.00 0.00 34.95 31.34 1soy s ARG 82 CO 0.86 -0.65 0.00 -1.13 0.00 0.00 0.00 175.30 174.37 1soy n SER 83 N 6.33 0.00 0.00 0.23 3.41 -1.26 -4.30 113.62 118.02 1soy n SER 83 Ca 0.13 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.74 1soy n SER 83 Cb 0.45 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.40 1soy n SER 83 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1soy n GLY 84 N 0.00 0.86 0.00 5.00 0.00 -1.15 -5.12 105.19 104.77 1soy n GLY 84 Ca 0.00 -0.58 0.00 0.00 0.00 0.00 0.00 46.02 45.44 1soy n GLY 84 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1soy n GLU 85 N 0.00 0.98 -3.79 1.61 -0.58 -1.02 -4.92 120.64 112.92 1soy n GLU 85 Ca 0.00 0.00 -0.13 0.00 -0.42 0.00 0.00 57.16 56.61 1soy n GLU 85 Cb 0.00 0.00 -0.12 0.00 -0.57 0.00 0.00 31.44 30.75 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 -0.48 0.00 0.00 177.13 177.64 1soy s THR 86 N 0.19 -0.01 0.00 2.62 2.01 -1.26 -1.29 115.64 117.90 1soy s THR 86 Ca 0.00 0.04 0.00 0.00 0.31 0.00 0.00 61.69 62.04 1soy s THR 86 Cb 0.00 -0.30 0.00 0.00 0.01 0.00 0.00 72.50 72.21 1soy s THR 86 CO 0.00 0.02 0.00 0.33 -0.69 0.00 0.00 174.62 174.28 1soy n PHE 87 N 3.27 0.00 0.15 4.92 7.35 0.43 -0.49 117.46 133.08 1soy n PHE 87 Ca -0.16 0.00 0.01 0.00 -0.76 0.00 0.00 57.45 56.54 1soy n PHE 87 Cb 0.57 0.00 0.19 0.00 0.35 0.00 0.00 39.48 40.59 1soy n PHE 87 CO 0.00 0.00 0.00 -1.49 -0.76 0.00 0.00 176.76 174.51 1soy h TRP 88 N 0.00 0.00 -0.06 -5.13 4.06 -1.95 -2.52 115.95 110.35 1soy h TRP 88 Ca 0.00 0.00 -0.24 0.00 2.06 0.00 0.00 58.89 60.71 1soy h TRP 88 Cb 0.00 0.00 0.01 0.00 -1.00 0.00 0.00 29.16 28.17 1soy h TRP 88 CO 0.00 0.56 -0.90 -0.44 -3.56 0.00 0.00 178.44 174.09 1soy h ASP 89 N 0.00 0.83 -0.18 -3.49 3.32 -1.97 0.27 116.42 115.19 1soy h ASP 89 Ca -0.01 -0.61 -0.07 0.00 0.02 0.00 0.00 57.03 56.37 1soy h ASP 89 Cb 1.11 -0.25 -0.00 0.00 0.22 0.00 0.00 39.33 40.41 1soy h ASP 89 CO 0.07 1.40 -0.17 0.25 -1.72 0.00 0.00 179.24 179.08 1soy h LEU 90 N 0.41 0.46 -0.74 1.55 5.85 -0.77 -2.41 115.31 119.67 1soy h LEU 90 Ca -0.08 -0.47 0.14 0.00 0.84 0.00 0.00 57.88 58.31 1soy h LEU 90 Cb 1.53 -0.13 -0.10 0.00 0.37 0.00 0.00 40.66 42.34 1soy h LEU 90 CO 0.17 0.83 0.26 0.25 -0.34 0.00 0.00 178.44 179.62 1soy h LEU 91 N 0.09 0.20 -0.29 2.25 5.85 -1.47 -0.90 115.31 121.04 1soy h LEU 91 Ca 0.03 0.12 0.05 0.00 0.84 0.00 0.00 57.88 58.92 1soy h LEU 91 Cb 0.70 0.12 -0.04 0.00 0.37 0.00 0.00 40.66 41.80 1soy h LEU 91 CO 0.04 0.06 0.01 -0.08 -0.34 0.00 0.00 178.44 178.14 1soy h GLU 92 N 0.39 0.10 0.09 1.25 4.22 -0.35 0.13 114.58 120.40 1soy h GLU 92 Ca 0.41 -0.01 -0.00 0.00 0.08 0.00 0.00 59.36 59.84 1soy h GLU 92 Cb 0.64 -0.02 0.00 0.00 0.50 0.00 0.00 28.75 29.87 1soy h GLU 92 CO -0.43 0.07 -0.04 0.37 -2.18 0.00 0.00 179.01 176.80 1soy h GLN 93 N 0.10 -0.11 -0.70 1.92 -0.00 -0.88 -0.43 115.11 115.02 1soy h GLN 93 Ca 0.14 0.01 0.10 0.00 -0.00 0.00 0.00 58.65 58.89 1soy h GLN 93 Cb 0.17 0.03 -0.07 0.00 0.00 0.00 0.00 27.48 27.61 1soy h GLN 93 CO -0.22 -0.02 0.33 0.00 0.00 0.00 0.00 178.83 178.93 1soy h ALA 94 N 0.73 0.96 -0.08 3.38 0.00 -1.10 -0.21 119.26 122.93 1soy h ALA 94 Ca -0.01 0.06 -0.09 0.00 0.00 0.00 0.00 54.91 54.87 1soy h ALA 94 Cb 0.15 -0.03 0.00 0.00 0.00 0.00 0.00 17.79 17.91 1soy h ALA 94 CO 0.02 -0.07 -0.31 0.00 0.00 0.00 0.00 179.25 178.89 1soy h ALA 95 N 1.43 0.14 -0.70 0.00 0.00 -0.67 -1.82 119.26 117.65 1soy h ALA 95 Ca 0.35 -0.43 0.14 0.00 0.00 0.00 0.00 54.91 54.97 1soy h ALA 95 Cb 0.38 -0.01 -0.10 0.00 0.00 0.00 0.00 17.79 18.06 1soy h ALA 95 CO -0.28 0.18 0.19 1.15 0.00 0.00 0.00 179.25 180.49 1soy h THR 96 N -0.14 0.58 0.28 0.00 2.02 -0.99 0.56 112.91 115.24 1soy h THR 96 Ca -0.02 -0.10 -0.00 0.00 0.77 0.00 0.00 66.41 67.06 1soy h THR 96 Cb 0.94 0.25 -0.02 0.00 -1.74 0.00 0.00 68.15 67.59 1soy h THR 96 CO 0.06 0.06 -0.26 -0.61 0.37 0.00 0.00 175.52 175.14 1soy h GLN 97 N 0.30 -0.54 -0.53 6.66 5.75 -1.02 0.14 115.11 125.88 1soy h GLN 97 Ca 0.38 0.04 0.03 0.00 -0.15 0.00 0.00 58.65 58.95 1soy h GLN 97 Cb 0.62 0.12 -0.04 0.00 1.07 0.00 0.00 27.48 29.25 1soy h GLN 97 CO -0.45 -0.36 0.31 1.96 -2.65 0.00 0.00 178.83 177.63 1soy h GLN 98 N -0.56 0.59 0.11 1.69 1.08 -0.85 -3.27 115.11 113.90 1soy h GLN 98 Ca -0.01 -0.04 -0.21 0.00 -1.45 0.00 0.00 58.65 56.94 1soy h GLN 98 Cb 0.51 -0.13 0.02 0.00 -0.05 0.00 0.00 27.48 27.83 1soy h GLN 98 CO -0.04 0.39 -0.90 0.00 -0.95 0.00 0.00 178.83 177.33 1soy h ALA 99 N 1.24 -0.04 0.00 3.87 0.00 -0.90 -3.45 119.26 119.98 1soy h ALA 99 Ca 0.22 -0.69 0.00 0.00 0.00 0.00 0.00 54.91 54.43 1soy h ALA 99 Cb 0.05 0.09 0.00 0.00 0.00 0.00 0.00 17.79 17.93 1soy h ALA 99 CO -0.11 0.46 0.00 0.41 0.00 0.00 0.00 179.25 180.01 1soy n GLY 100 N 1.46 0.93 3.48 0.00 0.00 0.49 -4.99 105.19 106.56 1soy n GLY 100 Ca -0.13 -0.06 -0.15 0.00 0.00 0.00 0.00 46.02 45.68 1soy n GLY 100 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1soy s GLU 101 N -0.65 0.84 -0.01 1.61 2.12 -1.12 -5.03 118.70 116.47 1soy s GLU 101 Ca 0.00 0.50 -0.31 0.00 0.36 0.00 0.00 54.97 55.52 1soy s GLU 101 Cb 0.00 0.40 -0.09 0.00 0.26 0.00 0.00 34.13 34.69 1soy s GLU 101 CO 0.00 -0.19 1.98 2.41 -0.54 0.00 0.00 175.26 178.92 1soy n THR 102 N 1.88 0.70 -3.54 -1.70 -1.04 -1.26 -4.14 114.28 105.18 1soy n THR 102 Ca -0.17 -0.16 -0.36 0.00 -2.04 0.00 0.00 64.05 61.32 1soy n THR 102 Cb 0.56 -2.24 -0.07 0.00 -1.82 0.00 0.00 70.33 66.76 1soy n THR 102 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 1soy s VAL 103 N 4.71 5.30 -0.70 12.58 1.01 -1.26 -4.97 120.40 137.06 1soy s VAL 103 Ca 0.91 0.55 -0.19 0.00 0.00 0.00 0.00 61.98 63.25 1soy s VAL 103 Cb -0.48 -3.63 0.12 0.00 0.00 0.00 0.00 36.38 32.38 1soy s VAL 103 CO 0.44 0.40 0.84 -0.55 0.00 0.00 0.00 175.10 176.22 1soy s SER 104 N 0.42 6.34 -0.00 3.32 0.15 -1.26 -4.72 113.70 117.95 1soy s SER 104 Ca 0.17 -1.64 0.02 0.00 0.70 0.00 0.00 55.95 55.20 1soy s SER 104 Cb -0.13 -2.33 -0.03 0.00 -1.71 0.00 0.00 66.02 61.82 1soy s SER 104 CO 0.04 -1.10 0.05 0.49 1.20 0.00 0.00 173.24 173.92 1soy n PHE 105 N 6.33 0.00 1.36 3.44 3.72 -1.26 -4.77 117.46 126.27 1soy n PHE 105 Ca 0.01 0.00 0.13 0.00 -0.05 0.00 0.00 57.45 57.54 1soy n PHE 105 Cb 0.45 -0.04 0.40 0.00 -0.94 0.00 0.00 39.48 39.35 1soy n PHE 105 CO 0.00 0.00 0.00 -2.13 -0.05 0.00 0.00 176.76 174.58