#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1soy n ASN 2 N 0.00 0.00 0.20 7.83 4.13 -1.26 -0.53 115.26 125.63 1soy n ASN 2 Ca 0.00 0.78 0.07 0.00 1.68 0.00 0.00 54.58 57.12 1soy n ASN 2 Cb 0.00 -0.39 0.40 0.00 -1.54 0.00 0.00 39.78 38.25 1soy n ASN 2 CO 0.00 0.00 0.00 -2.24 0.28 0.00 0.00 177.26 175.30 1soy h ASP 3 N 0.00 0.00 0.16 6.41 2.03 -1.98 -0.37 116.42 122.67 1soy h ASP 3 Ca 0.00 0.00 -0.01 0.00 -0.73 0.00 0.00 57.03 56.29 1soy h ASP 3 Cb 0.00 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 38.50 1soy h ASP 3 CO 0.00 0.31 -0.08 0.28 -1.03 0.00 0.00 179.24 178.72 1soy h SER 4 N 0.00 -0.18 -0.02 4.15 0.02 -1.72 -1.85 113.55 113.95 1soy h SER 4 Ca -0.00 -0.35 0.02 0.00 -0.84 0.00 0.00 61.79 60.61 1soy h SER 4 Cb 0.81 0.05 -0.02 0.00 0.14 0.00 0.00 62.40 63.38 1soy h SER 4 CO 0.04 0.33 -0.09 -0.33 -1.14 0.00 0.00 176.83 175.64 1soy h GLU 5 N -0.78 -0.14 -0.99 3.45 4.39 -0.74 -1.15 114.58 118.62 1soy h GLU 5 Ca -0.02 0.01 0.08 0.00 0.34 0.00 0.00 59.36 59.77 1soy h GLU 5 Cb 0.53 0.03 -0.07 0.00 -0.10 0.00 0.00 28.75 29.13 1soy h GLU 5 CO 0.04 -0.09 0.64 0.35 -1.16 0.00 0.00 179.01 178.78 1soy h PHE 6 N -0.14 1.16 -0.50 4.33 3.57 -1.17 -2.06 116.94 122.12 1soy h PHE 6 Ca 0.04 0.03 -0.12 0.00 3.53 0.00 0.00 57.97 61.45 1soy h PHE 6 Cb 0.19 -0.38 -0.02 0.00 2.79 0.00 0.00 35.95 38.54 1soy h PHE 6 CO -0.16 0.56 -0.15 1.12 -2.23 0.00 0.00 178.31 177.45 1soy h HIS 7 N 1.09 1.12 0.15 0.41 2.07 -0.92 -1.88 115.15 117.19 1soy h HIS 7 Ca 0.45 -0.25 0.01 0.00 -2.85 0.00 0.00 60.37 57.73 1soy h HIS 7 Cb 0.28 -0.27 -0.03 0.00 2.57 0.00 0.00 27.41 29.97 1soy h HIS 7 CO -0.00 1.06 -0.23 0.00 -3.07 0.00 0.00 177.93 175.69 1soy h ARG 8 N 0.85 -0.43 -0.68 5.12 3.08 -0.76 0.27 114.38 121.83 1soy h ARG 8 Ca 0.12 0.03 -0.02 0.00 0.07 0.00 0.00 59.98 60.18 1soy h ARG 8 Cb 0.72 0.10 -0.03 0.00 0.08 0.00 0.00 29.97 30.83 1soy h ARG 8 CO 0.05 -0.29 0.35 1.37 -1.07 0.00 0.00 179.97 180.39 1soy h LEU 9 N -0.44 0.87 -0.41 3.04 8.10 -1.46 -2.36 115.31 122.65 1soy h LEU 9 Ca 0.02 -0.11 0.04 0.00 0.11 0.00 0.00 57.88 57.94 1soy h LEU 9 Cb 0.45 -0.22 -0.04 0.00 -0.44 0.00 0.00 40.66 40.41 1soy h LEU 9 CO -0.10 0.74 0.16 0.00 -4.11 0.00 0.00 178.44 175.13 1soy h ALA 10 N 1.17 0.49 -0.85 0.17 0.00 -1.11 -1.43 119.26 117.70 1soy h ALA 10 Ca 0.24 0.04 0.03 0.00 0.00 0.00 0.00 54.91 55.21 1soy h ALA 10 Cb 0.08 -0.00 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 1soy h ALA 10 CO -0.03 -0.22 0.55 -0.44 0.00 0.00 0.00 179.25 179.11 1soy h ASP 11 N 0.34 0.91 -0.26 0.00 3.32 -0.20 0.25 116.42 120.79 1soy h ASP 11 Ca 0.18 -0.01 -0.17 0.00 0.02 0.00 0.00 57.03 57.05 1soy h ASP 11 Cb 0.14 -0.21 -0.00 0.00 0.22 0.00 0.00 39.33 39.48 1soy h ASP 11 CO -0.17 0.63 -0.50 0.06 -1.72 0.00 0.00 179.24 177.54 1soy h GLN 12 N 1.07 0.84 -0.08 3.56 3.07 -1.14 -2.01 115.11 120.41 1soy h GLN 12 Ca 0.33 -0.50 -0.17 0.00 0.09 0.00 0.00 58.65 58.40 1soy h GLN 12 Cb -0.01 0.05 -0.01 0.00 0.08 0.00 0.00 27.48 27.59 1soy h GLN 12 CO -0.11 1.14 -0.69 1.37 0.09 0.00 0.00 178.83 180.63 1soy h LEU 13 N 0.66 0.44 -0.29 0.06 8.10 -1.03 -1.14 115.31 122.10 1soy h LEU 13 Ca 0.03 -0.28 0.07 0.00 0.11 0.00 0.00 57.88 57.80 1soy h LEU 13 Cb 1.10 -0.13 -0.07 0.00 -0.44 0.00 0.00 40.66 41.11 1soy h LEU 13 CO 0.11 1.00 -0.19 -0.50 -4.11 0.00 0.00 178.44 174.75 1soy h TRP 14 N 0.26 -0.49 -0.46 0.17 -0.00 -0.54 0.12 115.95 115.01 1soy h TRP 14 Ca -0.02 0.04 0.02 0.00 -0.00 0.00 0.00 58.89 58.93 1soy h TRP 14 Cb 1.25 0.26 -0.03 0.00 -0.00 0.00 0.00 29.16 30.64 1soy h TRP 14 CO 0.04 -0.27 0.27 1.25 -0.00 0.00 0.00 178.44 179.73 1soy h LEU 15 N -0.16 0.43 0.70 -4.49 5.85 -1.27 -0.93 115.31 115.44 1soy h LEU 15 Ca 0.15 0.01 -0.03 0.00 0.84 0.00 0.00 57.88 58.85 1soy h LEU 15 Cb 0.40 -0.08 -0.01 0.00 0.37 0.00 0.00 40.66 41.34 1soy h LEU 15 CO -0.39 0.30 -0.50 0.74 -0.34 0.00 0.00 178.44 178.26 1soy h THR 16 N 0.53 0.02 -0.73 1.05 2.02 -0.86 -1.47 112.91 113.48 1soy h THR 16 Ca 0.19 0.00 0.15 0.00 0.77 0.00 0.00 66.41 67.52 1soy h THR 16 Cb 0.03 0.02 -0.10 0.00 -1.74 0.00 0.00 68.15 66.35 1soy h THR 16 CO -0.09 0.00 0.21 0.40 0.37 0.00 0.00 175.52 176.41 1soy h ILE 17 N -1.14 0.57 0.35 3.11 2.04 -0.77 0.10 117.51 121.77 1soy h ILE 17 Ca -0.09 -0.11 -0.01 0.00 1.00 0.00 0.00 64.86 65.65 1soy h ILE 17 Cb 0.94 0.22 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 1soy h ILE 17 CO 0.05 0.06 -0.32 -0.33 0.00 0.00 0.00 178.15 177.61 1soy h GLU 18 N 0.32 -0.63 -0.29 2.37 5.08 -1.03 -2.16 114.58 118.24 1soy h GLU 18 Ca 0.41 0.04 -0.01 0.00 -1.00 0.00 0.00 59.36 58.80 1soy h GLU 18 Cb 0.66 0.14 -0.01 0.00 0.50 0.00 0.00 28.75 30.05 1soy h GLU 18 CO -0.47 -0.42 0.14 0.93 -1.00 0.00 0.00 179.01 178.19 1soy h GLU 19 N -0.66 0.43 0.00 2.33 5.08 -1.10 -1.23 114.58 119.42 1soy h GLU 19 Ca -0.05 -0.07 -0.06 0.00 -1.00 0.00 0.00 59.36 58.19 1soy h GLU 19 Cb 0.56 -0.08 -0.01 0.00 0.50 0.00 0.00 28.75 29.73 1soy h GLU 19 CO -0.02 0.41 -0.28 -0.09 -1.00 0.00 0.00 179.01 178.03 1soy h ARG 20 N 0.34 0.00 0.03 2.33 9.65 -0.88 -1.72 114.38 124.12 1soy h ARG 20 Ca 0.10 0.00 -0.22 0.00 -1.10 0.00 0.00 59.98 58.76 1soy h ARG 20 Cb 0.13 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 28.69 1soy h ARG 20 CO -0.01 0.28 -1.18 1.25 2.80 0.00 0.00 179.97 183.11 1soy h LEU 21 N 0.00 0.09 0.03 3.80 7.12 -1.34 -3.41 115.31 121.60 1soy h LEU 21 Ca -0.00 -0.66 -0.00 0.00 0.13 0.00 0.00 57.88 57.34 1soy h LEU 21 Cb 0.91 -0.03 0.00 0.00 -0.53 0.00 0.00 40.66 41.01 1soy h LEU 21 CO 0.04 1.48 -0.01 -0.78 -0.13 0.00 0.00 178.44 179.03 1soy h ASP 22 N -0.81 -0.03 -3.36 1.25 3.58 -1.25 -3.35 116.42 112.45 1soy h ASP 22 Ca -0.30 -0.01 -0.68 0.00 0.42 0.00 0.00 57.03 56.46 1soy h ASP 22 Cb 1.39 0.01 -0.17 0.00 1.72 0.00 0.00 39.33 42.28 1soy h ASP 22 CO -0.12 -0.01 0.06 -0.62 -2.88 0.00 0.00 179.24 175.67 1soy s ASP 23 N -5.17 6.25 0.30 2.28 2.15 -0.65 -5.00 116.67 116.83 1soy s ASP 23 Ca -0.13 -0.74 -0.03 0.00 0.43 0.00 0.00 52.55 52.08 1soy s ASP 23 Cb 0.06 -2.29 -0.01 0.00 -0.30 0.00 0.00 42.92 40.37 1soy s ASP 23 CO 0.66 -0.85 0.39 0.86 -0.17 0.00 0.00 175.17 176.07 1soy s TRP 24 N 2.67 1.03 -0.38 -5.34 -0.00 -1.26 -4.59 118.94 111.07 1soy s TRP 24 Ca 0.17 -1.24 -0.14 0.00 -0.00 0.00 0.00 56.10 54.89 1soy s TRP 24 Cb -0.18 -0.19 0.01 0.00 -0.00 0.00 0.00 33.47 33.11 1soy s TRP 24 CO 0.14 -0.99 0.27 -0.51 -0.00 0.00 0.00 176.95 175.85 1soy s ASP 25 N -3.20 6.04 -0.02 5.86 1.01 -1.26 -5.05 116.67 120.06 1soy s ASP 25 Ca 0.32 -0.72 -0.30 0.00 0.71 0.00 0.00 52.55 52.55 1soy s ASP 25 Cb 0.01 -2.14 0.11 0.00 1.01 0.00 0.00 42.92 41.92 1soy s ASP 25 CO 0.18 -0.36 1.20 -0.83 0.21 0.00 0.00 175.17 175.57 1soy s GLY 26 N 1.68 -0.37 -0.05 0.21 0.00 -1.26 -5.01 107.32 102.52 1soy s GLY 26 Ca 0.05 0.78 0.04 0.00 0.00 0.00 0.00 44.72 45.58 1soy s GLY 26 CO 0.10 0.18 0.62 -0.55 0.00 0.00 0.00 173.10 173.45 1soy h ASP 27 N 2.00 0.20 -4.00 1.64 3.32 -2.06 -3.47 116.42 114.05 1soy h ASP 27 Ca -0.25 -0.40 -0.47 0.00 0.02 0.00 0.00 57.03 55.92 1soy h ASP 27 Cb 1.20 -0.07 0.02 0.00 0.22 0.00 0.00 39.33 40.70 1soy h ASP 27 CO 0.27 1.36 0.39 -0.94 -1.72 0.00 0.00 179.24 178.60 1soy s SER 28 N -6.57 6.68 0.62 6.45 1.04 -1.26 -5.06 113.70 115.60 1soy s SER 28 Ca -0.11 1.97 -0.02 0.00 0.48 0.00 0.00 55.95 58.27 1soy s SER 28 Cb 0.07 -2.57 0.05 0.00 0.10 0.00 0.00 66.02 63.67 1soy s SER 28 CO 0.81 -0.54 0.87 -0.62 0.98 0.00 0.00 173.24 174.74 1soy s ASP 29 N -1.74 5.04 -0.20 7.02 -1.08 -1.26 -4.97 116.67 119.48 1soy s ASP 29 Ca 0.61 0.12 -0.08 0.00 -0.52 0.00 0.00 52.55 52.67 1soy s ASP 29 Cb -0.19 -0.88 0.08 0.00 -1.46 0.00 0.00 42.92 40.47 1soy s ASP 29 CO 0.24 -1.36 0.43 -0.63 0.52 0.00 0.00 175.17 174.37 1soy s ILE 30 N -2.96 -0.50 -0.41 4.11 -1.09 -1.26 -3.16 121.20 115.94 1soy s ILE 30 Ca 0.59 0.14 -0.05 0.00 -2.23 0.00 0.00 60.65 59.10 1soy s ILE 30 Cb -0.10 -0.67 0.10 0.00 -1.58 0.00 0.00 42.46 40.21 1soy s ILE 30 CO 0.41 0.06 0.21 -1.81 -1.23 0.00 0.00 174.94 172.58 1soy s ASP 31 N 2.32 5.34 -0.15 3.58 1.01 0.38 -5.01 116.67 124.14 1soy s ASP 31 Ca -0.04 -1.86 -0.25 0.00 0.71 0.00 0.00 52.55 51.11 1soy s ASP 31 Cb -0.11 -1.87 -0.02 0.00 1.01 0.00 0.00 42.92 41.93 1soy s ASP 31 CO -0.13 -0.54 0.80 0.00 0.21 0.00 0.00 175.17 175.51 1soy s GLU 33 N 1.87 3.53 -0.20 0.00 0.41 0.82 -4.95 118.70 120.18 1soy s GLU 33 Ca 0.38 -0.09 0.00 0.00 -0.41 0.00 0.00 54.97 54.85 1soy s GLU 33 Cb -0.17 -3.21 0.05 0.00 -1.78 0.00 0.00 34.13 29.03 1soy s GLU 33 CO 0.14 0.74 -0.06 0.42 -0.49 0.00 0.00 175.26 176.01 1soy s ILE 34 N -0.95 1.34 0.44 -1.63 1.09 -1.26 -1.88 121.20 118.34 1soy s ILE 34 Ca 0.15 -0.94 0.03 0.00 -1.10 0.00 0.00 60.65 58.80 1soy s ILE 34 Cb -0.12 -1.56 -0.04 0.00 -1.06 0.00 0.00 42.46 39.68 1soy s ILE 34 CO 0.04 0.01 0.04 0.20 -0.10 0.00 0.00 174.94 175.14 1soy s ASN 35 N 1.51 3.46 -0.97 3.58 0.01 0.31 -5.03 114.94 117.81 1soy s ASN 35 Ca -0.03 -1.56 -0.24 0.00 -0.71 0.00 0.00 52.86 50.32 1soy s ASN 35 Cb -0.17 0.24 -0.08 0.00 0.41 0.00 0.00 41.25 41.65 1soy s ASN 35 CO -0.07 -0.75 2.01 -0.83 -1.51 0.00 0.00 177.10 175.94 1soy s GLY 36 N -3.71 -0.02 0.00 0.66 0.00 -1.26 -1.58 107.32 101.40 1soy s GLY 36 Ca 0.21 -1.59 0.00 0.00 0.00 0.00 0.00 44.72 43.34 1soy s GLY 36 CO 0.11 3.64 0.00 0.61 0.00 0.00 0.00 173.10 177.46 1soy n GLY 37 N 6.53 0.59 2.78 0.20 0.00 -1.26 -5.05 105.19 108.98 1soy n GLY 37 Ca 0.42 -0.51 -0.21 0.00 0.00 0.00 0.00 46.02 45.72 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 -2.00 0.28 -0.04 1.61 1.01 -0.61 -3.66 120.40 116.98 1soy s VAL 38 Ca 0.00 0.14 0.03 0.00 0.00 0.00 0.00 61.98 62.15 1soy s VAL 38 Cb 0.00 -0.42 -0.03 0.00 0.00 0.00 0.00 36.38 35.93 1soy s VAL 38 CO 0.00 0.22 -0.12 -0.76 0.00 0.00 0.00 175.10 174.44 1soy s LEU 39 N 1.70 2.89 -0.07 3.92 1.43 0.24 -0.53 118.68 128.26 1soy s LEU 39 Ca 0.00 -0.15 -0.01 0.00 -1.03 0.00 0.00 54.13 52.94 1soy s LEU 39 Cb -0.13 -1.62 0.03 0.00 0.03 0.00 0.00 46.19 44.50 1soy s LEU 39 CO -0.04 0.34 -0.02 -0.89 0.23 0.00 0.00 176.35 175.98 1soy s THR 40 N -0.79 0.50 -0.34 5.49 2.01 -0.79 -0.86 115.64 120.85 1soy s THR 40 Ca 0.12 0.03 -0.15 0.00 0.31 0.00 0.00 61.69 62.00 1soy s THR 40 Cb -0.11 -0.62 -0.01 0.00 0.01 0.00 0.00 72.50 71.77 1soy s THR 40 CO 0.02 0.27 0.37 -0.63 -0.69 0.00 0.00 174.62 173.96 1soy s ILE 41 N 1.81 5.16 -0.13 1.82 1.01 0.03 -0.13 121.20 130.78 1soy s ILE 41 Ca 0.03 0.06 0.01 0.00 0.00 0.00 0.00 60.65 60.75 1soy s ILE 41 Cb -0.13 -3.83 0.02 0.00 0.01 0.00 0.00 42.46 38.53 1soy s ILE 41 CO -0.05 -0.10 -0.15 -0.89 0.00 0.00 0.00 174.94 173.75 1soy s THR 42 N 2.03 1.55 0.46 2.92 2.01 -0.96 -1.61 115.64 122.03 1soy s THR 42 Ca 0.12 -0.64 0.06 0.00 0.31 0.00 0.00 61.69 61.53 1soy s THR 42 Cb -0.16 -1.43 -0.03 0.00 0.01 0.00 0.00 72.50 70.88 1soy s THR 42 CO 0.12 0.45 0.17 0.72 -0.69 0.00 0.00 174.62 175.39 1soy s PHE 43 N 1.23 2.27 0.23 4.92 -0.12 -1.22 -0.47 117.98 124.82 1soy s PHE 43 Ca -0.01 -0.72 0.28 0.00 -0.05 0.00 0.00 56.93 56.43 1soy s PHE 43 Cb -0.14 -1.86 1.22 0.00 -0.63 0.00 0.00 43.02 41.61 1soy s PHE 43 CO -0.06 0.10 1.95 1.05 -0.05 0.00 0.00 175.22 178.21 1soy h GLU 44 N 1.32 0.00 0.00 1.99 -0.00 -1.90 0.11 114.58 116.10 1soy h GLU 44 Ca -0.42 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 58.94 1soy h GLU 44 Cb 1.27 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 30.02 1soy h GLU 44 CO 0.70 0.15 0.00 -0.97 -0.00 0.00 0.00 179.01 178.88 1soy h ASN 45 N 0.00 0.00 0.00 3.06 -0.73 -1.92 -3.47 115.58 112.52 1soy h ASN 45 Ca -0.00 0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.17 1soy h ASN 45 Cb 0.56 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.15 1soy h ASN 45 CO 0.02 0.00 0.00 0.61 -0.37 0.00 0.00 177.43 177.69 1soy n GLY 46 N -0.35 0.75 3.96 1.57 0.00 0.38 -5.08 105.19 106.42 1soy n GLY 46 Ca -0.00 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.78 1soy n GLY 46 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 1soy s SER 47 N -2.49 4.86 -0.03 1.61 0.15 -1.25 -4.90 113.70 111.64 1soy s SER 47 Ca 0.00 0.08 0.00 0.00 0.70 0.00 0.00 55.95 56.73 1soy s SER 47 Cb 0.00 -0.76 0.03 0.00 -1.71 0.00 0.00 66.02 63.58 1soy s SER 47 CO 0.00 -1.50 0.01 -0.75 1.20 0.00 0.00 173.24 172.20 1soy s LYS 48 N -5.04 0.24 -0.16 5.44 2.20 -1.26 -3.41 119.74 117.75 1soy s LYS 48 Ca 0.61 0.10 -0.02 0.00 -0.36 0.00 0.00 55.97 56.30 1soy s LYS 48 Cb -0.09 -0.45 -0.02 0.00 -1.51 0.00 0.00 37.83 35.76 1soy s LYS 48 CO 0.42 -0.15 -0.08 0.42 -0.36 0.00 0.00 175.35 175.60 1soy s ILE 49 N 1.08 3.34 -0.18 5.43 -1.09 -0.64 -4.31 121.20 124.83 1soy s ILE 49 Ca -0.09 -0.54 0.01 0.00 -2.23 0.00 0.00 60.65 57.79 1soy s ILE 49 Cb -0.13 -2.45 0.03 0.00 -1.58 0.00 0.00 42.46 38.33 1soy s ILE 49 CO -0.02 0.49 -0.14 -0.51 -1.23 0.00 0.00 174.94 173.53 1soy s ILE 50 N 0.67 1.75 -0.08 2.92 1.10 0.69 -0.79 121.20 127.46 1soy s ILE 50 Ca -0.05 -0.87 0.04 0.00 -0.51 0.00 0.00 60.65 59.27 1soy s ILE 50 Cb -0.15 -1.69 -0.00 0.00 0.15 0.00 0.00 42.46 40.77 1soy s ILE 50 CO 0.02 0.37 -0.23 -0.63 -2.11 0.00 0.00 174.94 172.36 1soy s ILE 51 N 1.39 1.94 0.14 2.00 1.01 -0.04 -1.79 121.20 125.85 1soy s ILE 51 Ca 0.02 -0.97 -0.24 0.00 0.00 0.00 0.00 60.65 59.46 1soy s ILE 51 Cb -0.14 -1.67 0.07 0.00 0.01 0.00 0.00 42.46 40.72 1soy s ILE 51 CO -0.10 0.54 0.76 0.21 0.00 0.00 0.00 174.94 176.34 1soy s ASN 52 N 0.23 -0.39 -0.26 3.58 3.84 -1.25 -0.59 114.94 120.09 1soy s ASN 52 Ca -0.14 -0.20 -0.07 0.00 0.21 0.00 0.00 52.86 52.66 1soy s ASN 52 Cb -0.16 0.56 0.13 0.00 -0.55 0.00 0.00 41.25 41.22 1soy s ASN 52 CO 0.07 -0.95 0.55 -0.60 -2.79 0.00 0.00 177.10 173.37 1soy s ARG 53 N -3.55 0.48 -0.24 0.43 3.52 -1.24 -1.98 118.95 116.36 1soy s ARG 53 Ca 0.06 1.17 -0.08 0.00 -0.13 0.00 0.00 55.73 56.75 1soy s ARG 53 Cb -0.02 0.53 -0.04 0.00 -1.56 0.00 0.00 34.95 33.87 1soy s ARG 53 CO -0.05 -0.33 0.09 -0.65 -0.81 0.00 0.00 175.30 173.55 1soy s GLN 54 N 2.77 3.78 0.28 5.12 -1.52 -1.26 -5.00 119.66 123.83 1soy s GLN 54 Ca 0.02 -0.42 0.00 0.00 -1.95 0.00 0.00 55.36 53.01 1soy s GLN 54 Cb -0.13 -3.36 0.51 0.00 -0.22 0.00 0.00 33.01 29.82 1soy s GLN 54 CO -0.17 -0.08 1.86 0.93 -0.25 0.00 0.00 175.29 177.58 1soy h GLU 55 N 7.91 1.02 -6.26 2.91 5.08 -1.97 -3.41 114.58 119.86 1soy h GLU 55 Ca -0.37 -0.06 -0.57 0.00 -1.00 0.00 0.00 59.36 57.36 1soy h GLU 55 Cb 1.18 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 30.18 1soy h GLU 55 CO 0.60 0.68 1.20 -2.14 -1.00 0.00 0.00 179.01 178.35 1soy s PRO 56 N -5.97 3.68 0.07 2.33 0.02 -1.26 -4.53 135.00 129.34 1soy s PRO 56 Ca -0.12 1.75 0.00 0.00 0.02 0.00 0.00 61.00 62.65 1soy s PRO 56 Cb 0.21 -4.11 0.00 0.00 0.02 0.00 0.00 34.50 30.62 1soy s PRO 56 CO 0.81 -1.45 0.00 1.28 -0.33 0.00 0.00 177.00 177.31 1soy n LEU 57 N 9.03 -2.30 -1.84 -5.54 4.32 -1.26 -4.83 117.00 114.59 1soy n LEU 57 Ca 0.21 0.53 -0.03 0.00 -0.02 0.00 0.00 56.01 56.70 1soy n LEU 57 Cb 0.45 0.32 -0.04 0.00 -1.62 0.00 0.00 43.42 42.53 1soy n LEU 57 CO 0.66 -0.05 0.90 1.41 -1.22 0.00 0.00 177.39 179.09 1soy n HIS 58 N -0.52 0.00 -5.04 -1.77 8.25 -1.26 -4.84 115.22 110.04 1soy n HIS 58 Ca 0.00 -0.81 -0.32 0.00 -0.26 0.00 0.00 57.72 56.32 1soy n HIS 58 Cb 0.00 -0.72 -0.15 0.00 1.12 0.00 0.00 29.99 30.24 1soy n HIS 58 CO 0.00 0.00 0.00 -0.65 0.64 0.00 0.00 176.34 176.33 1soy s GLN 59 N 0.99 2.81 0.19 -0.41 -0.21 -1.26 -4.62 119.66 117.13 1soy s GLN 59 Ca 0.17 -0.79 0.06 0.00 0.02 0.00 0.00 55.36 54.81 1soy s GLN 59 Cb 0.08 -2.35 -0.04 0.00 1.00 0.00 0.00 33.01 31.70 1soy s GLN 59 CO 0.00 0.38 0.15 0.08 -2.12 0.00 0.00 175.29 173.78 1soy s VAL 60 N -0.12 4.46 -0.02 1.09 1.01 -0.88 -4.35 120.40 121.59 1soy s VAL 60 Ca -0.03 -1.17 -0.01 0.00 0.00 0.00 0.00 61.98 60.76 1soy s VAL 60 Cb -0.14 -3.31 -0.04 0.00 0.00 0.00 0.00 36.38 32.89 1soy s VAL 60 CO 0.04 -0.17 0.08 -1.66 0.00 0.00 0.00 175.10 173.38 1soy s TRP 61 N -1.85 3.30 -0.51 5.22 1.48 -0.84 -0.66 118.94 125.08 1soy s TRP 61 Ca 0.31 0.23 -0.03 0.00 -1.06 0.00 0.00 56.10 55.55 1soy s TRP 61 Cb -0.09 -1.76 0.13 0.00 -1.16 0.00 0.00 33.47 30.59 1soy s TRP 61 CO 0.24 0.56 0.32 -0.51 -4.06 0.00 0.00 176.95 173.49 1soy s LEU 62 N -1.61 5.24 -0.17 -4.66 1.43 -0.60 -3.89 118.68 114.41 1soy s LEU 62 Ca 0.21 -2.44 -0.19 0.00 -1.03 0.00 0.00 54.13 50.69 1soy s LEU 62 Cb -0.12 -1.84 -0.03 0.00 0.03 0.00 0.00 46.19 44.23 1soy s LEU 62 CO 0.12 -0.46 0.55 0.00 0.23 0.00 0.00 176.35 176.79 1soy s ALA 63 N 0.55 3.51 0.00 4.21 0.00 -0.74 -1.91 121.76 127.38 1soy s ALA 63 Ca 0.12 -0.28 0.00 0.00 0.00 0.00 0.00 51.96 51.80 1soy s ALA 63 Cb -0.22 -2.82 0.00 0.00 0.00 0.00 0.00 23.12 20.09 1soy s ALA 63 CO -0.04 -0.33 0.00 -2.37 0.00 0.00 0.00 175.76 173.02 1soy n THR 64 N 4.30 0.00 -0.22 0.00 5.66 -1.26 -0.22 114.28 122.54 1soy n THR 64 Ca -0.04 0.00 -0.01 0.00 -3.05 0.00 0.00 64.05 60.94 1soy n THR 64 Cb 0.51 0.00 0.10 0.00 -1.55 0.00 0.00 70.33 69.38 1soy n THR 64 CO 0.00 0.00 0.00 0.50 -3.05 0.00 0.00 175.07 172.52 1soy h LYS 65 N 0.00 0.60 0.00 1.09 1.63 -1.91 -2.81 116.57 115.18 1soy h LYS 65 Ca 0.00 -0.04 -0.05 0.00 -0.85 0.00 0.00 60.65 59.71 1soy h LYS 65 Cb 0.00 -0.14 -0.01 0.00 -0.60 0.00 0.00 32.23 31.49 1soy h LYS 65 CO 0.00 0.40 -0.24 1.96 -3.45 0.00 0.00 179.45 178.12 1soy h GLN 66 N 0.62 0.00 0.00 1.90 4.20 -1.97 -3.47 115.11 116.39 1soy h GLN 66 Ca 0.30 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.01 1soy h GLN 66 Cb 0.22 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.00 1soy h GLN 66 CO -0.20 0.24 0.00 0.41 -0.67 0.00 0.00 178.83 178.61 1soy n GLY 67 N 0.17 3.21 0.00 3.46 0.00 -1.06 -5.08 105.19 105.89 1soy n GLY 67 Ca 0.00 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.57 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 0.00 3.21 3.16 -0.02 0.00 -1.26 -4.30 105.19 105.99 1soy n GLY 68 Ca 0.00 -0.84 -0.29 0.00 0.00 0.00 0.00 46.02 44.90 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 0.00 2.07 0.42 1.61 2.02 -0.80 -4.90 117.35 117.77 1soy s TYR 69 Ca 0.00 -0.74 -0.05 0.00 -0.37 0.00 0.00 57.07 55.90 1soy s TYR 69 Cb 0.00 -1.40 -0.04 0.00 -0.40 0.00 0.00 41.96 40.11 1soy s TYR 69 CO 0.00 -0.30 0.72 -3.38 -1.57 0.00 0.00 175.55 171.02 1soy s HIS 70 N 0.28 3.52 -0.02 2.71 -3.43 -1.26 -1.56 115.29 115.53 1soy s HIS 70 Ca -0.12 0.77 -0.12 0.00 -0.80 0.00 0.00 55.06 54.79 1soy s HIS 70 Cb -0.15 -2.25 0.02 0.00 -1.43 0.00 0.00 32.58 28.77 1soy s HIS 70 CO 0.05 -0.13 0.26 -0.59 -2.00 0.00 0.00 174.74 172.34 1soy s PHE 71 N -2.52 -0.14 0.48 0.38 -0.71 0.17 -1.48 117.98 114.16 1soy s PHE 71 Ca 0.47 0.23 0.04 0.00 -1.04 0.00 0.00 56.93 56.63 1soy s PHE 71 Cb -0.10 0.06 -0.02 0.00 -1.21 0.00 0.00 43.02 41.75 1soy s PHE 71 CO 0.39 -0.34 0.13 -0.51 -1.34 0.00 0.00 175.22 173.55 1soy s ASP 72 N -1.17 4.26 -0.26 1.98 1.11 0.25 -2.08 116.67 120.76 1soy s ASP 72 Ca -0.12 -1.39 -0.04 0.00 0.18 0.00 0.00 52.55 51.17 1soy s ASP 72 Cb -0.05 0.13 0.01 0.00 1.07 0.00 0.00 42.92 44.07 1soy s ASP 72 CO 0.03 -0.77 0.00 -0.22 1.18 0.00 0.00 175.17 175.39 1soy s LEU 73 N -3.94 3.35 0.07 1.23 2.96 -1.26 -0.42 118.68 120.66 1soy s LEU 73 Ca 0.24 -0.64 -0.16 0.00 -0.22 0.00 0.00 54.13 53.36 1soy s LEU 73 Cb 0.03 -1.78 -0.16 0.00 0.50 0.00 0.00 46.19 44.78 1soy s LEU 73 CO 0.14 -0.11 1.28 0.11 -1.32 0.00 0.00 176.35 176.44 1soy h LYS 74 N 8.13 0.63 0.00 1.98 1.79 -1.82 -3.49 116.57 123.79 1soy h LYS 74 Ca -0.35 -0.49 0.00 0.00 -2.18 0.00 0.00 60.65 57.63 1soy h LYS 74 Cb 1.13 0.09 0.00 0.00 -1.58 0.00 0.00 32.23 31.87 1soy h LYS 74 CO 0.59 1.11 0.00 0.41 -1.08 0.00 0.00 179.45 180.48 1soy n GLY 75 N 0.63 -0.91 0.58 3.86 0.00 -1.26 -4.92 105.19 103.17 1soy n GLY 75 Ca -0.07 0.42 0.06 0.00 0.00 0.00 0.00 46.02 46.42 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 0.00 2.56 -3.70 1.61 5.75 -1.26 -4.92 116.55 116.58 1soy n ASP 76 Ca 0.00 -1.79 -0.11 0.00 -0.01 0.00 0.00 54.79 52.87 1soy n ASP 76 Cb 0.00 -0.14 -0.11 0.00 -1.03 0.00 0.00 41.12 39.84 1soy n ASP 76 CO 0.00 0.00 0.00 -0.70 -0.11 0.00 0.00 177.20 176.39 1soy s GLU 77 N -0.98 0.42 0.00 0.11 2.12 -1.26 -5.14 118.70 113.97 1soy s GLU 77 Ca 0.20 0.74 -0.20 0.00 0.36 0.00 0.00 54.97 56.07 1soy s GLU 77 Cb 0.11 0.05 -0.05 0.00 0.26 0.00 0.00 34.13 34.49 1soy s GLU 77 CO 0.15 -0.13 0.58 -1.58 -0.54 0.00 0.00 175.26 173.75 1soy s TRP 78 N 1.10 3.69 -0.02 5.30 0.52 -1.26 -2.32 118.94 125.95 1soy s TRP 78 Ca -0.07 1.19 0.02 0.00 0.02 0.00 0.00 56.10 57.26 1soy s TRP 78 Cb -0.07 -2.58 0.00 0.00 -1.15 0.00 0.00 33.47 29.67 1soy s TRP 78 CO -0.09 0.38 -0.07 -1.50 0.02 0.00 0.00 176.95 175.69 1soy s ILE 79 N -0.30 0.61 0.19 2.03 2.07 0.43 -0.35 121.20 125.88 1soy s ILE 79 Ca 0.30 -0.28 -0.30 0.00 -1.41 0.00 0.00 60.65 58.96 1soy s ILE 79 Cb -0.18 -0.54 -0.08 0.00 0.13 0.00 0.00 42.46 41.79 1soy s ILE 79 CO 0.17 0.19 0.99 0.00 -1.91 0.00 0.00 174.94 174.38 1soy h ASP 81 N 4.78 -0.29 -3.09 0.00 3.58 -1.60 -3.23 116.42 116.56 1soy h ASP 81 Ca -0.44 -0.19 -0.54 0.00 0.42 0.00 0.00 57.03 56.28 1soy h ASP 81 Cb 1.21 0.07 0.00 0.00 1.72 0.00 0.00 39.33 42.33 1soy h ASP 81 CO 0.70 0.22 0.66 -0.60 -2.88 0.00 0.00 179.24 177.33 1soy s ARG 82 N -3.31 4.37 0.00 0.28 6.06 -1.24 -3.71 118.95 121.40 1soy s ARG 82 Ca -0.10 1.85 0.00 0.00 -2.50 0.00 0.00 55.73 54.98 1soy s ARG 82 Cb 0.01 -3.39 0.00 0.00 0.06 0.00 0.00 34.95 31.63 1soy s ARG 82 CO 0.36 -0.37 0.00 0.45 -2.50 0.00 0.00 175.30 173.24 1soy n SER 83 N 4.33 0.00 0.00 -2.12 2.88 -1.26 -4.42 113.62 113.04 1soy n SER 83 Ca 0.10 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.64 1soy n SER 83 Cb 0.45 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.91 1soy n SER 83 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1soy n GLY 84 N 0.00 0.73 0.00 0.46 0.00 -1.24 -5.13 105.19 100.01 1soy n GLY 84 Ca 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 46.02 45.33 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 0.72 -3.79 1.61 1.02 -1.22 -4.92 120.64 114.06 1soy n GLU 85 Ca 0.00 0.00 -0.13 0.00 -0.02 0.00 0.00 57.16 57.01 1soy n GLU 85 Cb 0.00 0.00 -0.14 0.00 -0.02 0.00 0.00 31.44 31.28 1soy n GLU 85 CO 0.00 0.00 0.00 0.99 1.18 0.00 0.00 177.13 179.30 1soy s THR 86 N 1.63 -0.03 0.00 2.62 2.01 -1.26 -1.61 115.64 119.01 1soy s THR 86 Ca 0.00 0.10 0.00 0.00 0.31 0.00 0.00 61.69 62.10 1soy s THR 86 Cb 0.00 -0.20 0.00 0.00 0.01 0.00 0.00 72.50 72.31 1soy s THR 86 CO 0.00 0.04 0.62 0.33 -0.69 0.00 0.00 174.62 174.92 1soy n PHE 87 N 3.64 0.00 0.14 4.92 7.35 0.53 -1.70 117.46 132.33 1soy n PHE 87 Ca -0.20 0.00 0.05 0.00 -0.76 0.00 0.00 57.45 56.55 1soy n PHE 87 Cb 0.55 -0.16 0.51 0.00 0.35 0.00 0.00 39.48 40.74 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 0.24 0.09 -5.13 4.06 -1.98 -0.57 115.95 112.65 1soy h TRP 88 Ca 0.00 0.00 -0.26 0.00 2.06 0.00 0.00 58.89 60.69 1soy h TRP 88 Cb 0.00 -0.08 0.01 0.00 -1.00 0.00 0.00 29.16 28.09 1soy h TRP 88 CO 0.07 0.19 -1.14 0.22 -3.56 0.00 0.00 178.44 174.21 1soy h ASP 89 N 0.25 0.55 -0.29 -3.49 3.58 -1.96 -1.35 116.42 113.71 1soy h ASP 89 Ca 0.06 -0.52 -0.15 0.00 0.42 0.00 0.00 57.03 56.84 1soy h ASP 89 Cb 0.04 -0.17 -0.00 0.00 1.72 0.00 0.00 39.33 40.92 1soy h ASP 89 CO -0.01 1.36 -0.41 0.25 -2.88 0.00 0.00 179.24 177.55 1soy h LEU 90 N 0.16 0.86 -1.23 2.28 5.85 -0.64 -1.80 115.31 120.80 1soy h LEU 90 Ca -0.13 -0.51 0.11 0.00 0.84 0.00 0.00 57.88 58.19 1soy h LEU 90 Cb 1.83 -0.25 -0.07 0.00 0.37 0.00 0.00 40.66 42.55 1soy h LEU 90 CO 0.20 1.20 0.57 0.25 -0.34 0.00 0.00 178.44 180.32 1soy h LEU 91 N 0.55 0.76 0.42 2.25 5.85 -1.20 0.31 115.31 124.24 1soy h LEU 91 Ca 0.03 0.03 -0.02 0.00 0.84 0.00 0.00 57.88 58.76 1soy h LEU 91 Cb 1.01 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.91 1soy h LEU 91 CO 0.10 0.43 -0.20 -0.08 -0.34 0.00 0.00 178.44 178.34 1soy h GLU 92 N 0.83 -0.54 -0.19 1.25 4.81 -1.03 -1.65 114.58 118.06 1soy h GLU 92 Ca 0.42 0.04 0.05 0.00 -0.13 0.00 0.00 59.36 59.74 1soy h GLU 92 Cb 0.49 0.12 -0.07 0.00 0.63 0.00 0.00 28.75 29.93 1soy h GLU 92 CO -0.19 -0.34 -0.27 0.37 -0.73 0.00 0.00 179.01 177.86 1soy h GLN 93 N -0.59 -0.29 -0.04 1.92 -0.00 -0.89 -0.04 115.11 115.17 1soy h GLN 93 Ca -0.06 0.02 0.04 0.00 -0.00 0.00 0.00 58.65 58.65 1soy h GLN 93 Cb 0.45 0.07 -0.06 0.00 0.00 0.00 0.00 27.48 27.94 1soy h GLN 93 CO 0.09 -0.20 -0.34 0.00 0.00 0.00 0.00 178.83 178.39 1soy h ALA 94 N 0.65 -0.47 -0.46 3.38 0.00 -0.99 -0.90 119.26 120.47 1soy h ALA 94 Ca 0.12 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 55.01 1soy h ALA 94 Cb 0.49 0.61 -0.02 0.00 0.00 0.00 0.00 17.79 18.86 1soy h ALA 94 CO -0.36 -0.84 0.25 0.00 0.00 0.00 0.00 179.25 178.30 1soy h ALA 95 N 0.26 0.59 0.00 0.00 0.00 -1.16 -1.15 119.26 117.81 1soy h ALA 95 Ca 0.07 -0.09 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1soy h ALA 95 Cb 0.57 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.18 1soy h ALA 95 CO -0.30 0.12 -0.03 1.15 0.00 0.00 0.00 179.25 180.18 1soy h THR 96 N 0.61 0.14 0.14 0.00 2.02 -0.86 0.13 112.91 115.09 1soy h THR 96 Ca 0.16 -0.30 -0.01 0.00 0.77 0.00 0.00 66.41 67.03 1soy h THR 96 Cb 0.05 1.26 0.00 0.00 -1.74 0.00 0.00 68.15 67.72 1soy h THR 96 CO -0.03 0.03 -0.07 -0.61 0.37 0.00 0.00 175.52 175.22 1soy h GLN 97 N 0.00 -0.18 0.00 6.66 5.75 -0.59 -2.74 115.11 124.01 1soy h GLN 97 Ca -0.00 0.01 -0.15 0.00 -0.15 0.00 0.00 58.65 58.36 1soy h GLN 97 Cb 0.26 0.04 -0.02 0.00 1.07 0.00 0.00 27.48 28.83 1soy h GLN 97 CO 0.00 -0.12 -0.73 -0.56 -2.65 0.00 0.00 178.83 174.78 1soy h GLN 98 N -0.54 0.00 0.07 1.69 3.07 -1.09 -3.28 115.11 115.03 1soy h GLN 98 Ca -0.02 0.00 -0.22 0.00 0.09 0.00 0.00 58.65 58.50 1soy h GLN 98 Cb 0.14 0.00 -0.01 0.00 0.08 0.00 0.00 27.48 27.69 1soy h GLN 98 CO 0.03 0.73 -1.12 0.00 0.09 0.00 0.00 178.83 178.56 1soy h ALA 99 N 1.27 0.15 -0.05 0.06 0.00 -0.96 -3.45 119.26 116.28 1soy h ALA 99 Ca -0.01 -1.00 0.00 0.00 0.00 0.00 0.00 54.91 53.90 1soy h ALA 99 Cb 1.43 0.44 0.00 0.00 0.00 0.00 0.00 17.79 19.66 1soy h ALA 99 CO 0.09 0.64 0.00 0.41 0.00 0.00 0.00 179.25 180.40 1soy n GLY 100 N 1.65 1.48 3.52 0.00 0.00 -1.03 -4.95 105.19 105.86 1soy n GLY 100 Ca -0.24 -0.18 -0.10 0.00 0.00 0.00 0.00 46.02 45.50 1soy n GLY 100 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 1soy s GLU 101 N -1.52 1.39 -1.13 1.61 -1.05 -1.24 -5.03 118.70 111.73 1soy s GLU 101 Ca 0.00 -0.69 -0.21 0.00 -0.15 0.00 0.00 54.97 53.92 1soy s GLU 101 Cb 0.00 0.57 0.03 0.00 -0.44 0.00 0.00 34.13 34.29 1soy s GLU 101 CO 0.00 -0.60 1.66 0.99 0.95 0.00 0.00 175.26 178.25 1soy s THR 102 N -3.82 3.91 -0.68 1.83 2.01 -1.26 -3.67 115.64 113.96 1soy s THR 102 Ca 0.05 -1.16 -0.24 0.00 0.31 0.00 0.00 61.69 60.65 1soy s THR 102 Cb -0.02 -4.95 0.05 0.00 0.01 0.00 0.00 72.50 67.60 1soy s THR 102 CO -0.06 -1.77 1.07 -0.69 -0.69 0.00 0.00 174.62 172.48 1soy s VAL 103 N 5.85 4.12 0.04 3.82 1.01 -1.26 -4.98 120.40 128.98 1soy s VAL 103 Ca 0.54 -0.05 -0.05 0.00 0.00 0.00 0.00 61.98 62.42 1soy s VAL 103 Cb 0.01 -4.76 -0.01 0.00 0.00 0.00 0.00 36.38 31.61 1soy s VAL 103 CO -0.00 -1.58 0.07 -0.55 0.00 0.00 0.00 175.10 173.05 1soy s SER 104 N 3.65 0.21 -0.01 3.32 0.15 -1.26 -4.36 113.70 115.40 1soy s SER 104 Ca 0.27 -0.56 0.10 0.00 0.70 0.00 0.00 55.95 56.46 1soy s SER 104 Cb -0.13 0.21 -0.14 0.00 -1.71 0.00 0.00 66.02 64.25 1soy s SER 104 CO 0.12 -0.49 0.28 0.33 1.20 0.00 0.00 173.24 174.68 1soy n PHE 105 N 0.80 0.00 1.48 3.44 -0.00 -1.26 -5.11 117.46 116.81 1soy n PHE 105 Ca -0.19 0.00 0.14 0.00 -0.00 0.00 0.00 57.45 57.40 1soy n PHE 105 Cb 0.58 -0.15 0.50 0.00 -0.00 0.00 0.00 39.48 40.41 1soy n PHE 105 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.76 177.30