#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qja s SER 12 N 0.00 -0.09 0.71 4.39 0.15 -1.26 -5.06 113.70 112.54 2qja s SER 12 Ca 0.00 0.17 -0.11 0.00 0.70 0.00 0.00 55.95 56.71 2qja s SER 12 Cb 0.00 0.20 0.02 0.00 -1.71 0.00 0.00 66.02 64.53 2qja s SER 12 CO 0.00 -0.05 1.09 -0.44 1.20 0.00 0.00 173.24 175.04 2qja s SER 13 N -0.02 5.37 -0.48 5.45 0.01 -1.26 -0.45 113.70 122.33 2qja s SER 13 Ca -0.01 1.17 -0.46 0.00 1.31 0.00 0.00 55.95 57.97 2qja s SER 13 Cb -0.01 -1.98 -0.19 0.00 0.21 0.00 0.00 66.02 64.05 2qja s SER 13 CO 0.00 -1.39 1.68 0.00 0.41 0.00 0.00 173.24 173.94 2qja s LYS 15 N 3.41 1.59 0.36 0.00 1.02 -0.61 -4.94 119.74 120.56 2qja s LYS 15 Ca 1.06 -1.60 -0.17 0.00 0.02 0.00 0.00 55.97 55.29 2qja s LYS 15 Cb -1.46 0.39 -0.09 0.00 -0.52 0.00 0.00 37.83 36.15 2qja s LYS 15 CO 0.79 -0.62 0.80 0.50 -0.92 0.00 0.00 175.35 175.90 2qja s ARG 16 N -3.69 4.06 0.03 1.68 3.52 -1.26 -2.10 118.95 121.19 2qja s ARG 16 Ca 0.32 0.80 0.02 0.00 -0.13 0.00 0.00 55.73 56.74 2qja s ARG 16 Cb 0.02 -2.35 -0.02 0.00 -1.56 0.00 0.00 34.95 31.04 2qja s ARG 16 CO 0.15 0.09 -0.07 -1.01 -0.81 0.00 0.00 175.30 173.65 2qja s HIS 17 N -2.06 0.63 0.58 5.12 3.76 0.59 -4.95 115.29 118.96 2qja s HIS 17 Ca 0.56 -0.36 -0.17 0.00 -0.15 0.00 0.00 55.06 54.94 2qja s HIS 17 Cb -0.10 -0.38 -0.04 0.00 1.11 0.00 0.00 32.58 33.17 2qja s HIS 17 CO 0.17 -0.05 1.08 -1.25 -0.85 0.00 0.00 174.74 173.83 2qja s PRO 18 N -1.09 3.28 -0.30 8.40 0.04 -1.26 -1.52 135.00 142.55 2qja s PRO 18 Ca -0.06 1.35 -0.11 0.00 0.04 0.00 0.00 61.00 62.23 2qja s PRO 18 Cb -0.07 -2.02 0.14 0.00 0.04 0.00 0.00 34.50 32.59 2qja s PRO 18 CO 0.00 -0.86 0.74 -1.17 0.04 0.00 0.00 177.00 175.75 2qja s LEU 19 N -4.28 -1.00 -0.19 -3.56 2.96 -1.26 -4.72 118.68 106.62 2qja s LEU 19 Ca 0.67 1.35 -0.08 0.00 -0.22 0.00 0.00 54.13 55.85 2qja s LEU 19 Cb -0.19 2.13 -0.04 0.00 0.50 0.00 0.00 46.19 48.59 2qja s LEU 19 CO 0.33 -0.19 0.09 -0.47 -1.32 0.00 0.00 176.35 174.79 2qja s TYR 20 N 2.78 3.30 -0.35 5.38 5.04 -1.26 -1.08 117.35 131.15 2qja s TYR 20 Ca -0.04 0.15 -0.10 0.00 -2.44 0.00 0.00 57.07 54.63 2qja s TYR 20 Cb -0.10 -2.11 0.02 0.00 0.35 0.00 0.00 41.96 40.11 2qja s TYR 20 CO -0.19 0.19 0.18 0.08 -1.34 0.00 0.00 175.55 174.48 2qja s VAL 21 N 0.39 4.54 -0.20 3.14 1.01 -0.26 -4.94 120.40 124.09 2qja s VAL 21 Ca 0.05 -0.74 -0.19 0.00 0.00 0.00 0.00 61.98 61.10 2qja s VAL 21 Cb -0.12 -3.47 -0.03 0.00 0.00 0.00 0.00 36.38 32.76 2qja s VAL 21 CO -0.00 -0.14 0.54 -0.62 0.00 0.00 0.00 175.10 174.88 2qja s ASP 22 N 1.56 6.60 -0.02 3.32 -1.08 -1.26 -1.93 116.67 123.85 2qja s ASP 22 Ca 0.03 0.72 -0.24 0.00 -0.52 0.00 0.00 52.55 52.53 2qja s ASP 22 Cb -0.18 -2.31 -0.18 0.00 -1.46 0.00 0.00 42.92 38.79 2qja s ASP 22 CO 0.06 -0.20 1.15 -0.26 0.52 0.00 0.00 175.17 176.44 2qja h PHE 23 N 7.45 -0.18 -0.46 -5.34 0.04 -0.32 -3.10 116.94 115.03 2qja h PHE 23 Ca -0.33 -0.00 0.08 0.00 2.80 0.00 0.00 57.97 60.51 2qja h PHE 23 Cb 1.15 0.06 -0.10 0.00 2.20 0.00 0.00 35.95 39.27 2qja h PHE 23 CO 0.70 0.23 -0.41 0.66 -0.60 0.00 0.00 178.31 178.89 2qja h SER 24 N -0.68 -1.39 0.00 2.17 4.64 -1.86 0.21 113.55 116.65 2qja h SER 24 Ca -0.02 0.22 0.00 0.00 -0.47 0.00 0.00 61.79 61.52 2qja h SER 24 Cb 0.50 0.62 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 2qja h SER 24 CO 0.03 -0.35 0.03 -0.67 -0.87 0.00 0.00 176.83 175.00 2qja n ASP 25 N -5.41 0.00 0.00 4.97 2.03 -1.22 -3.03 116.55 113.89 2qja n ASP 25 Ca 0.00 0.01 0.00 0.00 0.52 0.00 0.00 54.79 55.33 2qja n ASP 25 Cb 0.35 -0.01 0.00 0.00 -0.72 0.00 0.00 41.12 40.74 2qja n ASP 25 CO 0.00 0.00 0.00 0.55 -1.92 0.00 0.00 177.20 175.83 2qja n VAL 26 N -0.69 0.00 0.00 5.18 3.14 0.65 -4.96 118.33 121.65 2qja n VAL 26 Ca 0.00 0.00 0.00 0.00 -2.96 0.00 0.00 64.34 61.38 2qja n VAL 26 Cb 0.03 0.42 0.00 0.00 -1.06 0.00 0.00 33.84 33.23 2qja n VAL 26 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2qja n GLY 27 N 0.00 1.30 1.45 7.55 0.00 -0.59 -5.01 105.19 109.88 2qja n GLY 27 Ca 0.00 -0.04 -0.08 0.00 0.00 0.00 0.00 46.02 45.90 2qja n GLY 27 CO 0.00 0.00 0.00 0.79 0.00 0.00 0.00 173.32 174.11 2qja n TRP 28 N 0.00 1.23 -0.57 1.61 8.01 -1.07 -4.19 117.44 122.46 2qja n TRP 28 Ca 0.00 -0.94 0.45 0.00 -1.31 0.00 0.00 57.50 55.70 2qja n TRP 28 Cb 0.00 -0.50 0.73 0.00 -2.01 0.00 0.00 31.31 29.54 2qja n TRP 28 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.69 174.97 2qja n ASN 29 N -0.12 0.13 0.00 -0.99 2.85 -1.24 -2.37 115.26 113.53 2qja n ASN 29 Ca 0.23 1.23 0.00 0.00 -0.11 0.00 0.00 54.58 55.93 2qja n ASN 29 Cb 0.94 -0.61 0.00 0.00 1.24 0.00 0.00 39.78 41.35 2qja n ASN 29 CO 0.00 0.00 0.00 -0.90 -2.11 0.00 0.00 177.26 174.25 2qja n ASP 30 N -4.40 0.37 -0.00 1.20 5.68 -1.26 -4.46 116.55 113.68 2qja n ASP 30 Ca 0.42 -0.73 0.08 0.00 -0.50 0.00 0.00 54.79 54.05 2qja n ASP 30 Cb 1.75 0.22 -0.10 0.00 -1.14 0.00 0.00 41.12 41.85 2qja n ASP 30 CO 0.00 0.00 0.00 -2.67 -1.33 0.00 0.00 177.20 173.20 2qja n TRP 31 N -0.22 0.00 -3.86 2.11 4.27 -1.22 -4.91 117.44 113.60 2qja n TRP 31 Ca 0.00 0.00 -0.35 0.00 -3.89 0.00 0.00 57.50 53.26 2qja n TRP 31 Cb 0.06 -0.11 -0.13 0.00 -1.36 0.00 0.00 31.31 29.77 2qja n TRP 31 CO 0.00 0.00 0.00 0.42 -2.29 0.00 0.00 177.69 175.82 2qja s ILE 32 N -2.67 3.05 0.22 -1.67 1.01 -1.00 -2.28 121.20 117.86 2qja s ILE 32 Ca 0.02 -1.79 -0.06 0.00 0.00 0.00 0.00 60.65 58.82 2qja s ILE 32 Cb 0.11 -2.96 0.09 0.00 0.01 0.00 0.00 42.46 39.72 2qja s ILE 32 CO 0.65 -0.42 1.70 0.58 0.00 0.00 0.00 174.94 177.45 2qja h VAL 33 N 6.43 1.26 -2.24 2.92 2.07 -1.34 -3.46 116.25 121.89 2qja h VAL 33 Ca -0.16 -1.07 -0.07 0.00 0.82 0.00 0.00 66.70 66.23 2qja h VAL 33 Cb 1.05 0.78 -0.21 0.00 -1.52 0.00 0.00 31.29 31.38 2qja h VAL 33 CO 0.61 0.39 0.03 0.00 0.02 0.00 0.00 177.57 178.62 2qja s ALA 34 N -5.06 -1.53 1.00 1.67 0.00 -0.92 -4.69 121.76 112.23 2qja s ALA 34 Ca -0.11 1.55 0.00 0.00 0.00 0.00 0.00 51.96 53.40 2qja s ALA 34 Cb 0.14 -0.71 0.00 0.00 0.00 0.00 0.00 23.12 22.55 2qja s ALA 34 CO 0.84 -0.31 0.00 -0.35 0.00 0.00 0.00 175.76 175.94 2qja n PRO 35 N 2.22 -0.65 0.05 0.00 -0.04 -1.26 -1.20 135.00 134.12 2qja n PRO 35 Ca -0.16 0.00 0.12 0.00 -0.04 0.00 0.00 63.50 63.42 2qja n PRO 35 Cb 0.56 0.00 0.17 0.00 -0.04 0.00 0.00 33.50 34.19 2qja n PRO 35 CO 0.00 0.00 0.00 -0.35 -0.04 0.00 0.00 175.50 175.11 2qja n PRO 36 N -1.28 0.28 -3.94 0.54 -0.05 -1.26 -4.98 135.00 124.30 2qja n PRO 36 Ca 0.00 0.07 -0.00 0.00 -0.05 0.00 0.00 63.50 63.52 2qja n PRO 36 Cb 0.00 -1.67 0.02 0.00 -0.05 0.00 0.00 33.50 31.80 2qja n PRO 36 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 175.50 175.65 2qja s GLY 37 N -3.62 0.01 0.03 0.55 0.00 -1.26 0.50 107.32 103.54 2qja s GLY 37 Ca 0.06 -0.18 -0.27 0.00 0.00 0.00 0.00 44.72 44.34 2qja s GLY 37 CO 0.73 4.02 0.75 -2.52 0.00 0.00 0.00 173.10 176.07 2qja s TYR 38 N -2.08 -0.48 -0.56 1.90 1.13 -0.82 -4.97 117.35 111.48 2qja s TYR 38 Ca 0.26 0.48 -0.26 0.00 -1.41 0.00 0.00 57.07 56.14 2qja s TYR 38 Cb -0.02 0.51 0.04 0.00 -1.10 0.00 0.00 41.96 41.39 2qja s TYR 38 CO 0.03 -0.66 1.04 -1.01 -2.51 0.00 0.00 175.55 172.44 2qja s HIS 39 N -2.79 2.73 -0.02 -3.49 3.76 -1.26 -1.10 115.29 113.12 2qja s HIS 39 Ca -0.00 0.18 0.08 0.00 -0.15 0.00 0.00 55.06 55.16 2qja s HIS 39 Cb -0.01 -4.24 -0.24 0.00 1.11 0.00 0.00 32.58 29.21 2qja s HIS 39 CO -0.06 -1.43 0.76 0.00 -0.85 0.00 0.00 174.74 173.16 2qja h ALA 40 N 9.39 0.61 -2.88 -1.40 0.00 -1.43 -3.45 119.26 120.09 2qja h ALA 40 Ca -0.26 -1.33 0.30 0.00 0.00 0.00 0.00 54.91 53.63 2qja h ALA 40 Cb 1.07 0.38 -0.11 0.00 0.00 0.00 0.00 17.79 19.12 2qja h ALA 40 CO 1.12 1.45 -0.70 1.19 0.00 0.00 0.00 179.25 182.31 2qja n PHE 41 N -3.19 -2.99 -3.70 0.00 3.72 -0.87 -2.09 117.46 108.34 2qja n PHE 41 Ca -0.16 1.56 -0.09 0.00 -0.05 0.00 0.00 57.45 58.72 2qja n PHE 41 Cb 1.03 -2.72 -0.02 0.00 -0.94 0.00 0.00 39.48 36.84 2qja n PHE 41 CO 0.00 0.00 0.00 1.52 -0.05 0.00 0.00 176.76 178.23 2qja s TYR 42 N -3.16 -0.31 -0.09 1.38 -0.85 -0.58 -4.66 117.35 109.09 2qja s TYR 42 Ca 0.00 -0.06 -0.02 0.00 -0.52 0.00 0.00 57.07 56.47 2qja s TYR 42 Cb 0.00 0.65 -0.03 0.00 0.38 0.00 0.00 41.96 42.96 2qja s TYR 42 CO 0.00 -1.10 -0.01 0.00 -1.52 0.00 0.00 175.55 172.92 2qja s HIS 44 N -0.73 -0.54 0.00 0.00 5.04 -0.89 -4.82 115.29 113.35 2qja s HIS 44 Ca 0.11 0.75 0.00 0.00 -1.54 0.00 0.00 55.06 54.39 2qja s HIS 44 Cb -0.12 0.46 0.00 0.00 0.04 0.00 0.00 32.58 32.97 2qja s HIS 44 CO 0.02 -0.59 0.00 0.41 -2.34 0.00 0.00 174.74 172.24 2qja n GLY 45 N 0.47 3.82 3.75 1.59 0.00 -1.26 -1.58 105.19 111.99 2qja n GLY 45 Ca -0.16 -1.65 -0.39 0.00 0.00 0.00 0.00 46.02 43.82 2qja n GLY 45 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2qja n GLU 46 N -1.85 1.79 -3.77 1.61 -0.58 0.41 -3.86 120.64 114.39 2qja n GLU 46 Ca 0.00 0.66 -0.34 0.00 -0.42 0.00 0.00 57.16 57.06 2qja n GLU 46 Cb 0.00 -2.60 -0.10 0.00 -0.57 0.00 0.00 31.44 28.17 2qja n GLU 46 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 2qja s PRO 48 N -0.60 1.45 -0.18 0.00 0.04 -1.26 -4.71 135.00 129.72 2qja s PRO 48 Ca 0.20 -0.59 -0.13 0.00 0.04 0.00 0.00 61.00 60.52 2qja s PRO 48 Cb -0.16 -2.10 -0.05 0.00 0.04 0.00 0.00 34.50 32.23 2qja s PRO 48 CO -0.07 -1.75 0.26 0.12 0.04 0.00 0.00 177.00 175.61 2qja s PHE 49 N -3.46 3.42 0.38 0.56 5.36 -1.26 -2.64 117.98 120.35 2qja s PHE 49 Ca 0.67 0.50 -0.22 0.00 -0.96 0.00 0.00 56.93 56.93 2qja s PHE 49 Cb -0.06 -2.33 -0.10 0.00 -0.34 0.00 0.00 43.02 40.18 2qja s PHE 49 CO 0.48 0.19 0.92 -1.25 -1.46 0.00 0.00 175.22 174.09 2qja s PRO 50 N 0.65 4.30 -0.13 10.12 0.04 -1.26 -5.10 135.00 143.62 2qja s PRO 50 Ca 0.14 1.12 -0.29 0.00 0.04 0.00 0.00 61.00 62.01 2qja s PRO 50 Cb -0.13 -2.40 -0.04 0.00 0.04 0.00 0.00 34.50 31.98 2qja s PRO 50 CO 0.03 0.09 1.59 -0.51 0.04 0.00 0.00 177.00 178.25 2qja s LEU 51 N -2.82 4.13 1.03 -3.56 1.43 -1.08 -5.01 118.68 112.80 2qja s LEU 51 Ca 0.57 1.92 -0.15 0.00 -1.03 0.00 0.00 54.13 55.45 2qja s LEU 51 Cb -0.12 -3.53 0.21 0.00 0.03 0.00 0.00 46.19 42.77 2qja s LEU 51 CO 0.17 -1.04 1.15 0.00 0.23 0.00 0.00 176.35 176.85 2qja s ALA 52 N 4.46 1.32 0.13 4.21 0.00 -1.26 -4.93 121.76 125.70 2qja s ALA 52 Ca 0.70 -0.75 -0.24 0.00 0.00 0.00 0.00 51.96 51.67 2qja s ALA 52 Cb -0.29 -2.95 -0.02 0.00 0.00 0.00 0.00 23.12 19.86 2qja s ALA 52 CO 0.27 -2.84 1.65 0.22 0.00 0.00 0.00 175.76 175.06 2qja h ASP 53 N -1.95 -0.66 0.00 0.00 1.82 -2.03 -2.72 116.42 110.88 2qja h ASP 53 Ca -0.48 0.11 0.00 0.00 -0.39 0.00 0.00 57.03 56.26 2qja h ASP 53 Cb 1.30 0.29 0.00 0.00 0.68 0.00 0.00 39.33 41.61 2qja h ASP 53 CO 0.48 -0.27 0.00 0.00 -1.61 0.00 0.00 179.24 177.84 2qja n HIS 54 N -5.35 0.00 1.54 0.28 1.44 -1.26 -1.90 115.22 109.97 2qja n HIS 54 Ca -0.03 0.00 0.14 0.00 -2.01 0.00 0.00 57.72 55.82 2qja n HIS 54 Cb 0.26 0.00 0.56 0.00 0.12 0.00 0.00 29.99 30.94 2qja n HIS 54 CO 0.00 0.00 0.00 1.28 -2.81 0.00 0.00 176.34 174.81 2qja n LEU 55 N -0.99 1.31 -4.09 2.39 4.77 -1.03 -4.92 117.00 114.45 2qja n LEU 55 Ca 0.08 -0.43 -0.44 0.00 -0.03 0.00 0.00 56.01 55.19 2qja n LEU 55 Cb 0.04 -0.01 0.01 0.00 -2.33 0.00 0.00 43.42 41.13 2qja n LEU 55 CO 0.06 0.22 -0.19 0.59 -1.33 0.00 0.00 177.39 176.75 2qja n ASN 56 N 0.00 -3.50 -4.85 -1.43 4.13 -0.80 -1.54 115.26 107.27 2qja n ASN 56 Ca 0.19 -1.25 -0.32 0.00 1.68 0.00 0.00 54.58 54.88 2qja n ASN 56 Cb 0.33 -1.50 -0.04 0.00 -1.54 0.00 0.00 39.78 37.03 2qja n ASN 56 CO 0.00 0.00 0.00 -0.44 0.28 0.00 0.00 177.26 177.10 2qja s SER 57 N -3.66 6.63 0.55 6.41 0.01 -1.26 -4.45 113.70 117.93 2qja s SER 57 Ca 0.44 1.45 -0.06 0.00 1.31 0.00 0.00 55.95 59.09 2qja s SER 57 Cb -0.24 -2.46 -0.02 0.00 0.21 0.00 0.00 66.02 63.51 2qja s SER 57 CO 0.93 -0.51 0.87 0.42 0.41 0.00 0.00 173.24 175.37 2qja s THR 58 N -2.50 4.35 0.29 1.44 -4.23 -1.26 -4.94 115.64 108.80 2qja s THR 58 Ca 0.57 0.22 0.04 0.00 -1.18 0.00 0.00 61.69 61.34 2qja s THR 58 Cb -0.10 -3.69 0.29 0.00 1.34 0.00 0.00 72.50 70.33 2qja s THR 58 CO 0.29 -0.73 1.77 0.78 -0.54 0.00 0.00 174.62 176.20 2qja h ASN 59 N -0.03 0.73 -0.43 3.99 2.35 -1.98 -1.60 115.58 118.62 2qja h ASN 59 Ca -0.46 0.10 -0.00 0.00 -0.55 0.00 0.00 56.30 55.39 2qja h ASN 59 Cb 1.22 -0.03 -0.02 0.00 0.05 0.00 0.00 38.32 39.54 2qja h ASN 59 CO 0.61 0.27 0.26 -0.74 -1.65 0.00 0.00 177.43 176.19 2qja h HIS 60 N 0.74 0.56 -0.29 1.19 2.76 -1.99 -0.29 115.15 117.83 2qja h HIS 60 Ca 0.55 0.00 -0.08 0.00 -2.20 0.00 0.00 60.37 58.65 2qja h HIS 60 Cb 0.84 -0.19 -0.02 0.00 1.55 0.00 0.00 27.41 29.60 2qja h HIS 60 CO -0.03 0.39 -0.14 0.00 -1.30 0.00 0.00 177.93 176.85 2qja h ALA 61 N 1.13 1.21 -0.36 5.26 0.00 -1.73 0.47 119.26 125.24 2qja h ALA 61 Ca 0.15 -0.28 -0.06 0.00 0.00 0.00 0.00 54.91 54.72 2qja h ALA 61 Cb -0.02 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.63 2qja h ALA 61 CO -0.03 0.51 -0.00 0.82 0.00 0.00 0.00 179.25 180.55 2qja h ILE 62 N 0.47 1.26 -0.83 0.00 2.04 -0.35 -0.90 117.51 119.19 2qja h ILE 62 Ca 0.08 -0.99 0.02 0.00 1.00 0.00 0.00 64.86 64.97 2qja h ILE 62 Cb 0.53 1.19 -0.04 0.00 -0.74 0.00 0.00 36.82 37.75 2qja h ILE 62 CO 0.03 0.33 0.54 0.58 0.00 0.00 0.00 178.15 179.64 2qja h VAL 63 N 0.45 1.19 -0.30 1.67 2.07 -0.65 -2.38 116.25 118.29 2qja h VAL 63 Ca 0.10 -0.38 -0.12 0.00 0.82 0.00 0.00 66.70 67.13 2qja h VAL 63 Cb 0.46 -0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.22 2qja h VAL 63 CO 0.02 0.20 -0.31 -0.61 0.02 0.00 0.00 177.57 176.89 2qja h GLN 64 N 1.10 0.64 -0.48 1.57 4.15 -0.56 -0.98 115.11 120.55 2qja h GLN 64 Ca 0.31 -0.28 -0.00 0.00 0.77 0.00 0.00 58.65 59.44 2qja h GLN 64 Cb -0.09 -0.02 -0.02 0.00 0.21 0.00 0.00 27.48 27.56 2qja h GLN 64 CO -0.08 0.87 0.28 1.15 -1.93 0.00 0.00 178.83 179.12 2qja h THR 65 N 0.55 1.15 -0.20 2.39 2.02 -0.91 0.30 112.91 118.21 2qja h THR 65 Ca 0.07 -0.36 -0.01 0.00 0.77 0.00 0.00 66.41 66.88 2qja h THR 65 Cb 0.80 0.53 -0.01 0.00 -1.74 0.00 0.00 68.15 67.73 2qja h THR 65 CO 0.07 0.16 0.10 -0.07 0.37 0.00 0.00 175.52 176.15 2qja h LEU 66 N 0.63 0.26 -0.63 2.58 3.38 -1.12 -2.13 115.31 118.28 2qja h LEU 66 Ca 0.17 -0.11 0.02 0.00 0.09 0.00 0.00 57.88 58.05 2qja h LEU 66 Cb 0.01 -0.07 -0.04 0.00 0.09 0.00 0.00 40.66 40.66 2qja h LEU 66 CO -0.03 0.30 0.41 0.58 0.09 0.00 0.00 178.44 179.78 2qja h VAL 67 N 0.21 1.13 -0.32 1.22 2.07 -0.83 -1.25 116.25 118.48 2qja h VAL 67 Ca 0.07 -0.28 0.04 0.00 0.82 0.00 0.00 66.70 67.35 2qja h VAL 67 Cb 0.10 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 30.09 2qja h VAL 67 CO -0.01 0.15 0.21 -1.13 0.02 0.00 0.00 177.57 176.81 2qja h ASN 68 N 0.81 0.22 0.92 0.57 -0.73 -0.29 0.22 115.58 117.31 2qja h ASN 68 Ca 0.24 -0.00 0.00 0.00 1.87 0.00 0.00 56.30 58.41 2qja h ASN 68 Cb -0.05 -0.05 0.00 0.00 0.27 0.00 0.00 38.32 38.49 2qja h ASN 68 CO -0.07 0.15 0.00 0.77 -0.37 0.00 0.00 177.43 177.91 2qja h SER 69 N 0.25 0.00 0.00 1.15 4.64 -0.54 -2.97 113.55 116.09 2qja h SER 69 Ca 0.13 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.45 2qja h SER 69 Cb 0.22 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.31 2qja h SER 69 CO -0.03 0.00 -1.25 0.52 -0.87 0.00 0.00 176.83 175.20 2qja n VAL 70 N -2.73 0.00 -3.35 0.95 0.31 -0.32 -4.91 118.33 108.29 2qja n VAL 70 Ca 0.01 -0.26 -0.11 0.00 -0.01 0.00 0.00 64.34 63.97 2qja n VAL 70 Cb 0.28 0.47 -0.08 0.00 -0.91 0.00 0.00 33.84 33.60 2qja n VAL 70 CO 0.00 0.00 0.00 0.21 -1.32 0.00 0.00 176.83 175.72 2qja s ASN 71 N -3.02 0.66 0.00 4.52 2.47 0.64 -5.03 114.94 115.17 2qja s ASN 71 Ca -0.02 -0.28 0.30 0.00 0.42 0.00 0.00 52.86 53.29 2qja s ASN 71 Cb 0.08 0.95 1.56 0.00 -1.45 0.00 0.00 41.25 42.39 2qja s ASN 71 CO 0.51 -0.34 2.03 -1.54 -3.72 0.00 0.00 177.10 174.04 2qja n SER 72 N 5.35 0.50 0.18 -4.21 3.41 -1.23 -2.01 113.62 115.61 2qja n SER 72 Ca -0.01 -1.06 0.14 0.00 -0.26 0.00 0.00 58.87 57.67 2qja n SER 72 Cb 0.49 -0.02 0.44 0.00 -0.26 0.00 0.00 64.21 64.86 2qja n SER 72 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 2qja h LYS 73 N 0.76 0.00 -5.23 4.33 1.57 -1.94 -3.42 116.57 112.65 2qja h LYS 73 Ca 0.00 0.00 -0.62 0.00 -1.87 0.00 0.00 60.65 58.16 2qja h LYS 73 Cb 0.20 0.00 -0.14 0.00 0.08 0.00 0.00 32.23 32.37 2qja h LYS 73 CO 0.00 0.00 -0.21 0.42 -0.57 0.00 0.00 179.45 179.09 2qja s ILE 74 N -3.32 5.17 0.69 1.86 -1.09 -0.85 -5.06 121.20 118.59 2qja s ILE 74 Ca 0.06 0.63 -0.16 0.00 -2.23 0.00 0.00 60.65 58.94 2qja s ILE 74 Cb 0.09 -3.72 0.02 0.00 -1.58 0.00 0.00 42.46 37.27 2qja s ILE 74 CO 0.55 0.17 1.25 -2.16 -1.23 0.00 0.00 174.94 173.52 2qja s PRO 75 N 1.93 2.33 0.85 2.79 0.04 -1.26 -4.33 135.00 137.36 2qja s PRO 75 Ca 0.16 1.91 -0.10 0.00 0.04 0.00 0.00 61.00 63.01 2qja s PRO 75 Cb -0.15 -1.84 0.11 0.00 0.04 0.00 0.00 34.50 32.65 2qja s PRO 75 CO 0.09 -1.73 1.12 0.15 0.04 0.00 0.00 177.00 176.68 2qja s LYS 76 N -3.64 1.55 0.94 4.56 1.02 -1.26 -4.75 119.74 118.15 2qja s LYS 76 Ca 0.78 1.39 -0.11 0.00 0.02 0.00 0.00 55.97 58.05 2qja s LYS 76 Cb -0.33 -1.80 0.13 0.00 -0.52 0.00 0.00 37.83 35.31 2qja s LYS 76 CO 0.42 -2.21 0.95 0.00 -0.92 0.00 0.00 175.35 173.59 2qja n ALA 77 N -3.93 -1.38 -2.66 5.17 0.00 -1.26 -5.02 120.51 111.43 2qja n ALA 77 Ca 0.11 -0.60 -0.31 0.00 0.00 0.00 0.00 53.44 52.63 2qja n ALA 77 Cb 0.52 -2.08 -0.09 0.00 0.00 0.00 0.00 19.45 17.80 2qja n ALA 77 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2qja s VAL 80 N 4.00 0.20 0.22 0.00 -7.23 0.39 -4.36 120.40 113.62 2qja s VAL 80 Ca 0.37 -1.92 -0.30 0.00 -1.81 0.00 0.00 61.98 58.32 2qja s VAL 80 Cb -0.10 -2.05 -0.10 0.00 0.56 0.00 0.00 36.38 34.69 2qja s VAL 80 CO 0.25 -0.47 1.46 -2.84 -0.31 0.00 0.00 175.10 173.19 2qja s PRO 81 N -4.03 4.26 0.00 4.82 0.02 -1.26 -0.46 135.00 138.36 2qja s PRO 81 Ca 0.24 2.29 0.09 0.00 0.02 0.00 0.00 61.00 63.64 2qja s PRO 81 Cb 0.07 -3.13 0.05 0.00 0.02 0.00 0.00 34.50 31.51 2qja s PRO 81 CO 0.02 -0.46 0.72 0.25 -0.33 0.00 0.00 177.00 177.20 2qja n THR 82 N 2.85 0.00 -3.66 0.99 -2.24 -0.05 -4.80 114.28 107.37 2qja n THR 82 Ca 0.09 -0.46 -0.09 0.00 -2.27 0.00 0.00 64.05 61.32 2qja n THR 82 Cb 0.40 1.16 -0.09 0.00 -2.10 0.00 0.00 70.33 69.71 2qja n THR 82 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2qja s GLU 83 N -0.98 0.58 0.12 -0.78 2.12 -1.07 -4.90 118.70 113.78 2qja s GLU 83 Ca 0.10 1.03 0.08 0.00 0.36 0.00 0.00 54.97 56.54 2qja s GLU 83 Cb 0.08 0.08 -0.04 0.00 0.26 0.00 0.00 34.13 34.51 2qja s GLU 83 CO 0.16 -0.15 -0.19 -0.51 -0.54 0.00 0.00 175.26 174.03 2qja s LEU 84 N 1.49 2.35 0.30 2.70 1.43 -1.26 0.33 118.68 126.01 2qja s LEU 84 Ca -0.09 -0.74 0.02 0.00 -1.03 0.00 0.00 54.13 52.29 2qja s LEU 84 Cb -0.06 -0.81 -0.05 0.00 0.03 0.00 0.00 46.19 45.30 2qja s LEU 84 CO -0.16 0.00 0.09 -0.94 0.23 0.00 0.00 176.35 175.57 2qja s SER 85 N -2.16 1.76 0.38 2.29 1.04 0.52 -4.71 113.70 112.81 2qja s SER 85 Ca 0.09 -1.42 -0.01 0.00 0.48 0.00 0.00 55.95 55.09 2qja s SER 85 Cb -0.08 0.13 -0.03 0.00 0.10 0.00 0.00 66.02 66.13 2qja s SER 85 CO 0.05 -0.72 0.60 0.00 0.98 0.00 0.00 173.24 174.15 2qja s ALA 86 N -3.54 3.63 0.01 5.32 0.00 -1.26 -0.85 121.76 125.07 2qja s ALA 86 Ca 0.36 -0.82 -0.01 0.00 0.00 0.00 0.00 51.96 51.49 2qja s ALA 86 Cb 0.07 -2.21 -0.01 0.00 0.00 0.00 0.00 23.12 20.97 2qja s ALA 86 CO 0.15 -0.09 0.01 0.96 0.00 0.00 0.00 175.76 176.79 2qja s ILE 87 N -2.41 0.07 0.18 0.00 -4.36 -0.76 -4.86 121.20 109.07 2qja s ILE 87 Ca 0.42 -0.58 0.04 0.00 -0.26 0.00 0.00 60.65 60.26 2qja s ILE 87 Cb -0.10 -0.21 -0.03 0.00 1.25 0.00 0.00 42.46 43.37 2qja s ILE 87 CO 0.38 -0.32 0.31 -0.94 0.24 0.00 0.00 174.94 174.61 2qja s SER 88 N -0.96 6.32 0.07 4.36 1.04 -1.26 -0.39 113.70 122.87 2qja s SER 88 Ca -0.11 0.13 0.02 0.00 0.48 0.00 0.00 55.95 56.47 2qja s SER 88 Cb -0.06 -1.88 -0.03 0.00 0.10 0.00 0.00 66.02 64.14 2qja s SER 88 CO -0.00 0.00 -0.06 -0.04 0.98 0.00 0.00 173.24 174.12 2qja s MET 89 N -3.53 0.66 -0.17 4.02 -1.94 -0.15 -4.70 119.30 113.49 2qja s MET 89 Ca 0.34 -1.05 -0.04 0.00 -1.71 0.00 0.00 55.69 53.23 2qja s MET 89 Cb -0.10 -0.18 -0.02 0.00 2.01 0.00 0.00 34.83 36.53 2qja s MET 89 CO 0.29 -0.00 -0.03 -1.17 -0.01 0.00 0.00 175.02 174.09 2qja s LEU 90 N -2.35 3.21 0.17 -0.03 2.96 -0.34 -0.79 118.68 121.51 2qja s LEU 90 Ca 0.01 -0.17 -0.13 0.00 -0.22 0.00 0.00 54.13 53.62 2qja s LEU 90 Cb -0.01 -1.79 0.01 0.00 0.50 0.00 0.00 46.19 44.90 2qja s LEU 90 CO -0.03 0.13 0.39 -0.72 -1.32 0.00 0.00 176.35 174.79 2qja s TYR 91 N 0.62 0.13 -0.19 5.38 1.13 0.30 -0.90 117.35 123.82 2qja s TYR 91 Ca -0.02 -0.49 -0.08 0.00 -1.41 0.00 0.00 57.07 55.07 2qja s TYR 91 Cb -0.14 0.15 -0.04 0.00 -1.10 0.00 0.00 41.96 40.82 2qja s TYR 91 CO 0.02 -0.79 0.09 -0.48 -2.51 0.00 0.00 175.55 171.88 2qja s LEU 92 N -2.91 3.94 0.00 -3.49 0.05 -0.97 0.19 118.68 115.50 2qja s LEU 92 Ca 0.12 0.12 0.00 0.00 0.05 0.00 0.00 54.13 54.42 2qja s LEU 92 Cb 0.02 -2.01 0.00 0.00 -2.05 0.00 0.00 46.19 42.15 2qja s LEU 92 CO -0.03 0.17 0.00 -0.90 -0.55 0.00 0.00 176.35 175.04 2qja n ASP 93 N 3.59 0.00 0.26 1.48 5.68 -1.17 -4.81 116.55 121.57 2qja n ASP 93 Ca -0.16 -0.10 0.15 0.00 -0.50 0.00 0.00 54.79 54.17 2qja n ASP 93 Cb 0.52 0.00 0.57 0.00 -1.14 0.00 0.00 41.12 41.07 2qja n ASP 93 CO 0.00 0.00 0.00 -0.08 -1.33 0.00 0.00 177.20 175.79 2qja h GLU 94 N 0.00 0.00 0.00 0.11 4.22 -1.99 -0.72 114.58 116.20 2qja h GLU 94 Ca 0.00 0.00 0.00 0.00 0.08 0.00 0.00 59.36 59.44 2qja h GLU 94 Cb 0.00 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.25 2qja h GLU 94 CO 0.00 0.07 -0.75 -0.91 -2.18 0.00 0.00 179.01 175.23 2qja h ASN 95 N 0.00 0.00 -0.32 1.04 2.35 -2.04 -3.49 115.58 113.11 2qja h ASN 95 Ca -0.00 -0.10 -0.08 0.00 -0.55 0.00 0.00 56.30 55.57 2qja h ASN 95 Cb 0.63 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 38.98 2qja h ASN 95 CO 0.01 0.05 -0.08 -0.62 -1.65 0.00 0.00 177.43 175.14 2qja n GLU 96 N -2.45 -0.28 -2.24 0.81 1.02 -0.28 -5.08 120.64 112.14 2qja n GLU 96 Ca 0.02 0.45 -0.38 0.00 -0.02 0.00 0.00 57.16 57.23 2qja n GLU 96 Cb 0.50 -4.13 -0.01 0.00 -0.02 0.00 0.00 31.44 27.77 2qja n GLU 96 CO 0.00 0.00 0.00 0.21 1.18 0.00 0.00 177.13 178.52 2qja s LYS 97 N -3.07 3.99 -0.08 3.49 2.47 -1.26 -4.63 119.74 120.65 2qja s LYS 97 Ca 0.00 1.89 -0.30 0.00 -1.56 0.00 0.00 55.97 56.01 2qja s LYS 97 Cb 0.00 -2.65 -0.03 0.00 -1.46 0.00 0.00 37.83 33.69 2qja s LYS 97 CO 0.00 -0.39 1.19 0.54 0.16 0.00 0.00 175.35 176.85 2qja s VAL 98 N -1.40 4.32 -0.01 4.02 0.11 -1.26 -3.04 120.40 123.15 2qja s VAL 98 Ca 0.58 1.63 0.02 0.00 -2.93 0.00 0.00 61.98 61.29 2qja s VAL 98 Cb -0.32 -4.05 -0.00 0.00 -1.53 0.00 0.00 36.38 30.48 2qja s VAL 98 CO 0.40 -0.03 -0.08 -0.69 -3.33 0.00 0.00 175.10 171.38 2qja s VAL 99 N 2.42 0.62 -0.14 2.04 1.01 0.13 -4.95 120.40 121.53 2qja s VAL 99 Ca 0.55 -0.32 -0.16 0.00 0.00 0.00 0.00 61.98 62.04 2qja s VAL 99 Cb -0.23 -0.53 -0.04 0.00 0.00 0.00 0.00 36.38 35.57 2qja s VAL 99 CO 0.20 0.18 0.40 -0.22 0.00 0.00 0.00 175.10 175.66 2qja s LEU 100 N -0.10 4.25 -0.09 3.92 2.96 -1.26 -0.54 118.68 127.82 2qja s LEU 100 Ca 0.02 0.68 -0.05 0.00 -0.22 0.00 0.00 54.13 54.56 2qja s LEU 100 Cb -0.04 -2.56 0.04 0.00 0.50 0.00 0.00 46.19 44.13 2qja s LEU 100 CO -0.00 0.03 0.21 -0.75 -1.32 0.00 0.00 176.35 174.52 2qja s LYS 101 N 0.63 0.18 0.06 1.98 2.20 0.03 -4.98 119.74 119.84 2qja s LYS 101 Ca 0.22 0.46 -0.31 0.00 -0.36 0.00 0.00 55.97 55.98 2qja s LYS 101 Cb -0.14 -0.11 -0.06 0.00 -1.51 0.00 0.00 37.83 36.01 2qja s LYS 101 CO 0.08 -0.15 1.22 -0.80 -0.36 0.00 0.00 175.35 175.34 2qja s ASN 102 N 1.09 7.05 -0.22 1.43 0.01 -1.26 -0.97 114.94 122.06 2qja s ASN 102 Ca -0.08 2.04 -0.03 0.00 -0.71 0.00 0.00 52.86 54.08 2qja s ASN 102 Cb -0.10 -2.58 0.00 0.00 0.41 0.00 0.00 41.25 38.99 2qja s ASN 102 CO -0.07 -0.50 -0.06 -0.31 -1.51 0.00 0.00 177.10 174.66 2qja s TYR 103 N 1.13 2.96 0.49 2.20 2.02 0.47 -4.97 117.35 121.66 2qja s TYR 103 Ca 0.59 -1.12 -0.19 0.00 -0.37 0.00 0.00 57.07 55.98 2qja s TYR 103 Cb -0.30 -2.08 -0.08 0.00 -0.40 0.00 0.00 41.96 39.09 2qja s TYR 103 CO 0.29 -0.61 1.01 -0.65 -1.57 0.00 0.00 175.55 174.02 2qja s GLN 104 N 1.43 3.86 -1.60 -0.62 -1.52 -1.26 -1.83 119.66 118.13 2qja s GLN 104 Ca 0.05 1.19 -0.13 0.00 -1.95 0.00 0.00 55.36 54.52 2qja s GLN 104 Cb -0.15 -2.12 0.11 0.00 -0.22 0.00 0.00 33.01 30.63 2qja s GLN 104 CO -0.04 -0.36 0.74 -0.25 -0.25 0.00 0.00 175.29 175.13 2qja n ASP 105 N -1.17 -2.85 0.05 5.90 8.00 -1.24 -4.85 116.55 120.38 2qja n ASP 105 Ca 0.08 -0.96 -0.20 0.00 0.71 0.00 0.00 54.79 54.42 2qja n ASP 105 Cb 0.53 -3.06 -0.14 0.00 -0.02 0.00 0.00 41.12 38.43 2qja n ASP 105 CO 0.00 0.00 0.00 0.24 -0.39 0.00 0.00 177.20 177.05 2qja h MET 106 N -1.70 0.29 -5.50 -1.24 2.86 -1.14 -3.46 114.93 105.05 2qja h MET 106 Ca -0.60 -0.50 -0.66 0.00 -2.06 0.00 0.00 59.70 55.88 2qja h MET 106 Cb 1.38 0.19 -0.26 0.00 0.06 0.00 0.00 31.60 32.96 2qja h MET 106 CO 0.72 1.17 -0.77 0.08 1.06 0.00 0.00 176.91 179.18 2qja s VAL 107 N -2.59 3.03 -0.40 -2.22 1.01 -0.25 -4.83 120.40 114.15 2qja s VAL 107 Ca -0.14 -0.68 -0.29 0.00 0.00 0.00 0.00 61.98 60.87 2qja s VAL 107 Cb 0.06 -2.26 0.02 0.00 0.00 0.00 0.00 36.38 34.21 2qja s VAL 107 CO 0.83 0.54 1.12 -0.69 0.00 0.00 0.00 175.10 176.90 2qja s VAL 108 N 0.16 4.33 -0.05 2.92 1.01 -0.89 -0.35 120.40 127.52 2qja s VAL 108 Ca -0.07 1.45 -0.10 0.00 0.00 0.00 0.00 61.98 63.26 2qja s VAL 108 Cb -0.15 -4.50 -0.30 0.00 0.00 0.00 0.00 36.38 31.43 2qja s VAL 108 CO 0.05 -0.75 0.64 -0.33 0.00 0.00 0.00 175.10 174.71 2qja h GLU 109 N 8.75 0.38 -3.63 2.72 4.39 -0.45 -3.46 114.58 123.27 2qja h GLU 109 Ca -0.22 -0.65 -0.07 0.00 0.34 0.00 0.00 59.36 58.76 2qja h GLU 109 Cb 1.06 0.24 -0.08 0.00 -0.10 0.00 0.00 28.75 29.87 2qja h GLU 109 CO 1.08 1.30 -0.09 0.20 -1.16 0.00 0.00 179.01 180.34 2qja s GLY 110 N -5.16 0.59 0.11 -3.84 0.00 -0.94 -4.96 107.32 93.13 2qja s GLY 110 Ca -0.16 -0.91 0.07 0.00 0.00 0.00 0.00 44.72 43.72 2qja s GLY 110 CO 0.85 -0.62 -0.18 0.00 0.00 0.00 0.00 173.10 173.15 2qja s GLY 112 N -2.11 1.11 -0.40 0.00 0.00 0.40 -4.74 107.32 101.58 2qja s GLY 112 Ca 0.07 -1.26 -0.19 0.00 0.00 0.00 0.00 44.72 43.34 2qja s GLY 112 CO 0.04 -0.80 0.56 0.00 0.00 0.00 0.00 173.10 172.90