#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qja n SER 12 N 0.00 1.59 -4.96 3.14 2.88 -1.26 -4.59 113.62 110.43 2qja n SER 12 Ca 0.00 1.14 -0.21 0.00 -1.33 0.00 0.00 58.87 58.46 2qja n SER 12 Cb 0.00 -1.24 0.04 0.00 -0.75 0.00 0.00 64.21 62.26 2qja n SER 12 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2qja s SER 13 N 0.13 5.19 -0.42 -3.46 1.04 -1.26 -1.27 113.70 113.66 2qja s SER 13 Ca 0.75 -0.01 -0.37 0.00 0.48 0.00 0.00 55.95 56.80 2qja s SER 13 Cb -0.84 -0.83 -0.13 0.00 0.10 0.00 0.00 66.02 64.31 2qja s SER 13 CO 0.51 -1.21 2.21 0.00 0.98 0.00 0.00 173.24 175.72 2qja s LYS 15 N 6.36 1.48 0.26 0.00 -2.85 -0.63 -4.92 119.74 119.44 2qja s LYS 15 Ca 1.13 -1.75 -0.16 0.00 -1.00 0.00 0.00 55.97 54.19 2qja s LYS 15 Cb -1.00 0.32 -0.08 0.00 -2.06 0.00 0.00 37.83 35.00 2qja s LYS 15 CO 0.52 -0.53 0.69 0.50 0.10 0.00 0.00 175.35 176.63 2qja s ARG 16 N -3.81 4.05 0.10 1.78 3.52 -1.26 -2.26 118.95 121.08 2qja s ARG 16 Ca 0.38 0.66 0.04 0.00 -0.13 0.00 0.00 55.73 56.68 2qja s ARG 16 Cb 0.04 -2.64 -0.04 0.00 -1.56 0.00 0.00 34.95 30.76 2qja s ARG 16 CO 0.18 0.28 -0.11 -1.01 -0.81 0.00 0.00 175.30 173.83 2qja s HIS 17 N -1.78 1.13 0.28 5.12 3.76 0.81 -4.96 115.29 119.66 2qja s HIS 17 Ca 0.48 -0.65 -0.29 0.00 -0.15 0.00 0.00 55.06 54.45 2qja s HIS 17 Cb -0.13 -0.61 -0.10 0.00 1.11 0.00 0.00 32.58 32.86 2qja s HIS 17 CO 0.19 0.03 1.13 -1.25 -0.85 0.00 0.00 174.74 173.99 2qja s PRO 18 N -2.84 4.60 -0.18 8.40 0.04 -1.26 -1.23 135.00 142.52 2qja s PRO 18 Ca 0.07 1.86 -0.05 0.00 0.04 0.00 0.00 61.00 62.92 2qja s PRO 18 Cb -0.03 -3.18 0.09 0.00 0.04 0.00 0.00 34.50 31.42 2qja s PRO 18 CO 0.01 0.15 0.34 -1.17 0.04 0.00 0.00 177.00 176.36 2qja s LEU 19 N -1.42 -0.48 -0.12 -3.56 2.96 -1.26 -4.72 118.68 110.08 2qja s LEU 19 Ca 0.45 0.62 -0.05 0.00 -0.22 0.00 0.00 54.13 54.94 2qja s LEU 19 Cb -0.33 1.00 -0.04 0.00 0.50 0.00 0.00 46.19 47.32 2qja s LEU 19 CO 0.42 -0.25 0.07 -0.47 -1.32 0.00 0.00 176.35 174.80 2qja s TYR 20 N 2.51 3.35 -0.25 5.38 5.04 -1.26 -0.90 117.35 131.23 2qja s TYR 20 Ca 0.03 0.31 -0.00 0.00 -2.44 0.00 0.00 57.07 54.96 2qja s TYR 20 Cb -0.13 -1.90 0.03 0.00 0.35 0.00 0.00 41.96 40.31 2qja s TYR 20 CO -0.12 0.52 -0.08 0.08 -1.34 0.00 0.00 175.55 174.61 2qja s VAL 21 N -0.72 2.66 -0.30 3.14 1.01 -0.33 -4.94 120.40 120.91 2qja s VAL 21 Ca 0.12 -1.15 -0.09 0.00 0.00 0.00 0.00 61.98 60.86 2qja s VAL 21 Cb -0.12 -2.37 -0.01 0.00 0.00 0.00 0.00 36.38 33.88 2qja s VAL 21 CO 0.03 0.18 0.13 -0.62 0.00 0.00 0.00 175.10 174.81 2qja s ASP 22 N 1.27 5.43 0.33 3.32 -1.08 -1.26 -1.55 116.67 123.14 2qja s ASP 22 Ca -0.01 -0.53 0.04 0.00 -0.52 0.00 0.00 52.55 51.53 2qja s ASP 22 Cb -0.17 -1.97 0.67 0.00 -1.46 0.00 0.00 42.92 39.99 2qja s ASP 22 CO -0.05 -0.18 1.92 -0.26 0.52 0.00 0.00 175.17 177.12 2qja h PHE 23 N 8.32 0.90 0.00 -5.34 0.04 -1.18 -1.55 116.94 118.12 2qja h PHE 23 Ca -0.33 0.02 -0.14 0.00 2.80 0.00 0.00 57.97 60.33 2qja h PHE 23 Cb 1.15 -0.29 -0.02 0.00 2.20 0.00 0.00 35.95 38.98 2qja h PHE 23 CO 0.64 0.44 -0.66 0.66 -0.60 0.00 0.00 178.31 178.79 2qja h SER 24 N 0.85 0.00 0.17 2.17 4.64 -1.92 0.57 113.55 120.03 2qja h SER 24 Ca 0.38 0.00 -0.07 0.00 -0.47 0.00 0.00 61.79 61.63 2qja h SER 24 Cb 0.34 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.42 2qja h SER 24 CO -0.15 0.66 -0.25 0.44 -0.87 0.00 0.00 176.83 176.66 2qja h ASP 25 N 0.00 0.14 0.01 4.97 3.32 -1.66 -3.09 116.42 120.11 2qja h ASP 25 Ca -0.01 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.01 2qja h ASP 25 Cb 1.43 -0.04 0.00 0.00 0.22 0.00 0.00 39.33 40.94 2qja h ASP 25 CO 0.09 0.40 -0.05 1.33 -1.72 0.00 0.00 179.24 179.29 2qja n VAL 26 N -4.19 0.00 -0.26 -1.35 0.24 -0.88 -4.95 118.33 106.94 2qja n VAL 26 Ca -0.01 -0.30 0.00 0.00 -2.04 0.00 0.00 64.34 61.98 2qja n VAL 26 Cb 0.34 0.77 0.00 0.00 -1.47 0.00 0.00 33.84 33.48 2qja n VAL 26 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2qja n GLY 27 N 1.25 0.80 1.03 7.63 0.00 -0.55 -4.98 105.19 110.38 2qja n GLY 27 Ca 0.17 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.30 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 -2.18 0.54 1.62 1.61 8.01 0.08 -4.37 117.44 122.75 2qja n TRP 28 Ca 0.00 -0.27 0.15 0.00 -1.31 0.00 0.00 57.50 56.07 2qja n TRP 28 Cb 0.00 0.00 0.74 0.00 -2.01 0.00 0.00 31.31 30.04 2qja n TRP 28 CO 0.00 0.00 0.00 0.27 -1.01 0.00 0.00 177.69 176.95 2qja n ASN 29 N 1.21 0.36 -0.80 -0.99 6.94 -1.24 -1.10 115.26 119.64 2qja n ASN 29 Ca 0.19 -0.76 0.11 0.00 -0.02 0.00 0.00 54.58 54.11 2qja n ASN 29 Cb 0.53 -0.08 0.07 0.00 -2.36 0.00 0.00 39.78 37.94 2qja n ASN 29 CO 0.00 0.00 0.00 -0.90 -1.03 0.00 0.00 177.26 175.33 2qja n ASP 30 N -0.89 2.66 0.00 0.53 5.75 -1.26 -4.31 116.55 119.04 2qja n ASP 30 Ca 0.18 -1.83 0.00 0.00 -0.01 0.00 0.00 54.79 53.13 2qja n ASP 30 Cb 0.22 0.14 0.00 0.00 -1.03 0.00 0.00 41.12 40.45 2qja n ASP 30 CO 0.00 0.00 0.00 -2.67 -0.11 0.00 0.00 177.20 174.42 2qja n TRP 31 N 0.92 0.00 -3.69 2.11 4.27 -0.96 -4.96 117.44 115.14 2qja n TRP 31 Ca 0.12 0.00 -0.38 0.00 -3.89 0.00 0.00 57.50 53.35 2qja n TRP 31 Cb 0.54 0.00 -0.10 0.00 -1.36 0.00 0.00 31.31 30.39 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 -0.83 3.70 0.28 -1.67 1.01 -0.26 -1.38 121.20 122.05 2qja s ILE 32 Ca 0.00 -1.86 0.08 0.00 0.00 0.00 0.00 60.65 58.87 2qja s ILE 32 Cb 0.00 -3.45 -0.01 0.00 0.01 0.00 0.00 42.46 39.01 2qja s ILE 32 CO 0.00 -0.68 1.63 1.62 0.00 0.00 0.00 174.94 177.52 2qja h VAL 33 N 6.26 1.39 -2.08 2.92 3.04 -0.99 -3.44 116.25 123.35 2qja h VAL 33 Ca -0.17 -1.90 -0.05 0.00 -1.01 0.00 0.00 66.70 63.56 2qja h VAL 33 Cb 1.06 1.99 -0.21 0.00 -2.01 0.00 0.00 31.29 32.12 2qja h VAL 33 CO 0.75 0.55 0.10 0.00 -1.01 0.00 0.00 177.57 177.97 2qja s ALA 34 N -3.79 -1.70 0.78 3.17 0.00 -1.08 -4.75 121.76 114.40 2qja s ALA 34 Ca -0.03 1.83 -0.09 0.00 0.00 0.00 0.00 51.96 53.68 2qja s ALA 34 Cb 0.13 -0.95 0.10 0.00 0.00 0.00 0.00 23.12 22.40 2qja s ALA 34 CO 0.77 -0.33 1.10 -1.25 0.00 0.00 0.00 175.76 176.05 2qja s PRO 35 N 0.12 1.74 0.35 0.00 0.04 -1.26 -0.59 135.00 135.40 2qja s PRO 35 Ca -0.02 -0.36 0.26 0.00 0.04 0.00 0.00 61.00 60.93 2qja s PRO 35 Cb -0.04 -2.09 0.83 0.00 0.04 0.00 0.00 34.50 33.24 2qja s PRO 35 CO 0.02 -1.58 1.76 -1.35 0.04 0.00 0.00 177.00 175.89 2qja h PRO 36 N -0.89 0.00 0.00 0.56 0.11 -1.90 -3.47 132.00 126.41 2qja h PRO 36 Ca -0.44 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.67 2qja h PRO 36 Cb 1.29 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.40 2qja h PRO 36 CO 0.53 0.00 0.00 0.41 -0.21 0.00 0.00 178.00 178.73 2qja n GLY 37 N 0.72 -1.23 3.53 -0.55 0.00 -1.26 -0.57 105.19 105.83 2qja n GLY 37 Ca 0.03 -0.85 -0.08 0.00 0.00 0.00 0.00 46.02 45.12 2qja n GLY 37 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 2qja s TYR 38 N -2.84 -0.35 -0.64 1.61 1.13 -0.60 -4.97 117.35 110.70 2qja s TYR 38 Ca 0.00 0.17 -0.26 0.00 -1.41 0.00 0.00 57.07 55.57 2qja s TYR 38 Cb 0.00 0.56 0.04 0.00 -1.10 0.00 0.00 41.96 41.46 2qja s TYR 38 CO 0.00 -0.68 1.12 -1.01 -2.51 0.00 0.00 175.55 172.47 2qja s HIS 39 N -3.31 2.56 -0.06 -3.49 3.76 -1.26 -1.19 115.29 112.30 2qja s HIS 39 Ca 0.05 -0.02 0.04 0.00 -0.15 0.00 0.00 55.06 54.98 2qja s HIS 39 Cb -0.01 -4.40 -0.25 0.00 1.11 0.00 0.00 32.58 29.03 2qja s HIS 39 CO -0.08 -1.70 0.59 0.00 -0.85 0.00 0.00 174.74 172.71 2qja h ALA 40 N 9.64 0.59 -3.33 -1.40 0.00 -1.32 -3.44 119.26 120.01 2qja h ALA 40 Ca -0.27 -1.39 0.39 0.00 0.00 0.00 0.00 54.91 53.64 2qja h ALA 40 Cb 1.06 0.54 -0.12 0.00 0.00 0.00 0.00 17.79 19.27 2qja h ALA 40 CO 1.19 1.44 -0.67 1.19 0.00 0.00 0.00 179.25 182.40 2qja n PHE 41 N -3.25 -3.73 -3.89 0.00 3.72 -0.82 -1.70 117.46 107.80 2qja n PHE 41 Ca -0.22 1.89 -0.08 0.00 -0.05 0.00 0.00 57.45 59.00 2qja n PHE 41 Cb 1.05 -3.39 -0.02 0.00 -0.94 0.00 0.00 39.48 36.18 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 -2.62 -0.01 -0.08 1.38 -0.85 -0.37 -4.65 117.35 110.16 2qja s TYR 42 Ca 0.00 -0.45 0.01 0.00 -0.52 0.00 0.00 57.07 56.11 2qja s TYR 42 Cb 0.00 0.60 -0.03 0.00 0.38 0.00 0.00 41.96 42.91 2qja s TYR 42 CO 0.00 -1.23 -0.09 0.00 -1.52 0.00 0.00 175.55 172.71 2qja s HIS 44 N -0.54 -0.49 0.00 0.00 5.04 -0.96 -4.78 115.29 113.56 2qja s HIS 44 Ca 0.08 0.40 0.00 0.00 -1.54 0.00 0.00 55.06 53.99 2qja s HIS 44 Cb -0.12 0.53 0.00 0.00 0.04 0.00 0.00 32.58 33.04 2qja s HIS 44 CO 0.02 -0.72 0.00 0.41 -2.34 0.00 0.00 174.74 172.11 2qja n GLY 45 N -0.15 2.79 3.77 1.59 0.00 -1.26 -1.61 105.19 110.32 2qja n GLY 45 Ca -0.15 -1.95 -0.35 0.00 0.00 0.00 0.00 46.02 43.57 2qja n GLY 45 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2qja s GLU 46 N -1.95 3.13 -0.68 1.61 0.41 -0.39 -3.79 118.70 117.04 2qja s GLU 46 Ca 0.00 1.59 0.05 0.00 -0.41 0.00 0.00 54.97 56.20 2qja s GLU 46 Cb 0.00 -1.98 0.19 0.00 -1.78 0.00 0.00 34.13 30.57 2qja s GLU 46 CO 0.00 -1.02 0.57 0.00 -0.49 0.00 0.00 175.26 174.32 2qja n PRO 48 N 1.64 -1.41 -4.40 0.00 -0.04 -1.26 -4.73 135.00 124.80 2qja n PRO 48 Ca 0.23 -1.85 -0.34 0.00 -0.04 0.00 0.00 63.50 61.50 2qja n PRO 48 Cb 0.37 -1.29 -0.12 0.00 -0.04 0.00 0.00 33.50 32.43 2qja n PRO 48 CO 0.00 0.00 0.00 0.12 -0.04 0.00 0.00 175.50 175.58 2qja s PHE 49 N -3.57 3.04 0.53 0.54 5.36 -1.26 -3.08 117.98 119.56 2qja s PHE 49 Ca 0.69 -0.20 -0.05 0.00 -0.96 0.00 0.00 56.93 56.41 2qja s PHE 49 Cb -0.02 -1.93 -0.01 0.00 -0.34 0.00 0.00 43.02 40.72 2qja s PHE 49 CO 0.49 0.06 0.83 -1.25 -1.46 0.00 0.00 175.22 173.89 2qja s PRO 50 N 0.14 3.16 -0.48 10.12 0.04 -1.26 -5.09 135.00 141.64 2qja s PRO 50 Ca -0.01 0.01 -0.29 0.00 0.04 0.00 0.00 61.00 60.76 2qja s PRO 50 Cb -0.14 -2.34 0.02 0.00 0.04 0.00 0.00 34.50 32.09 2qja s PRO 50 CO 0.03 -0.47 1.25 -0.51 0.04 0.00 0.00 177.00 177.33 2qja s LEU 51 N -4.85 3.58 0.91 -3.56 1.43 -1.18 -5.02 118.68 110.00 2qja s LEU 51 Ca 0.51 0.52 -0.11 0.00 -1.03 0.00 0.00 54.13 54.01 2qja s LEU 51 Cb -0.10 -3.47 0.14 0.00 0.03 0.00 0.00 46.19 42.79 2qja s LEU 51 CO 0.44 -1.37 1.09 0.00 0.23 0.00 0.00 176.35 176.74 2qja s ALA 52 N 4.93 1.38 0.24 4.21 0.00 -1.26 -4.91 121.76 126.35 2qja s ALA 52 Ca 0.52 0.10 -0.05 0.00 0.00 0.00 0.00 51.96 52.53 2qja s ALA 52 Cb -0.09 -3.26 0.45 0.00 0.00 0.00 0.00 23.12 20.22 2qja s ALA 52 CO 0.31 -2.53 1.69 0.22 0.00 0.00 0.00 175.76 175.45 2qja h ASP 53 N -1.68 0.06 0.00 0.00 1.82 -2.03 -2.30 116.42 112.29 2qja h ASP 53 Ca -0.49 0.14 0.00 0.00 -0.39 0.00 0.00 57.03 56.29 2qja h ASP 53 Cb 1.28 0.17 0.00 0.00 0.68 0.00 0.00 39.33 41.46 2qja h ASP 53 CO 0.51 -0.01 0.00 0.00 -1.61 0.00 0.00 179.24 178.13 2qja n HIS 54 N -5.13 0.00 1.09 0.28 1.44 -1.26 -1.59 115.22 110.04 2qja n HIS 54 Ca 0.14 0.00 0.12 0.00 -2.01 0.00 0.00 57.72 55.97 2qja n HIS 54 Cb 0.44 0.00 0.34 0.00 0.12 0.00 0.00 29.99 30.90 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 -0.91 2.15 -3.90 2.39 4.77 -0.87 -4.96 117.00 115.68 2qja n LEU 55 Ca 0.12 -0.84 -0.27 0.00 -0.03 0.00 0.00 56.01 54.99 2qja n LEU 55 Cb 0.06 -0.09 -0.07 0.00 -2.33 0.00 0.00 43.42 40.98 2qja n LEU 55 CO 0.09 0.42 -0.29 0.59 -1.33 0.00 0.00 177.39 176.88 2qja n ASN 56 N 0.65 -0.01 -4.68 -1.43 4.13 -0.62 -1.87 115.26 111.43 2qja n ASN 56 Ca 0.17 -0.99 -0.33 0.00 1.68 0.00 0.00 54.58 55.12 2qja n ASN 56 Cb 0.42 -1.24 0.14 0.00 -1.54 0.00 0.00 39.78 37.57 2qja n ASN 56 CO 0.00 0.00 0.00 -1.20 0.28 0.00 0.00 177.26 176.34 2qja n SER 57 N -2.02 0.75 -4.95 6.41 7.64 -1.26 -4.52 113.62 115.67 2qja n SER 57 Ca -0.13 0.53 -0.23 0.00 1.01 0.00 0.00 58.87 60.05 2qja n SER 57 Cb 0.48 -1.49 0.02 0.00 -1.01 0.00 0.00 64.21 62.20 2qja n SER 57 CO 0.00 0.00 0.00 0.42 -3.01 0.00 0.00 175.04 172.45 2qja s THR 58 N -2.28 3.59 0.25 0.44 -4.23 -1.25 -4.96 115.64 107.20 2qja s THR 58 Ca 0.71 -0.49 -0.07 0.00 -1.18 0.00 0.00 61.69 60.66 2qja s THR 58 Cb -0.27 -3.34 0.29 0.00 1.34 0.00 0.00 72.50 70.51 2qja s THR 58 CO 0.53 -0.26 1.63 0.78 -0.54 0.00 0.00 174.62 176.76 2qja h ASN 59 N 0.24 -0.41 -0.54 3.99 2.35 -1.97 -0.85 115.58 118.39 2qja h ASN 59 Ca -0.45 0.20 0.02 0.00 -0.55 0.00 0.00 56.30 55.53 2qja h ASN 59 Cb 1.27 0.37 -0.03 0.00 0.05 0.00 0.00 38.32 39.97 2qja h ASN 59 CO 0.56 -0.20 0.33 -0.74 -1.65 0.00 0.00 177.43 175.73 2qja h HIS 60 N 0.08 0.62 -0.64 1.19 2.76 -1.99 0.42 115.15 117.59 2qja h HIS 60 Ca 0.41 0.02 -0.03 0.00 -2.20 0.00 0.00 60.37 58.57 2qja h HIS 60 Cb 0.72 -0.20 -0.03 0.00 1.55 0.00 0.00 27.41 29.45 2qja h HIS 60 CO -0.45 0.36 0.26 0.00 -1.30 0.00 0.00 177.93 176.80 2qja h ALA 61 N 1.23 1.27 0.20 5.26 0.00 -1.74 0.84 119.26 126.31 2qja h ALA 61 Ca 0.21 -0.16 -0.01 0.00 0.00 0.00 0.00 54.91 54.96 2qja h ALA 61 Cb 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 17.54 2qja h ALA 61 CO -0.09 0.55 -0.09 0.82 0.00 0.00 0.00 179.25 180.43 2qja h ILE 62 N 0.91 0.88 -0.74 0.00 2.04 0.31 -1.09 117.51 119.82 2qja h ILE 62 Ca 0.22 -0.36 0.11 0.00 1.00 0.00 0.00 64.86 65.83 2qja h ILE 62 Cb 0.16 1.09 -0.08 0.00 -0.74 0.00 0.00 36.82 37.25 2qja h ILE 62 CO -0.02 0.08 0.35 0.58 0.00 0.00 0.00 178.15 179.14 2qja h VAL 63 N -0.44 0.79 -0.02 1.67 2.07 0.26 -1.84 116.25 118.74 2qja h VAL 63 Ca -0.03 -0.20 -0.13 0.00 0.82 0.00 0.00 66.70 67.17 2qja h VAL 63 Cb 0.34 0.17 -0.02 0.00 -1.52 0.00 0.00 31.29 30.26 2qja h VAL 63 CO 0.04 0.10 -0.60 -0.61 0.02 0.00 0.00 177.57 176.53 2qja h GLN 64 N 0.57 0.07 -0.71 1.57 4.15 -0.79 -0.72 115.11 119.24 2qja h GLN 64 Ca 0.38 -0.05 -0.04 0.00 0.77 0.00 0.00 58.65 59.72 2qja h GLN 64 Cb 0.46 0.01 -0.03 0.00 0.21 0.00 0.00 27.48 28.13 2qja h GLN 64 CO -0.31 0.64 0.30 1.15 -1.93 0.00 0.00 178.83 178.68 2qja h THR 65 N 0.05 1.24 -0.55 2.39 2.02 -0.39 -0.29 112.91 117.38 2qja h THR 65 Ca -0.01 -0.75 -0.04 0.00 0.77 0.00 0.00 66.41 66.38 2qja h THR 65 Cb 1.07 0.40 -0.02 0.00 -1.74 0.00 0.00 68.15 67.86 2qja h THR 65 CO 0.08 0.30 0.17 -0.07 0.37 0.00 0.00 175.52 176.37 2qja h LEU 66 N 1.01 0.81 -1.41 2.58 3.38 -0.97 -2.96 115.31 117.75 2qja h LEU 66 Ca 0.24 -0.21 -0.04 0.00 0.09 0.00 0.00 57.88 57.96 2qja h LEU 66 Cb 0.19 -0.21 -0.01 0.00 0.09 0.00 0.00 40.66 40.71 2qja h LEU 66 CO -0.02 0.80 -0.02 0.58 0.09 0.00 0.00 178.44 179.87 2qja h VAL 67 N 0.77 1.16 0.00 1.22 2.07 -0.77 -2.59 116.25 118.10 2qja h VAL 67 Ca 0.18 -0.64 -0.05 0.00 0.82 0.00 0.00 66.70 67.00 2qja h VAL 67 Cb 0.29 1.00 -0.01 0.00 -1.52 0.00 0.00 31.29 31.05 2qja h VAL 67 CO -0.00 0.21 -0.25 -1.13 0.02 0.00 0.00 177.57 176.42 2qja h ASN 68 N 0.36 0.00 1.65 0.57 -0.73 -0.90 0.49 115.58 117.02 2qja h ASN 68 Ca 0.08 0.00 -0.00 0.00 1.87 0.00 0.00 56.30 58.25 2qja h ASN 68 Cb 0.27 0.00 -0.00 0.00 0.27 0.00 0.00 38.32 38.86 2qja h ASN 68 CO 0.01 0.25 -0.00 0.77 -0.37 0.00 0.00 177.43 178.08 2qja h SER 69 N 0.00 0.00 0.02 1.15 4.64 -1.33 -3.23 113.55 114.79 2qja h SER 69 Ca -0.00 0.00 -0.40 0.00 -0.47 0.00 0.00 61.79 60.92 2qja h SER 69 Cb 0.74 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 62.77 2qja h SER 69 CO 0.03 0.00 -2.37 0.52 -0.87 0.00 0.00 176.83 174.15 2qja n VAL 70 N -3.10 1.54 -4.00 0.95 0.31 -0.99 -4.84 118.33 108.21 2qja n VAL 70 Ca 0.03 -0.51 -0.31 0.00 -0.01 0.00 0.00 64.34 63.54 2qja n VAL 70 Cb 0.45 -1.60 -0.15 0.00 -0.91 0.00 0.00 33.84 31.63 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 -6.84 4.67 0.00 4.52 2.47 0.17 -4.94 114.94 114.99 2qja s ASN 71 Ca -0.34 -2.26 0.16 0.00 0.42 0.00 0.00 52.86 50.84 2qja s ASN 71 Cb 0.10 -1.59 0.88 0.00 -1.45 0.00 0.00 41.25 39.19 2qja s ASN 71 CO 0.60 -0.36 1.42 -1.54 -3.72 0.00 0.00 177.10 173.50 2qja n SER 72 N 4.11 0.00 0.00 -4.21 3.41 -1.22 -1.95 113.62 113.76 2qja n SER 72 Ca 0.04 -0.21 0.10 0.00 -0.26 0.00 0.00 58.87 58.54 2qja n SER 72 Cb 0.41 -0.15 0.47 0.00 -0.26 0.00 0.00 64.21 64.67 2qja n SER 72 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2qja n LYS 73 N -1.15 0.20 -4.64 4.33 4.01 -1.26 -4.67 118.16 114.97 2qja n LYS 73 Ca 0.10 0.12 -0.33 0.00 -0.51 0.00 0.00 58.31 57.69 2qja n LYS 73 Cb 0.09 -1.50 -0.16 0.00 -0.51 0.00 0.00 35.03 32.95 2qja n LYS 73 CO 0.00 0.00 0.00 0.42 -1.11 0.00 0.00 177.40 176.71 2qja s ILE 74 N -2.69 2.26 0.88 -0.18 1.01 -0.82 -5.10 121.20 116.55 2qja s ILE 74 Ca 0.16 -0.91 -0.11 0.00 0.00 0.00 0.00 60.65 59.79 2qja s ILE 74 Cb 0.13 -1.92 0.12 0.00 0.01 0.00 0.00 42.46 40.80 2qja s ILE 74 CO 0.31 0.54 1.11 -2.16 0.00 0.00 0.00 174.94 174.74 2qja s PRO 75 N 0.80 1.33 0.72 2.79 0.04 -1.26 -4.42 135.00 134.99 2qja s PRO 75 Ca -0.07 1.29 -0.13 0.00 0.04 0.00 0.00 61.00 62.12 2qja s PRO 75 Cb -0.16 -1.78 0.03 0.00 0.04 0.00 0.00 34.50 32.63 2qja s PRO 75 CO -0.01 -2.33 1.12 0.15 0.04 0.00 0.00 177.00 175.97 2qja s LYS 76 N -4.76 2.44 0.73 4.56 1.02 -1.26 -4.78 119.74 117.70 2qja s LYS 76 Ca 0.65 1.39 -0.16 0.00 0.02 0.00 0.00 55.97 57.86 2qja s LYS 76 Cb -0.20 -1.91 -0.01 0.00 -0.52 0.00 0.00 37.83 35.19 2qja s LYS 76 CO 0.58 -1.53 0.78 0.00 -0.92 0.00 0.00 175.35 174.26 2qja n ALA 77 N -2.89 -0.84 -2.60 5.17 0.00 -1.26 -5.01 120.51 113.08 2qja n ALA 77 Ca 0.10 -0.23 -0.28 0.00 0.00 0.00 0.00 53.44 53.03 2qja n ALA 77 Cb 0.52 -2.00 -0.09 0.00 0.00 0.00 0.00 19.45 17.88 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 3.10 0.56 0.35 0.00 -7.23 -0.32 -4.31 120.40 112.56 2qja s VAL 80 Ca 0.22 -1.98 -0.28 0.00 -1.81 0.00 0.00 61.98 58.13 2qja s VAL 80 Cb -0.15 -2.23 -0.11 0.00 0.56 0.00 0.00 36.38 34.45 2qja s VAL 80 CO 0.17 -0.36 1.40 -2.84 -0.31 0.00 0.00 175.10 173.16 2qja s PRO 81 N -3.96 4.23 0.00 4.82 0.02 -1.26 -1.17 135.00 137.68 2qja s PRO 81 Ca 0.27 2.40 0.00 0.00 0.02 0.00 0.00 61.00 63.69 2qja s PRO 81 Cb 0.07 -3.02 0.00 0.00 0.02 0.00 0.00 34.50 31.57 2qja s PRO 81 CO 0.06 -0.37 0.00 0.25 -0.33 0.00 0.00 177.00 176.61 2qja n THR 82 N 0.67 0.00 -4.16 0.99 -2.24 0.11 -4.80 114.28 104.84 2qja n THR 82 Ca 0.01 0.00 -0.17 0.00 -2.27 0.00 0.00 64.05 61.61 2qja n THR 82 Cb 0.40 -0.26 -0.12 0.00 -2.10 0.00 0.00 70.33 68.25 2qja n THR 82 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2qja s GLU 83 N -1.87 0.77 0.03 -0.78 -1.05 -1.15 -4.96 118.70 109.69 2qja s GLU 83 Ca 0.00 -0.90 0.03 0.00 -0.15 0.00 0.00 54.97 53.96 2qja s GLU 83 Cb 0.00 -0.73 -0.02 0.00 -0.44 0.00 0.00 34.13 32.95 2qja s GLU 83 CO 0.00 0.16 -0.10 -0.51 0.95 0.00 0.00 175.26 175.76 2qja s LEU 84 N -1.65 2.17 0.45 1.83 1.43 -1.26 0.67 118.68 122.31 2qja s LEU 84 Ca -0.03 -0.41 0.05 0.00 -1.03 0.00 0.00 54.13 52.70 2qja s LEU 84 Cb -0.10 -0.40 -0.05 0.00 0.03 0.00 0.00 46.19 45.67 2qja s LEU 84 CO 0.02 -0.03 0.05 -0.94 0.23 0.00 0.00 176.35 175.67 2qja s SER 85 N -1.07 4.07 0.26 2.29 1.04 0.04 -4.71 113.70 115.62 2qja s SER 85 Ca -0.02 -1.43 0.06 0.00 0.48 0.00 0.00 55.95 55.04 2qja s SER 85 Cb -0.07 -0.06 -0.03 0.00 0.10 0.00 0.00 66.02 65.96 2qja s SER 85 CO 0.01 -0.63 0.33 0.00 0.98 0.00 0.00 173.24 173.93 2qja s ALA 86 N -2.76 3.89 0.00 5.32 0.00 -1.26 -0.98 121.76 125.98 2qja s ALA 86 Ca 0.26 -1.34 -0.03 0.00 0.00 0.00 0.00 51.96 50.85 2qja s ALA 86 Cb 0.06 -1.58 -0.01 0.00 0.00 0.00 0.00 23.12 21.59 2qja s ALA 86 CO 0.14 0.19 0.05 0.96 0.00 0.00 0.00 175.76 177.09 2qja s ILE 87 N -2.07 0.08 0.11 0.00 -4.36 -0.80 -4.87 121.20 109.29 2qja s ILE 87 Ca 0.36 -0.63 0.02 0.00 -0.26 0.00 0.00 60.65 60.14 2qja s ILE 87 Cb -0.09 -0.29 -0.04 0.00 1.25 0.00 0.00 42.46 43.30 2qja s ILE 87 CO 0.28 -0.35 0.21 -0.94 0.24 0.00 0.00 174.94 174.39 2qja s SER 88 N -1.10 6.11 0.05 4.36 1.04 -1.26 -1.77 113.70 121.13 2qja s SER 88 Ca -0.12 0.13 -0.01 0.00 0.48 0.00 0.00 55.95 56.43 2qja s SER 88 Cb -0.07 -1.80 -0.04 0.00 0.10 0.00 0.00 66.02 64.21 2qja s SER 88 CO 0.00 0.11 -0.02 -0.04 0.98 0.00 0.00 173.24 174.26 2qja s MET 89 N -2.88 0.57 -0.21 4.02 1.00 -0.59 -4.66 119.30 116.56 2qja s MET 89 Ca 0.33 -1.13 -0.05 0.00 0.00 0.00 0.00 55.69 54.85 2qja s MET 89 Cb -0.12 0.20 -0.02 0.00 0.00 0.00 0.00 34.83 34.89 2qja s MET 89 CO 0.27 -0.10 -0.02 -0.51 0.00 0.00 0.00 175.02 174.66 2qja s LEU 90 N -2.71 3.12 0.12 -0.03 1.43 0.24 -1.69 118.68 119.16 2qja s LEU 90 Ca 0.04 -0.27 -0.06 0.00 -1.03 0.00 0.00 54.13 52.81 2qja s LEU 90 Cb 0.05 -1.79 -0.02 0.00 0.03 0.00 0.00 46.19 44.46 2qja s LEU 90 CO -0.09 0.04 0.17 -0.72 0.23 0.00 0.00 176.35 175.98 2qja s TYR 91 N 1.16 0.46 0.49 0.29 1.13 -0.79 -0.38 117.35 119.72 2qja s TYR 91 Ca 0.02 -0.87 -0.12 0.00 -1.41 0.00 0.00 57.07 54.69 2qja s TYR 91 Cb -0.14 -0.20 -0.06 0.00 -1.10 0.00 0.00 41.96 40.45 2qja s TYR 91 CO 0.01 -0.59 0.89 -0.51 -2.51 0.00 0.00 175.55 172.84 2qja s LEU 92 N -2.96 3.64 0.00 -3.49 1.43 -0.48 -1.06 118.68 115.76 2qja s LEU 92 Ca 0.15 1.32 0.03 0.00 -1.03 0.00 0.00 54.13 54.60 2qja s LEU 92 Cb 0.05 -4.26 0.03 0.00 0.03 0.00 0.00 46.19 42.04 2qja s LEU 92 CO -0.04 -0.56 0.23 -0.90 0.23 0.00 0.00 176.35 175.31 2qja n ASP 93 N -1.73 1.61 -0.30 2.29 5.68 0.34 -4.83 116.55 119.61 2qja n ASP 93 Ca 0.04 -1.83 -0.09 0.00 -0.50 0.00 0.00 54.79 52.41 2qja n ASP 93 Cb 0.54 -0.06 -0.06 0.00 -1.14 0.00 0.00 41.12 40.40 2qja n ASP 93 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 2qja h GLU 94 N 0.00 -0.13 -0.94 0.11 3.07 -1.99 -1.70 114.58 112.99 2qja h GLU 94 Ca -0.15 0.01 -0.29 0.00 -0.50 0.00 0.00 59.36 58.42 2qja h GLU 94 Cb 0.58 0.03 -0.18 0.00 -0.84 0.00 0.00 28.75 28.34 2qja h GLU 94 CO 0.23 -0.09 0.37 0.09 -1.40 0.00 0.00 179.01 178.22 2qja n ASN 95 N -5.35 3.71 -2.14 1.42 5.03 -1.26 -4.85 115.26 111.82 2qja n ASN 95 Ca 0.02 -3.05 -0.15 0.00 0.87 0.00 0.00 54.58 52.27 2qja n ASN 95 Cb 0.32 -0.72 0.02 0.00 -1.02 0.00 0.00 39.78 38.39 2qja n ASN 95 CO 0.00 0.00 0.00 -0.62 -1.83 0.00 0.00 177.26 174.81 2qja n GLU 96 N -0.44 -3.34 -3.41 3.52 4.71 -0.64 -5.02 120.64 116.02 2qja n GLU 96 Ca 0.38 0.64 -0.37 0.00 -0.01 0.00 0.00 57.16 57.79 2qja n GLU 96 Cb 1.26 -4.92 -0.07 0.00 -1.01 0.00 0.00 31.44 26.70 2qja n GLU 96 CO 0.00 0.00 0.00 0.21 0.09 0.00 0.00 177.13 177.43 2qja s LYS 97 N -5.32 4.27 -0.18 3.49 2.20 -1.26 -4.82 119.74 118.12 2qja s LYS 97 Ca 0.20 0.26 -0.29 0.00 -0.36 0.00 0.00 55.97 55.79 2qja s LYS 97 Cb -0.09 -3.46 -0.01 0.00 -1.51 0.00 0.00 37.83 32.76 2qja s LYS 97 CO 0.25 0.12 1.27 0.54 -0.36 0.00 0.00 175.35 177.17 2qja s VAL 98 N 0.78 4.27 0.31 4.02 0.11 -1.26 0.13 120.40 128.77 2qja s VAL 98 Ca 0.21 1.53 0.08 0.00 -2.93 0.00 0.00 61.98 60.86 2qja s VAL 98 Cb -0.14 -4.01 -0.06 0.00 -1.53 0.00 0.00 36.38 30.63 2qja s VAL 98 CO 0.07 -0.17 -0.07 0.68 -3.33 0.00 0.00 175.10 172.29 2qja s VAL 99 N 3.58 1.92 -0.16 2.04 -7.23 -0.23 -4.94 120.40 115.38 2qja s VAL 99 Ca 0.55 -2.16 -0.06 0.00 -1.81 0.00 0.00 61.98 58.50 2qja s VAL 99 Cb -0.21 -2.57 -0.04 0.00 0.56 0.00 0.00 36.38 34.12 2qja s VAL 99 CO 0.15 -0.24 0.06 -0.22 -0.31 0.00 0.00 175.10 174.54 2qja s LEU 100 N -3.53 3.82 0.03 1.32 2.96 -1.26 -1.88 118.68 120.13 2qja s LEU 100 Ca 0.31 0.12 -0.16 0.00 -0.22 0.00 0.00 54.13 54.18 2qja s LEU 100 Cb 0.03 -1.95 0.03 0.00 0.50 0.00 0.00 46.19 44.81 2qja s LEU 100 CO 0.14 0.23 0.36 -1.59 -1.32 0.00 0.00 176.35 174.17 2qja s LYS 101 N 0.05 0.83 -0.71 1.98 -2.85 -0.68 -4.97 119.74 113.38 2qja s LYS 101 Ca 0.05 -0.34 -0.18 0.00 -1.00 0.00 0.00 55.97 54.50 2qja s LYS 101 Cb -0.12 0.37 0.13 0.00 -2.06 0.00 0.00 37.83 36.14 2qja s LYS 101 CO 0.01 -0.26 0.82 -0.80 0.10 0.00 0.00 175.35 175.21 2qja s ASN 102 N -1.82 6.38 -0.22 0.03 -0.87 -1.26 -1.54 114.94 115.63 2qja s ASN 102 Ca -0.07 -1.77 -0.29 0.00 -1.57 0.00 0.00 52.86 49.16 2qja s ASN 102 Cb -0.02 -2.31 -0.02 0.00 -0.02 0.00 0.00 41.25 38.88 2qja s ASN 102 CO -0.01 -1.02 1.52 -0.31 -2.57 0.00 0.00 177.10 174.71 2qja s TYR 103 N 2.30 2.28 0.67 2.20 1.51 -0.73 -4.90 117.35 120.68 2qja s TYR 103 Ca 0.18 0.63 -0.15 0.00 -1.01 0.00 0.00 57.07 56.72 2qja s TYR 103 Cb -0.17 -3.93 0.00 0.00 -0.11 0.00 0.00 41.96 37.75 2qja s TYR 103 CO 0.00 -2.63 1.11 -0.65 -1.11 0.00 0.00 175.55 172.28 2qja s GLN 104 N 4.43 2.74 -1.61 -0.62 -1.52 -1.26 -1.90 119.66 119.93 2qja s GLN 104 Ca 0.67 1.40 -0.03 0.00 -1.95 0.00 0.00 55.36 55.45 2qja s GLN 104 Cb -0.23 -1.94 0.00 0.00 -0.22 0.00 0.00 33.01 30.62 2qja s GLN 104 CO 0.27 -1.30 0.38 -0.25 -0.25 0.00 0.00 175.29 174.14 2qja n ASP 105 N -2.49 -5.97 -0.02 5.90 8.00 -1.16 -4.87 116.55 115.95 2qja n ASP 105 Ca 0.10 -0.19 -0.10 0.00 0.71 0.00 0.00 54.79 55.32 2qja n ASP 105 Cb 0.52 -4.86 -0.14 0.00 -0.02 0.00 0.00 41.12 36.62 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 -0.87 0.02 -5.59 -1.24 2.86 -1.24 -3.46 114.93 105.42 2qja h MET 106 Ca -0.51 -0.04 -0.67 0.00 -2.06 0.00 0.00 59.70 56.43 2qja h MET 106 Cb 1.36 0.01 -0.26 0.00 0.06 0.00 0.00 31.60 32.77 2qja h MET 106 CO 0.56 0.56 -0.77 0.08 1.06 0.00 0.00 176.91 178.40 2qja s VAL 107 N -2.60 3.01 -0.09 -2.22 1.01 -0.70 -4.77 120.40 114.04 2qja s VAL 107 Ca -0.06 -0.69 -0.27 0.00 0.00 0.00 0.00 61.98 60.95 2qja s VAL 107 Cb 0.08 -2.24 -0.02 0.00 0.00 0.00 0.00 36.38 34.20 2qja s VAL 107 CO 0.82 0.54 0.90 -0.69 0.00 0.00 0.00 175.10 176.67 2qja s VAL 108 N 0.06 4.88 -0.06 2.92 1.01 -0.69 -0.78 120.40 127.75 2qja s VAL 108 Ca -0.05 1.82 0.22 0.00 0.00 0.00 0.00 61.98 63.96 2qja s VAL 108 Cb -0.15 -4.22 -0.32 0.00 0.00 0.00 0.00 36.38 31.70 2qja s VAL 108 CO 0.04 0.09 0.46 -0.62 0.00 0.00 0.00 175.10 175.07 2qja n GLU 109 N 4.60 0.66 -3.54 2.72 -0.58 0.21 -4.85 120.64 119.87 2qja n GLU 109 Ca 0.05 -0.16 -0.13 0.00 -0.42 0.00 0.00 57.16 56.50 2qja n GLU 109 Cb 0.50 -1.53 -0.05 0.00 -0.57 0.00 0.00 31.44 29.79 2qja n GLU 109 CO 0.00 0.00 0.00 0.20 -0.48 0.00 0.00 177.13 176.85 2qja s GLY 110 N -4.63 -0.43 0.33 0.62 0.00 -1.02 -4.90 107.32 97.30 2qja s GLY 110 Ca -0.08 1.53 0.09 0.00 0.00 0.00 0.00 44.72 46.26 2qja s GLY 110 CO 0.90 0.84 0.04 0.00 0.00 0.00 0.00 173.10 174.87 2qja s GLY 112 N -3.74 -0.02 -0.21 0.00 0.00 -0.32 -4.69 107.32 98.35 2qja s GLY 112 Ca 0.35 -0.35 -0.20 0.00 0.00 0.00 0.00 44.72 44.52 2qja s GLY 112 CO 0.20 -0.17 0.60 0.00 0.00 0.00 0.00 173.10 173.72