#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kjg s GLN 2 N 0.00 3.55 -0.17 0.54 0.74 -1.26 -5.10 119.66 117.96 1kjg s GLN 2 Ca 0.00 -0.56 -0.01 0.00 0.05 0.00 0.00 55.36 54.84 1kjg s GLN 2 Cb 0.00 -3.01 -0.01 0.00 1.10 0.00 0.00 33.01 31.09 1kjg s GLN 2 CO 0.00 -0.00 -0.12 0.42 -0.55 0.00 0.00 175.29 175.04 1kjg s ILE 3 N 1.01 2.94 0.66 -2.34 1.01 -1.26 -5.11 121.20 118.11 1kjg s ILE 3 Ca 0.01 -0.67 -0.09 0.00 0.00 0.00 0.00 60.65 59.90 1kjg s ILE 3 Cb -0.14 -2.27 0.02 0.00 0.01 0.00 0.00 42.46 40.07 1kjg s ILE 3 CO 0.01 0.49 1.01 0.42 0.00 0.00 0.00 174.94 176.88 1kjg s THR 4 N 0.93 3.41 -0.25 2.92 -4.23 -1.26 -5.03 115.64 112.13 1kjg s THR 4 Ca -0.02 0.21 0.12 0.00 -1.18 0.00 0.00 61.69 60.82 1kjg s THR 4 Cb -0.15 -3.42 0.53 0.00 1.34 0.00 0.00 72.50 70.80 1kjg s THR 4 CO -0.01 -0.49 1.47 0.18 -0.54 0.00 0.00 174.62 175.23 1kjg n LEU 5 N -2.84 4.17 0.24 4.79 4.77 -1.26 -4.56 117.00 122.32 1kjg n LEU 5 Ca 0.06 -3.42 0.13 0.00 -0.03 0.00 0.00 56.01 52.75 1kjg n LEU 5 Cb 0.58 -0.61 0.54 0.00 -2.33 0.00 0.00 43.42 41.60 1kjg n LEU 5 CO 0.55 0.98 0.88 -0.50 -1.33 0.00 0.00 177.39 177.97 1kjg h TRP 6 N 1.36 0.00 -3.01 -1.77 4.06 -2.06 -3.44 115.95 111.09 1kjg h TRP 6 Ca 0.15 0.00 -0.42 0.00 2.06 0.00 0.00 58.89 60.67 1kjg h TRP 6 Cb 1.63 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.65 1kjg h TRP 6 CO 0.82 0.13 -0.68 0.15 -3.56 0.00 0.00 178.44 175.30 1kjg s LYS 7 N -3.66 1.38 0.28 0.49 1.02 -1.26 -5.10 119.74 112.88 1kjg s LYS 7 Ca 0.01 -1.67 -0.30 0.00 0.02 0.00 0.00 55.97 54.02 1kjg s LYS 7 Cb 0.10 -0.89 -0.11 0.00 -0.52 0.00 0.00 37.83 36.41 1kjg s LYS 7 CO 0.60 0.02 1.57 1.03 -0.92 0.00 0.00 175.35 177.65 1kjg s ARG 8 N -3.77 4.15 -1.28 1.68 0.52 -1.26 -4.87 118.95 114.13 1kjg s ARG 8 Ca 0.26 2.53 -0.19 0.00 -0.52 0.00 0.00 55.73 57.82 1kjg s ARG 8 Cb 0.04 -3.04 0.02 0.00 0.52 0.00 0.00 34.95 32.49 1kjg s ARG 8 CO 0.09 -0.60 1.85 -0.35 0.02 0.00 0.00 175.30 176.31 1kjg n PRO 9 N 2.28 2.76 -3.63 3.54 -0.04 -1.26 -4.95 135.00 133.70 1kjg n PRO 9 Ca 0.08 -2.97 -0.37 0.00 -0.04 0.00 0.00 63.50 60.21 1kjg n PRO 9 Cb 0.38 -3.49 -0.06 0.00 -0.04 0.00 0.00 33.50 30.29 1kjg n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1kjg s LEU 10 N 5.19 4.42 0.13 1.53 1.43 -1.26 -1.30 118.68 128.82 1kjg s LEU 10 Ca 0.56 0.77 -0.01 0.00 -1.03 0.00 0.00 54.13 54.43 1kjg s LEU 10 Cb 0.05 -2.59 -0.04 0.00 0.03 0.00 0.00 46.19 43.64 1kjg s LEU 10 CO 0.07 0.30 0.05 0.68 0.23 0.00 0.00 176.35 177.68 1kjg s VAL 11 N -1.17 0.14 0.03 -1.59 -7.23 0.09 -4.93 120.40 105.73 1kjg s VAL 11 Ca 0.25 -1.92 -0.17 0.00 -1.81 0.00 0.00 61.98 58.33 1kjg s VAL 11 Cb -0.15 -2.06 -0.06 0.00 0.56 0.00 0.00 36.38 34.67 1kjg s VAL 11 CO 0.13 -0.45 0.48 -0.89 -0.31 0.00 0.00 175.10 174.06 1kjg s THR 12 N -4.03 4.90 0.12 5.32 2.01 -1.26 -0.59 115.64 122.11 1kjg s THR 12 Ca 0.24 1.01 0.05 0.00 0.31 0.00 0.00 61.69 63.31 1kjg s THR 12 Cb 0.07 -3.80 -0.04 0.00 0.01 0.00 0.00 72.50 68.75 1kjg s THR 12 CO 0.02 0.56 -0.13 0.27 -0.69 0.00 0.00 174.62 174.65 1kjg s ILE 13 N -1.04 1.25 -0.10 1.82 -4.36 0.10 -2.32 121.20 116.55 1kjg s ILE 13 Ca 0.26 -1.70 0.03 0.00 -0.26 0.00 0.00 60.65 58.99 1kjg s ILE 13 Cb -0.18 -1.49 0.00 0.00 1.25 0.00 0.00 42.46 42.04 1kjg s ILE 13 CO 0.16 -0.44 -0.22 -0.60 0.24 0.00 0.00 174.94 174.08 1kjg s ARG 14 N -2.69 2.87 -0.14 0.37 3.52 -0.36 -0.42 118.95 122.10 1kjg s ARG 14 Ca 0.08 -0.81 -0.12 0.00 -0.13 0.00 0.00 55.73 54.75 1kjg s ARG 14 Cb -0.05 -2.22 0.04 0.00 -1.56 0.00 0.00 34.95 31.17 1kjg s ARG 14 CO 0.02 0.12 0.37 -1.50 -0.81 0.00 0.00 175.30 173.50 1kjg s ILE 15 N 0.49 -0.01 -1.28 4.11 2.07 0.71 -1.52 121.20 125.77 1kjg s ILE 15 Ca -0.16 0.03 -0.02 0.00 -1.41 0.00 0.00 60.65 59.08 1kjg s ILE 15 Cb -0.17 -0.53 0.01 0.00 0.13 0.00 0.00 42.46 41.90 1kjg s ILE 15 CO 0.06 0.01 0.18 0.61 -1.91 0.00 0.00 174.94 173.89 1kjg n GLY 16 N 3.22 -0.50 2.33 1.50 0.00 -1.26 -0.32 105.19 110.15 1kjg n GLY 16 Ca -0.16 0.04 0.00 0.00 0.00 0.00 0.00 46.02 45.90 1kjg n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kjg n GLY 17 N -1.01 0.54 3.54 -0.02 0.00 -1.26 -5.03 105.19 101.96 1kjg n GLY 17 Ca -0.13 0.00 -0.26 0.00 0.00 0.00 0.00 46.02 45.63 1kjg n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1kjg s GLN 18 N -0.19 1.94 -0.11 1.61 -1.52 0.56 -5.13 119.66 116.82 1kjg s GLN 18 Ca 0.00 -1.37 -0.04 0.00 -1.95 0.00 0.00 55.36 52.00 1kjg s GLN 18 Cb 0.00 -2.06 -0.04 0.00 -0.22 0.00 0.00 33.01 30.69 1kjg s GLN 18 CO 0.00 0.41 0.04 -0.51 -0.25 0.00 0.00 175.29 174.98 1kjg s LEU 19 N -2.92 3.79 0.17 2.90 1.43 -1.26 -0.21 118.68 122.58 1kjg s LEU 19 Ca 0.25 0.20 -0.09 0.00 -1.03 0.00 0.00 54.13 53.47 1kjg s LEU 19 Cb -0.08 -1.90 -0.01 0.00 0.03 0.00 0.00 46.19 44.23 1kjg s LEU 19 CO 0.14 0.35 0.28 -0.54 0.23 0.00 0.00 176.35 176.82 1kjg s LYS 20 N -0.71 1.17 -0.13 1.70 1.02 0.45 -4.97 119.74 118.27 1kjg s LYS 20 Ca 0.12 -1.20 -0.05 0.00 0.02 0.00 0.00 55.97 54.86 1kjg s LYS 20 Cb -0.12 0.37 -0.04 0.00 -0.52 0.00 0.00 37.83 37.53 1kjg s LYS 20 CO 0.02 -0.43 0.04 -1.21 -0.92 0.00 0.00 175.35 172.86 1kjg s GLU 21 N -3.98 3.47 0.04 1.68 0.41 -1.26 0.03 118.70 119.09 1kjg s GLU 21 Ca 0.18 -0.35 -0.01 0.00 -0.41 0.00 0.00 54.97 54.38 1kjg s GLU 21 Cb 0.03 -3.02 -0.03 0.00 -1.78 0.00 0.00 34.13 29.34 1kjg s GLU 21 CO 0.01 0.52 -0.01 0.00 -0.49 0.00 0.00 175.26 175.29 1kjg s ALA 22 N -0.35 0.26 -0.25 5.21 0.00 0.24 -4.50 121.76 122.37 1kjg s ALA 22 Ca 0.08 -0.85 -0.13 0.00 0.00 0.00 0.00 51.96 51.06 1kjg s ALA 22 Cb -0.12 0.22 -0.04 0.00 0.00 0.00 0.00 23.12 23.17 1kjg s ALA 22 CO 0.02 -0.28 0.29 -1.17 0.00 0.00 0.00 175.76 174.62 1kjg s LEU 23 N -2.20 4.08 -0.36 0.00 2.96 0.41 -0.73 118.68 122.84 1kjg s LEU 23 Ca -0.04 0.24 -0.29 0.00 -0.22 0.00 0.00 54.13 53.82 1kjg s LEU 23 Cb -0.01 -2.30 0.00 0.00 0.50 0.00 0.00 46.19 44.38 1kjg s LEU 23 CO -0.05 -0.06 1.48 -0.76 -1.32 0.00 0.00 176.35 175.63 1kjg s LEU 24 N 1.56 3.65 -0.33 -0.68 1.43 -0.42 -1.02 118.68 122.87 1kjg s LEU 24 Ca 0.12 1.05 0.04 0.00 -1.03 0.00 0.00 54.13 54.31 1kjg s LEU 24 Cb -0.15 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.63 1kjg s LEU 24 CO 0.08 -1.40 0.04 0.21 0.23 0.00 0.00 176.35 175.51 1kjg s ASN 25 N 4.14 4.69 0.07 2.29 3.04 -0.50 -4.79 114.94 123.87 1kjg s ASN 25 Ca 0.65 -2.05 0.19 0.00 0.04 0.00 0.00 52.86 51.68 1kjg s ASN 25 Cb -0.17 -1.57 0.79 0.00 -1.54 0.00 0.00 41.25 38.77 1kjg s ASN 25 CO 0.31 -0.37 1.60 0.35 -3.04 0.00 0.00 177.10 175.95 1kjg n THR 26 N 4.31 0.82 -0.21 -5.21 -2.24 -1.26 -2.63 114.28 107.85 1kjg n THR 26 Ca 0.02 0.19 0.07 0.00 -2.27 0.00 0.00 64.05 62.06 1kjg n THR 26 Cb 0.42 -0.95 0.29 0.00 -2.10 0.00 0.00 70.33 67.99 1kjg n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1kjg n GLY 27 N 0.25 2.26 3.03 3.38 0.00 -1.26 -4.84 105.19 108.00 1kjg n GLY 27 Ca 0.04 -0.68 -0.25 0.00 0.00 0.00 0.00 46.02 45.13 1kjg n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kjg s ALA 28 N -1.90 1.34 0.16 4.61 0.00 -1.08 -5.02 121.76 119.87 1kjg s ALA 28 Ca 0.41 -0.47 -0.08 0.00 0.00 0.00 0.00 51.96 51.82 1kjg s ALA 28 Cb 0.27 -0.62 0.02 0.00 0.00 0.00 0.00 23.12 22.79 1kjg s ALA 28 CO 0.18 0.08 1.47 -0.44 0.00 0.00 0.00 175.76 177.05 1kjg h ASP 29 N 7.06 0.82 -1.32 0.00 3.32 -1.88 -0.58 116.42 123.85 1kjg h ASP 29 Ca -0.30 -0.42 -0.61 0.00 0.02 0.00 0.00 57.03 55.71 1kjg h ASP 29 Cb 1.19 -0.24 -0.11 0.00 0.22 0.00 0.00 39.33 40.39 1kjg h ASP 29 CO 0.47 1.18 -0.52 -1.81 -1.72 0.00 0.00 179.24 176.84 1kjg s ASP 30 N -6.91 4.19 -0.22 6.45 1.01 -1.26 -2.42 116.67 117.50 1kjg s ASP 30 Ca -0.09 -1.30 -0.10 0.00 0.71 0.00 0.00 52.55 51.77 1kjg s ASP 30 Cb 0.11 -0.21 -0.05 0.00 1.01 0.00 0.00 42.92 43.79 1kjg s ASP 30 CO 0.87 -0.61 0.13 -0.89 0.21 0.00 0.00 175.17 174.88 1kjg s THR 31 N -2.70 5.17 -0.09 -1.27 2.01 -1.26 -3.18 115.64 114.32 1kjg s THR 31 Ca 0.32 0.11 0.01 0.00 0.31 0.00 0.00 61.69 62.44 1kjg s THR 31 Cb 0.05 -3.39 0.02 0.00 0.01 0.00 0.00 72.50 69.20 1kjg s THR 31 CO 0.17 0.39 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.71 1kjg s VAL 32 N 0.83 1.01 0.23 3.82 1.01 -0.60 -0.55 120.40 126.14 1kjg s VAL 32 Ca 0.07 -0.33 0.09 0.00 0.00 0.00 0.00 61.98 61.81 1kjg s VAL 32 Cb -0.13 -0.99 -0.04 0.00 0.00 0.00 0.00 36.38 35.21 1kjg s VAL 32 CO 0.02 0.35 -0.01 -0.76 0.00 0.00 0.00 175.10 174.71 1kjg s LEU 33 N 1.32 3.22 0.72 3.92 1.43 0.13 -0.42 118.68 129.01 1kjg s LEU 33 Ca -0.03 -0.56 -0.15 0.00 -1.03 0.00 0.00 54.13 52.37 1kjg s LEU 33 Cb -0.14 -1.80 0.03 0.00 0.03 0.00 0.00 46.19 44.32 1kjg s LEU 33 CO -0.04 0.03 1.20 -1.61 0.23 0.00 0.00 176.35 176.16 1kjg s GLU 34 N -3.39 2.23 -0.02 1.70 2.02 -1.26 -1.60 118.70 118.38 1kjg s GLU 34 Ca 0.30 1.72 -0.37 0.00 0.02 0.00 0.00 54.97 56.63 1kjg s GLU 34 Cb -0.07 -1.85 -0.16 0.00 0.10 0.00 0.00 34.13 32.15 1kjg s GLU 34 CO 0.19 -1.76 1.50 0.39 0.02 0.00 0.00 175.26 175.60 1kjg n GLU 35 N -2.67 1.28 -3.65 1.61 -0.58 -0.98 -4.54 120.64 111.12 1kjg n GLU 35 Ca 0.13 0.46 -0.09 0.00 -0.42 0.00 0.00 57.16 57.25 1kjg n GLU 35 Cb 0.50 -2.14 -0.02 0.00 -0.57 0.00 0.00 31.44 29.22 1kjg n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1kjg s MET 36 N 1.53 1.50 0.03 3.49 0.23 -1.26 -5.01 119.30 119.81 1kjg s MET 36 Ca 0.88 -0.72 -0.18 0.00 -1.03 0.00 0.00 55.69 54.64 1kjg s MET 36 Cb -0.95 0.58 -0.06 0.00 -1.53 0.00 0.00 34.83 32.87 1kjg s MET 36 CO 0.51 -0.67 0.52 -0.80 -2.03 0.00 0.00 175.02 172.55 1kjg s ASN 37 N -2.83 6.95 -0.00 -1.18 -0.87 -1.26 -5.04 114.94 110.71 1kjg s ASN 37 Ca 0.07 1.13 0.01 0.00 -1.57 0.00 0.00 52.86 52.49 1kjg s ASN 37 Cb -0.03 -2.32 0.00 0.00 -0.02 0.00 0.00 41.25 38.88 1kjg s ASN 37 CO -0.02 0.25 -0.02 -0.76 -2.57 0.00 0.00 177.10 173.98 1kjg s LEU 38 N -0.89 1.91 0.65 0.60 1.43 -1.26 -5.03 118.68 116.09 1kjg s LEU 38 Ca 0.27 -0.04 -0.17 0.00 -1.03 0.00 0.00 54.13 53.16 1kjg s LEU 38 Cb -0.18 -0.12 -0.01 0.00 0.03 0.00 0.00 46.19 45.91 1kjg s LEU 38 CO 0.17 0.01 1.23 -2.84 0.23 0.00 0.00 176.35 175.14 1kjg s PRO 39 N 0.06 2.63 0.00 1.29 0.02 -1.26 -4.88 135.00 132.86 1kjg s PRO 39 Ca -0.00 1.85 0.00 0.00 0.02 0.00 0.00 61.00 62.87 1kjg s PRO 39 Cb -0.02 -1.88 0.00 0.00 0.02 0.00 0.00 34.50 32.62 1kjg s PRO 39 CO -0.00 -1.48 0.00 0.41 -0.33 0.00 0.00 177.00 175.60 1kjg n GLY 40 N 0.53 0.62 3.83 0.52 0.00 -1.26 -4.99 105.19 104.45 1kjg n GLY 40 Ca 0.14 -2.03 -0.35 0.00 0.00 0.00 0.00 46.02 43.78 1kjg n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kjg s LYS 41 N -1.41 4.12 0.07 1.61 3.01 -1.26 -5.09 119.74 120.79 1kjg s LYS 41 Ca 0.00 0.71 0.07 0.00 -1.01 0.00 0.00 55.97 55.73 1kjg s LYS 41 Cb 0.00 -2.81 -0.03 0.00 -1.01 0.00 0.00 37.83 33.99 1kjg s LYS 41 CO 0.00 0.37 -0.18 1.67 0.51 0.00 0.00 175.35 177.72 1kjg s TRP 42 N -1.60 1.54 -0.08 3.18 1.48 -1.26 -4.67 118.94 117.54 1kjg s TRP 42 Ca 0.44 -0.40 0.02 0.00 -1.06 0.00 0.00 56.10 55.09 1kjg s TRP 42 Cb -0.15 -0.88 -0.03 0.00 -1.16 0.00 0.00 33.47 31.26 1kjg s TRP 42 CO 0.20 0.11 -0.11 0.15 -4.06 0.00 0.00 176.95 173.24 1kjg s LYS 43 N -1.56 2.81 0.29 3.25 -0.14 -0.76 -4.84 119.74 118.79 1kjg s LYS 43 Ca 0.04 -0.64 -0.29 0.00 -1.36 0.00 0.00 55.97 53.72 1kjg s LYS 43 Cb -0.09 -2.52 -0.10 0.00 -1.68 0.00 0.00 37.83 33.43 1kjg s LYS 43 CO 0.03 0.54 1.34 -2.14 -0.76 0.00 0.00 175.35 174.36 1kjg s PRO 44 N -0.49 4.34 0.22 -1.68 0.02 -1.26 -0.71 135.00 135.44 1kjg s PRO 44 Ca 0.07 2.21 -0.06 0.00 0.02 0.00 0.00 61.00 63.23 1kjg s PRO 44 Cb -0.12 -3.10 -0.02 0.00 0.02 0.00 0.00 34.50 31.27 1kjg s PRO 44 CO 0.02 -0.25 0.28 0.15 -0.33 0.00 0.00 177.00 176.87 1kjg s LYS 45 N -1.14 1.36 -0.02 5.54 1.02 0.02 -4.89 119.74 121.63 1kjg s LYS 45 Ca 0.53 -1.47 0.02 0.00 0.02 0.00 0.00 55.97 55.07 1kjg s LYS 45 Cb -0.40 0.36 0.01 0.00 -0.52 0.00 0.00 37.83 37.28 1kjg s LYS 45 CO 0.48 -0.50 -0.06 -1.64 -0.92 0.00 0.00 175.35 172.70 1kjg s MET 46 N -4.09 0.71 0.13 1.68 -1.94 -1.26 -0.39 119.30 114.14 1kjg s MET 46 Ca 0.32 -0.20 0.07 0.00 -1.71 0.00 0.00 55.69 54.17 1kjg s MET 46 Cb 0.04 -0.69 -0.04 0.00 2.01 0.00 0.00 34.83 36.14 1kjg s MET 46 CO 0.11 0.05 -0.16 0.96 -0.01 0.00 0.00 175.02 175.97 1kjg s ILE 47 N 0.30 1.48 0.33 2.53 -4.36 -0.84 -4.97 121.20 115.68 1kjg s ILE 47 Ca -0.04 -1.71 0.09 0.00 -0.26 0.00 0.00 60.65 58.73 1kjg s ILE 47 Cb -0.08 -1.57 -0.06 0.00 1.25 0.00 0.00 42.46 41.99 1kjg s ILE 47 CO 0.00 -0.33 -0.09 -0.83 0.24 0.00 0.00 174.94 173.93 1kjg s GLY 48 N -2.37 2.14 0.00 6.27 0.00 -1.26 -1.10 107.32 110.99 1kjg s GLY 48 Ca 0.09 -2.06 0.00 0.00 0.00 0.00 0.00 44.72 42.75 1kjg s GLY 48 CO 0.04 -2.00 0.00 0.61 0.00 0.00 0.00 173.10 171.75 1kjg n GLY 49 N -0.76 2.62 3.73 0.20 0.00 -0.21 -4.97 105.19 105.80 1kjg n GLY 49 Ca -0.05 -0.67 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 1kjg n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kjg s ILE 50 N -2.49 3.68 0.00 -0.61 1.09 -1.26 -2.48 121.20 119.12 1kjg s ILE 50 Ca 0.00 1.31 0.00 0.00 -1.10 0.00 0.00 60.65 60.86 1kjg s ILE 50 Cb 0.00 -3.84 0.00 0.00 -1.06 0.00 0.00 42.46 37.56 1kjg s ILE 50 CO 0.00 0.16 0.00 0.61 -0.10 0.00 0.00 174.94 175.61 1kjg n GLY 51 N 2.69 3.08 0.00 6.18 0.00 -1.26 -4.97 105.19 110.92 1kjg n GLY 51 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.09 1kjg n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kjg n GLY 52 N -0.91 0.86 3.76 -0.02 0.00 -1.04 -5.11 105.19 102.74 1kjg n GLY 52 Ca 0.00 -1.99 -0.23 0.00 0.00 0.00 0.00 46.02 43.80 1kjg n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1kjg s PHE 53 N -2.17 2.98 0.12 1.61 0.40 -1.26 -1.04 117.98 118.61 1kjg s PHE 53 Ca 0.00 -0.13 0.01 0.00 -0.60 0.00 0.00 56.93 56.20 1kjg s PHE 53 Cb 0.00 -1.35 -0.04 0.00 0.51 0.00 0.00 43.02 42.14 1kjg s PHE 53 CO 0.00 0.55 -0.02 0.96 0.70 0.00 0.00 175.22 177.41 1kjg s ILE 54 N -2.12 0.53 -0.17 0.64 -4.36 -0.26 -4.99 121.20 110.47 1kjg s ILE 54 Ca 0.32 -1.93 -0.12 0.00 -0.26 0.00 0.00 60.65 58.66 1kjg s ILE 54 Cb -0.08 -1.85 -0.05 0.00 1.25 0.00 0.00 42.46 41.74 1kjg s ILE 54 CO 0.23 -0.71 0.24 -0.54 0.24 0.00 0.00 174.94 174.40 1kjg s LYS 55 N -3.90 4.19 0.25 0.37 1.02 -1.26 -1.99 119.74 118.41 1kjg s LYS 55 Ca 0.17 -0.00 0.03 0.00 0.02 0.00 0.00 55.97 56.19 1kjg s LYS 55 Cb 0.06 -3.41 -0.05 0.00 -0.52 0.00 0.00 37.83 33.91 1kjg s LYS 55 CO -0.02 0.29 0.02 0.14 -0.92 0.00 0.00 175.35 174.86 1kjg s VAL 56 N 0.34 1.02 -0.17 3.17 -7.23 0.48 -4.48 120.40 113.52 1kjg s VAL 56 Ca 0.14 -2.03 -0.07 0.00 -1.81 0.00 0.00 61.98 58.21 1kjg s VAL 56 Cb -0.12 -2.46 -0.04 0.00 0.56 0.00 0.00 36.38 34.31 1kjg s VAL 56 CO 0.02 -0.22 0.07 -0.13 -0.31 0.00 0.00 175.10 174.53 1kjg s ARG 57 N -3.89 3.89 -0.23 4.82 0.52 0.13 -0.80 118.95 123.39 1kjg s ARG 57 Ca 0.31 -0.32 -0.08 0.00 -0.52 0.00 0.00 55.73 55.12 1kjg s ARG 57 Cb 0.06 -3.20 -0.03 0.00 0.52 0.00 0.00 34.95 32.30 1kjg s ARG 57 CO 0.11 0.35 0.08 -1.14 0.02 0.00 0.00 175.30 174.71 1kjg s GLN 58 N 0.17 3.78 -0.09 3.54 0.74 0.11 -0.24 119.66 127.68 1kjg s GLN 58 Ca 0.05 -0.42 0.02 0.00 0.05 0.00 0.00 55.36 55.05 1kjg s GLN 58 Cb -0.12 -3.33 -0.02 0.00 1.10 0.00 0.00 33.01 30.64 1kjg s GLN 58 CO 0.00 -0.05 -0.13 0.71 -0.55 0.00 0.00 175.29 175.27 1kjg s TYR 59 N 1.26 2.76 0.25 1.67 1.51 -0.48 -1.83 117.35 122.49 1kjg s TYR 59 Ca 0.05 -0.38 0.06 0.00 -1.01 0.00 0.00 57.07 55.80 1kjg s TYR 59 Cb -0.15 -1.73 -0.03 0.00 -0.11 0.00 0.00 41.96 39.94 1kjg s TYR 59 CO 0.04 0.01 0.26 -0.51 -1.11 0.00 0.00 175.55 174.23 1kjg s ASP 60 N -0.23 5.79 -1.29 2.29 1.01 -1.26 -0.96 116.67 122.01 1kjg s ASP 60 Ca 0.01 -0.15 -0.26 0.00 0.71 0.00 0.00 52.55 52.86 1kjg s ASP 60 Cb -0.13 -1.54 0.03 0.00 1.01 0.00 0.00 42.92 42.29 1kjg s ASP 60 CO 0.03 -0.06 0.53 0.00 0.21 0.00 0.00 175.17 175.88 1kjg n GLN 61 N -1.27 -0.50 -3.81 8.23 6.02 -1.14 -4.89 117.38 120.02 1kjg n GLN 61 Ca -0.08 0.10 -0.36 0.00 -0.01 0.00 0.00 57.00 56.65 1kjg n GLN 61 Cb 0.58 -2.85 -0.10 0.00 1.02 0.00 0.00 30.24 28.88 1kjg n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1kjg s ILE 62 N -3.72 4.90 0.13 5.09 -1.09 0.34 -4.76 121.20 122.09 1kjg s ILE 62 Ca 0.38 0.02 -0.30 0.00 -2.23 0.00 0.00 60.65 58.51 1kjg s ILE 62 Cb -0.20 -3.26 -0.07 0.00 -1.58 0.00 0.00 42.46 37.34 1kjg s ILE 62 CO 0.97 0.38 1.23 -2.84 -1.23 0.00 0.00 174.94 173.45 1kjg s PRO 63 N 0.97 4.44 -0.04 2.79 0.02 -1.26 -2.07 135.00 139.85 1kjg s PRO 63 Ca 0.05 1.87 0.00 0.00 0.02 0.00 0.00 61.00 62.95 1kjg s PRO 63 Cb -0.14 -3.28 0.03 0.00 0.02 0.00 0.00 34.50 31.13 1kjg s PRO 63 CO 0.03 -0.21 -0.00 0.08 -0.33 0.00 0.00 177.00 176.57 1kjg s VAL 64 N 0.53 0.23 -0.27 3.83 1.01 0.12 -4.50 120.40 121.35 1kjg s VAL 64 Ca 0.57 0.08 -0.10 0.00 0.00 0.00 0.00 61.98 62.53 1kjg s VAL 64 Cb -0.32 -0.33 -0.05 0.00 0.00 0.00 0.00 36.38 35.68 1kjg s VAL 64 CO 0.33 0.17 0.17 -0.70 0.00 0.00 0.00 175.10 175.06 1kjg s GLU 65 N 1.16 3.90 -0.33 2.72 2.12 -0.57 -1.25 118.70 126.45 1kjg s GLU 65 Ca -0.08 -0.35 -0.02 0.00 0.36 0.00 0.00 54.97 54.88 1kjg s GLU 65 Cb -0.13 -3.59 0.06 0.00 0.26 0.00 0.00 34.13 30.73 1kjg s GLU 65 CO -0.02 -0.17 0.05 0.42 -0.54 0.00 0.00 175.26 175.01 1kjg s ILE 66 N 1.69 3.12 -1.47 -3.70 1.01 0.14 -1.23 121.20 120.77 1kjg s ILE 66 Ca 0.07 -1.51 -0.10 0.00 0.00 0.00 0.00 60.65 59.10 1kjg s ILE 66 Cb -0.16 -2.87 0.05 0.00 0.01 0.00 0.00 42.46 39.50 1kjg s ILE 66 CO 0.09 -0.24 0.87 0.00 0.00 0.00 0.00 174.94 175.66 1kjg n GLY 68 N -1.64 2.78 3.80 0.00 0.00 -1.26 -5.02 105.19 103.85 1kjg n GLY 68 Ca -0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 1kjg n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1kjg s HIS 69 N -2.09 3.71 0.08 1.61 4.02 0.03 -5.06 115.29 117.60 1kjg s HIS 69 Ca 0.00 1.09 -0.20 0.00 1.02 0.00 0.00 55.06 56.97 1kjg s HIS 69 Cb 0.00 -2.44 -0.07 0.00 -1.02 0.00 0.00 32.58 29.06 1kjg s HIS 69 CO 0.00 0.51 0.58 0.15 1.02 0.00 0.00 174.74 177.00 1kjg s LYS 70 N -0.70 4.22 0.00 1.40 -0.14 -1.26 0.29 119.74 123.54 1kjg s LYS 70 Ca 0.27 0.75 -0.07 0.00 -1.36 0.00 0.00 55.97 55.56 1kjg s LYS 70 Cb -0.17 -3.24 0.00 0.00 -1.68 0.00 0.00 37.83 32.74 1kjg s LYS 70 CO 0.15 0.64 0.14 0.00 -0.76 0.00 0.00 175.35 175.52 1kjg s ALA 71 N -1.11 -0.33 -0.15 5.17 0.00 -0.38 -4.70 121.76 120.26 1kjg s ALA 71 Ca 0.29 -0.14 -0.04 0.00 0.00 0.00 0.00 51.96 52.07 1kjg s ALA 71 Cb -0.20 0.12 0.05 0.00 0.00 0.00 0.00 23.12 23.10 1kjg s ALA 71 CO 0.19 -0.22 0.07 0.42 0.00 0.00 0.00 175.76 176.23 1kjg s ILE 72 N -1.44 0.01 0.00 0.00 1.01 -1.26 0.14 121.20 119.66 1kjg s ILE 72 Ca -0.14 -0.11 0.00 0.00 0.00 0.00 0.00 60.65 60.40 1kjg s ILE 72 Cb -0.07 -0.56 0.00 0.00 0.01 0.00 0.00 42.46 41.83 1kjg s ILE 72 CO 0.01 -0.17 0.00 0.61 0.00 0.00 0.00 174.94 175.39 1kjg n GLY 73 N 5.25 2.25 3.72 6.18 0.00 -0.88 -4.80 105.19 116.91 1kjg n GLY 73 Ca -0.07 -0.81 -0.41 0.00 0.00 0.00 0.00 46.02 44.73 1kjg n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1kjg s THR 74 N -2.80 4.38 -0.10 2.61 2.01 -1.26 -0.51 115.64 119.97 1kjg s THR 74 Ca 0.00 1.85 0.01 0.00 0.31 0.00 0.00 61.69 63.87 1kjg s THR 74 Cb 0.00 -4.18 0.02 0.00 0.01 0.00 0.00 72.50 68.34 1kjg s THR 74 CO 0.00 0.22 -0.13 -0.69 -0.69 0.00 0.00 174.62 173.33 1kjg s VAL 75 N 0.44 1.33 -0.13 3.82 1.01 -0.13 -4.50 120.40 122.23 1kjg s VAL 75 Ca 0.51 -0.53 -0.09 0.00 0.00 0.00 0.00 61.98 61.87 1kjg s VAL 75 Cb -0.25 -1.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.85 1kjg s VAL 75 CO 0.30 0.41 0.17 -0.76 0.00 0.00 0.00 175.10 175.23 1kjg s LEU 76 N 1.09 4.34 -0.10 3.92 1.43 0.28 -1.39 118.68 128.26 1kjg s LEU 76 Ca -0.05 0.46 0.03 0.00 -1.03 0.00 0.00 54.13 53.54 1kjg s LEU 76 Cb -0.14 -2.15 0.01 0.00 0.03 0.00 0.00 46.19 43.93 1kjg s LEU 76 CO -0.02 0.32 -0.21 -0.69 0.23 0.00 0.00 176.35 175.99 1kjg s VAL 77 N -0.59 1.82 0.00 -1.59 1.01 0.67 0.19 120.40 121.92 1kjg s VAL 77 Ca 0.14 -0.87 0.00 0.00 0.00 0.00 0.00 61.98 61.25 1kjg s VAL 77 Cb -0.12 -1.60 0.00 0.00 0.00 0.00 0.00 36.38 34.66 1kjg s VAL 77 CO 0.03 0.51 0.00 0.61 0.00 0.00 0.00 175.10 176.25 1kjg n GLY 78 N 3.72 0.70 2.32 4.51 0.00 -0.63 0.21 105.19 116.03 1kjg n GLY 78 Ca -0.20 -0.81 -0.22 0.00 0.00 0.00 0.00 46.02 44.79 1kjg n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1kjg n PRO 79 N 0.00 2.34 -3.01 1.61 -0.04 -1.26 -2.31 135.00 132.34 1kjg n PRO 79 Ca 0.00 -1.40 -0.36 0.00 -0.04 0.00 0.00 63.50 61.70 1kjg n PRO 79 Cb 0.00 -2.32 -0.06 0.00 -0.04 0.00 0.00 33.50 31.07 1kjg n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1kjg s THR 80 N 2.25 4.47 0.50 0.52 -1.32 -1.26 -4.96 115.64 115.84 1kjg s THR 80 Ca 0.54 1.42 0.34 0.00 -1.21 0.00 0.00 61.69 62.78 1kjg s THR 80 Cb 0.18 -3.89 0.37 0.00 -1.51 0.00 0.00 72.50 67.66 1kjg s THR 80 CO -0.03 0.17 2.20 1.55 -2.21 0.00 0.00 174.62 176.30 1kjg h PRO 81 N 3.29 0.00 -2.87 7.08 0.13 -1.98 -3.44 132.00 134.21 1kjg h PRO 81 Ca -0.48 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 64.60 1kjg h PRO 81 Cb 1.19 0.00 -0.15 0.00 0.13 0.00 0.00 31.00 32.17 1kjg h PRO 81 CO 0.65 0.04 0.06 0.54 -0.23 0.00 0.00 178.00 179.06 1kjg s VAL 82 N -4.21 0.03 0.05 1.56 0.11 -1.26 -5.10 120.40 111.58 1kjg s VAL 82 Ca -0.03 -0.24 -0.31 0.00 -2.93 0.00 0.00 61.98 58.47 1kjg s VAL 82 Cb 0.13 -1.01 -0.07 0.00 -1.53 0.00 0.00 36.38 33.91 1kjg s VAL 82 CO 0.52 -0.13 1.39 0.20 -3.33 0.00 0.00 175.10 173.75 1kjg s ASN 83 N -2.20 6.85 -0.10 3.54 0.01 -1.26 -4.71 114.94 117.07 1kjg s ASN 83 Ca -0.03 2.20 0.03 0.00 -0.71 0.00 0.00 52.86 54.35 1kjg s ASN 83 Cb -0.00 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.09 1kjg s ASN 83 CO -0.05 -0.68 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.03 1kjg s ILE 84 N 1.82 1.81 -0.31 0.60 1.01 0.45 -0.44 121.20 126.13 1kjg s ILE 84 Ca 0.64 -0.86 -0.11 0.00 0.00 0.00 0.00 60.65 60.32 1kjg s ILE 84 Cb -0.34 -1.59 -0.02 0.00 0.01 0.00 0.00 42.46 40.52 1kjg s ILE 84 CO 0.28 0.50 0.18 -0.63 0.00 0.00 0.00 174.94 175.28 1kjg s ILE 85 N 0.55 4.94 0.59 2.92 -1.09 -0.19 -1.56 121.20 127.37 1kjg s ILE 85 Ca -0.15 -0.21 0.04 0.00 -2.23 0.00 0.00 60.65 58.10 1kjg s ILE 85 Cb -0.17 -3.48 0.11 0.00 -1.58 0.00 0.00 42.46 37.34 1kjg s ILE 85 CO 0.05 0.10 0.81 0.61 -1.23 0.00 0.00 174.94 175.29 1kjg n GLY 86 N 5.03 1.27 0.35 6.18 0.00 -1.19 -1.42 105.19 115.42 1kjg n GLY 86 Ca -0.14 -2.11 0.16 0.00 0.00 0.00 0.00 46.02 43.92 1kjg n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1kjg h ARG 87 N 0.00 0.11 -0.36 1.61 3.08 -1.09 -1.48 114.38 116.25 1kjg h ARG 87 Ca -0.27 -0.01 0.05 0.00 0.07 0.00 0.00 59.98 59.82 1kjg h ARG 87 Cb 1.11 -0.03 -0.02 0.00 0.08 0.00 0.00 29.97 31.11 1kjg h ARG 87 CO 0.33 0.07 0.24 -2.95 -1.07 0.00 0.00 179.97 176.60 1kjg h ASN 88 N 0.11 0.25 0.00 7.04 -1.07 -1.74 -1.84 115.58 118.33 1kjg h ASN 88 Ca 0.21 -0.00 -0.31 0.00 0.07 0.00 0.00 56.30 56.27 1kjg h ASN 88 Cb 0.69 -0.06 -0.06 0.00 -2.07 0.00 0.00 38.32 36.82 1kjg h ASN 88 CO -0.02 0.17 -2.30 0.18 0.07 0.00 0.00 177.43 175.52 1kjg n LEU 89 N -4.48 0.00 -0.10 6.14 4.77 -0.80 -4.18 117.00 118.35 1kjg n LEU 89 Ca 0.04 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 56.02 1kjg n LEU 89 Cb 0.22 0.42 0.29 0.00 -2.33 0.00 0.00 43.42 42.02 1kjg n LEU 89 CO 0.35 0.42 1.10 -0.07 -1.33 0.00 0.00 177.39 177.85 1kjg h LEU 90 N 0.00 0.67 -0.97 2.23 3.38 -1.03 -1.04 115.31 118.55 1kjg h LEU 90 Ca -0.46 -0.06 -0.11 0.00 0.09 0.00 0.00 57.88 57.34 1kjg h LEU 90 Cb 2.04 -0.17 -0.01 0.00 0.09 0.00 0.00 40.66 42.61 1kjg h LEU 90 CO 0.02 0.57 -0.47 0.71 0.09 0.00 0.00 178.44 179.37 1kjg h THR 91 N 0.75 1.34 -0.08 0.22 1.35 -1.54 -1.21 112.91 113.73 1kjg h THR 91 Ca 0.19 -1.63 -0.08 0.00 -0.55 0.00 0.00 66.41 64.33 1kjg h THR 91 Cb 0.08 1.82 -0.01 0.00 -1.73 0.00 0.00 68.15 68.31 1kjg h THR 91 CO -0.03 0.48 -0.31 1.56 -0.25 0.00 0.00 175.52 176.97 1kjg h GLN 92 N 0.09 0.15 -0.60 4.72 4.20 -1.36 -2.50 115.11 119.82 1kjg h GLN 92 Ca 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 58.65 58.66 1kjg h GLN 92 Cb 0.86 -0.01 0.00 0.00 0.30 0.00 0.00 27.48 28.63 1kjg h GLN 92 CO 0.07 0.45 0.00 0.44 -0.67 0.00 0.00 178.83 179.12 1kjg n ILE 93 N -4.13 0.99 -2.74 2.54 -5.35 -1.05 -4.94 119.36 104.68 1kjg n ILE 93 Ca -0.01 -0.83 -0.15 0.00 -0.27 0.00 0.00 62.75 61.49 1kjg n ILE 93 Cb 0.39 0.28 0.02 0.00 -1.74 0.00 0.00 39.64 38.59 1kjg n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1kjg n GLY 94 N 1.29 -0.14 3.76 3.28 0.00 -0.94 -5.00 105.19 107.43 1kjg n GLY 94 Ca 0.20 -0.17 -0.39 0.00 0.00 0.00 0.00 46.02 45.65 1kjg n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kjg s THR 96 N -1.26 0.15 -0.14 0.00 -4.23 -1.26 -4.73 115.64 104.18 1kjg s THR 96 Ca 0.42 -1.79 -0.07 0.00 -1.18 0.00 0.00 61.69 59.08 1kjg s THR 96 Cb -0.24 -1.77 -0.04 0.00 1.34 0.00 0.00 72.50 71.78 1kjg s THR 96 CO 0.30 -0.69 0.10 -0.76 -0.54 0.00 0.00 174.62 173.03 1kjg s LEU 97 N -2.98 4.11 0.00 4.79 1.43 -1.26 -5.10 118.68 119.67 1kjg s LEU 97 Ca 0.15 0.30 0.01 0.00 -1.03 0.00 0.00 54.13 53.56 1kjg s LEU 97 Cb 0.07 -2.01 -0.01 0.00 0.03 0.00 0.00 46.19 44.28 1kjg s LEU 97 CO -0.04 0.32 -0.05 0.20 0.23 0.00 0.00 176.35 177.01 1kjg s ASN 98 N -0.48 0.54 0.00 2.29 -0.87 -1.26 -5.29 114.94 109.86 1kjg s ASN 98 Ca 0.11 -0.16 0.00 0.00 -1.57 0.00 0.00 52.86 51.24 1kjg s ASN 98 Cb -0.12 -0.04 0.00 0.00 -0.02 0.00 0.00 41.25 41.07 1kjg s ASN 98 CO 0.02 0.00 0.00 2.22 -2.57 0.00 0.00 177.10 176.77