#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 3.09 -0.18 0.54 0.74 -1.26 -5.11 119.66 117.48 1kjg s GLN 2 Ca 0.00 -0.82 -0.02 0.00 0.05 0.00 0.00 55.36 54.58 1kjg s GLN 2 Cb 0.00 -2.51 -0.01 0.00 1.10 0.00 0.00 33.01 31.59 1kjg s GLN 2 CO 0.00 -0.01 -0.09 0.42 -0.55 0.00 0.00 175.29 175.06 1kjg s ILE 3 N 0.83 3.09 0.64 -2.34 1.01 -1.26 -5.11 121.20 118.06 1kjg s ILE 3 Ca -0.06 -0.61 -0.09 0.00 0.00 0.00 0.00 60.65 59.89 1kjg s ILE 3 Cb -0.15 -2.36 -0.00 0.00 0.01 0.00 0.00 42.46 39.96 1kjg s ILE 3 CO -0.02 0.48 1.00 0.42 0.00 0.00 0.00 174.94 176.82 1kjg s THR 4 N 1.04 3.88 -0.28 2.92 -4.23 -1.26 -5.01 115.64 112.71 1kjg s THR 4 Ca -0.00 0.39 0.11 0.00 -1.18 0.00 0.00 61.69 61.00 1kjg s THR 4 Cb -0.15 -3.58 0.55 0.00 1.34 0.00 0.00 72.50 70.67 1kjg s THR 4 CO -0.01 -0.69 1.53 0.18 -0.54 0.00 0.00 174.62 175.08 1kjg n LEU 5 N -2.77 4.48 0.09 4.79 4.77 -1.26 -4.58 117.00 122.52 1kjg n LEU 5 Ca 0.05 -3.49 0.01 0.00 -0.03 0.00 0.00 56.01 52.55 1kjg n LEU 5 Cb 0.57 -0.64 0.33 0.00 -2.33 0.00 0.00 43.42 41.35 1kjg n LEU 5 CO 0.56 1.03 0.84 -0.50 -1.33 0.00 0.00 177.39 177.99 1kjg h TRP 6 N 1.37 0.32 -2.75 -1.77 4.06 -2.06 -3.44 115.95 111.67 1kjg h TRP 6 Ca 0.20 -0.05 -0.49 0.00 2.06 0.00 0.00 58.89 60.62 1kjg h TRP 6 Cb 1.77 -0.09 -0.14 0.00 -1.00 0.00 0.00 29.16 29.71 1kjg h TRP 6 CO 0.95 0.46 -0.60 -1.59 -3.56 0.00 0.00 178.44 174.10 1kjg s LYS 7 N -4.64 1.69 0.24 0.49 -2.85 -1.26 -5.10 119.74 108.29 1kjg s LYS 7 Ca -0.06 -1.94 -0.31 0.00 -1.00 0.00 0.00 55.97 52.66 1kjg s LYS 7 Cb 0.15 -0.90 -0.11 0.00 -2.06 0.00 0.00 37.83 34.91 1kjg s LYS 7 CO 0.75 -0.20 1.62 1.03 0.10 0.00 0.00 175.35 178.65 1kjg s ARG 8 N -3.88 4.15 -1.23 1.78 0.52 -1.26 -4.87 118.95 114.17 1kjg s ARG 8 Ca 0.36 2.52 -0.20 0.00 -0.52 0.00 0.00 55.73 57.89 1kjg s ARG 8 Cb 0.08 -3.07 -0.01 0.00 0.52 0.00 0.00 34.95 32.47 1kjg s ARG 8 CO 0.15 -0.65 1.86 -0.35 0.02 0.00 0.00 175.30 176.33 1kjg n PRO 9 N 3.13 2.41 -3.74 3.54 -0.04 -1.26 -4.94 135.00 134.09 1kjg n PRO 9 Ca 0.12 -2.82 -0.37 0.00 -0.04 0.00 0.00 63.50 60.39 1kjg n PRO 9 Cb 0.37 -3.56 -0.07 0.00 -0.04 0.00 0.00 33.50 30.21 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 6.85 4.34 0.19 1.53 1.43 -1.26 -0.57 118.68 131.19 1kjg s LEU 10 Ca 0.60 0.48 0.00 0.00 -1.03 0.00 0.00 54.13 54.19 1kjg s LEU 10 Cb 0.03 -2.19 -0.04 0.00 0.03 0.00 0.00 46.19 44.02 1kjg s LEU 10 CO 0.10 0.30 0.06 0.68 0.23 0.00 0.00 176.35 177.72 1kjg s VAL 11 N -0.48 0.38 0.03 -1.59 -7.23 0.71 -4.91 120.40 107.31 1kjg s VAL 11 Ca 0.15 -1.97 -0.20 0.00 -1.81 0.00 0.00 61.98 58.15 1kjg s VAL 11 Cb -0.13 -2.30 -0.06 0.00 0.56 0.00 0.00 36.38 34.46 1kjg s VAL 11 CO 0.04 -0.27 0.57 -0.89 -0.31 0.00 0.00 175.10 174.24 1kjg s THR 12 N -3.87 4.83 0.11 5.32 2.01 -1.26 -0.37 115.64 122.41 1kjg s THR 12 Ca 0.30 1.21 0.04 0.00 0.31 0.00 0.00 61.69 63.55 1kjg s THR 12 Cb 0.07 -3.90 -0.04 0.00 0.01 0.00 0.00 72.50 68.64 1kjg s THR 12 CO 0.07 0.49 -0.11 0.27 -0.69 0.00 0.00 174.62 174.66 1kjg s ILE 13 N -0.69 1.04 -0.13 1.82 -4.36 0.22 -2.50 121.20 116.60 1kjg s ILE 13 Ca 0.30 -1.75 0.03 0.00 -0.26 0.00 0.00 60.65 58.96 1kjg s ILE 13 Cb -0.19 -1.50 0.01 0.00 1.25 0.00 0.00 42.46 42.03 1kjg s ILE 13 CO 0.18 -0.59 -0.22 -0.60 0.24 0.00 0.00 174.94 173.95 1kjg s ARG 14 N -3.01 2.94 -0.14 0.37 3.52 0.45 -0.66 118.95 122.42 1kjg s ARG 14 Ca 0.09 -0.83 -0.11 0.00 -0.13 0.00 0.00 55.73 54.74 1kjg s ARG 14 Cb -0.02 -2.34 0.04 0.00 -1.56 0.00 0.00 34.95 31.07 1kjg s ARG 14 CO 0.00 0.03 0.37 -1.50 -0.81 0.00 0.00 175.30 173.39 1kjg s ILE 15 N 0.71 -0.01 -1.36 4.11 2.07 -0.29 -1.36 121.20 125.08 1kjg s ILE 15 Ca -0.10 0.03 -0.04 0.00 -1.41 0.00 0.00 60.65 59.13 1kjg s ILE 15 Cb -0.16 -0.52 0.03 0.00 0.13 0.00 0.00 42.46 41.93 1kjg s ILE 15 CO 0.01 0.01 0.34 0.61 -1.91 0.00 0.00 174.94 174.01 1kjg n GLY 16 N 3.27 -0.50 3.68 1.50 0.00 -1.26 -0.95 105.19 110.93 1kjg n GLY 16 Ca -0.16 0.07 0.00 0.00 0.00 0.00 0.00 46.02 45.93 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 -1.17 3.00 3.87 -0.02 0.00 -1.26 -5.00 105.19 104.61 1kjg n GLY 17 Ca -0.10 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.04 3.81 -0.18 1.61 -0.21 -0.12 -5.08 119.66 119.44 1kjg s GLN 18 Ca 0.00 0.26 -0.09 0.00 0.02 0.00 0.00 55.36 55.55 1kjg s GLN 18 Cb 0.00 -2.73 -0.05 0.00 1.00 0.00 0.00 33.01 31.23 1kjg s GLN 18 CO 0.00 0.37 0.11 -0.51 -2.12 0.00 0.00 175.29 173.15 1kjg s LEU 19 N -2.61 4.14 0.15 2.90 1.43 -1.26 -1.13 118.68 122.29 1kjg s LEU 19 Ca 0.44 0.23 0.00 0.00 -1.03 0.00 0.00 54.13 53.78 1kjg s LEU 19 Cb -0.12 -2.06 -0.04 0.00 0.03 0.00 0.00 46.19 44.00 1kjg s LEU 19 CO 0.21 0.21 0.02 -0.54 0.23 0.00 0.00 176.35 176.49 1kjg s LYS 20 N 0.15 1.00 -0.20 1.70 1.02 0.17 -4.97 119.74 118.61 1kjg s LYS 20 Ca 0.08 -1.48 -0.12 0.00 0.02 0.00 0.00 55.97 54.48 1kjg s LYS 20 Cb -0.11 -0.02 -0.05 0.00 -0.52 0.00 0.00 37.83 37.12 1kjg s LYS 20 CO -0.01 -0.18 0.21 -2.00 -0.92 0.00 0.00 175.35 172.45 1kjg s GLU 21 N -3.97 4.16 0.06 1.68 2.56 -1.26 -0.61 118.70 121.32 1kjg s GLU 21 Ca 0.23 -0.11 0.03 0.00 0.00 0.00 0.00 54.97 55.12 1kjg s GLU 21 Cb 0.07 -3.48 -0.03 0.00 2.00 0.00 0.00 34.13 32.69 1kjg s GLU 21 CO 0.02 0.16 -0.09 0.00 -0.56 0.00 0.00 175.26 174.80 1kjg s ALA 22 N 0.75 0.79 -0.18 6.30 0.00 0.50 -4.36 121.76 125.56 1kjg s ALA 22 Ca 0.11 -0.95 -0.18 0.00 0.00 0.00 0.00 51.96 50.94 1kjg s ALA 22 Cb -0.13 0.04 -0.04 0.00 0.00 0.00 0.00 23.12 23.00 1kjg s ALA 22 CO 0.03 -0.03 0.47 -1.17 0.00 0.00 0.00 175.76 175.06 1kjg s LEU 23 N -1.97 4.18 -0.48 0.00 2.96 0.23 -0.21 118.68 123.38 1kjg s LEU 23 Ca -0.03 0.66 -0.28 0.00 -0.22 0.00 0.00 54.13 54.25 1kjg s LEU 23 Cb -0.06 -2.65 0.01 0.00 0.50 0.00 0.00 46.19 43.99 1kjg s LEU 23 CO -0.00 -0.11 1.38 -0.76 -1.32 0.00 0.00 176.35 175.53 1kjg s LEU 24 N 1.33 3.52 -0.40 -0.68 1.02 0.27 -0.54 118.68 123.21 1kjg s LEU 24 Ca 0.23 0.57 0.02 0.00 0.02 0.00 0.00 54.13 54.97 1kjg s LEU 24 Cb -0.15 -3.36 0.11 0.00 0.02 0.00 0.00 46.19 42.81 1kjg s LEU 24 CO 0.09 -1.52 0.14 0.21 0.02 0.00 0.00 176.35 175.29 1kjg s ASN 25 N 3.95 4.83 0.02 2.29 3.84 -0.25 -4.79 114.94 124.83 1kjg s ASN 25 Ca 0.56 -2.30 0.16 0.00 0.21 0.00 0.00 52.86 51.49 1kjg s ASN 25 Cb -0.12 -1.69 0.67 0.00 -0.55 0.00 0.00 41.25 39.57 1kjg s ASN 25 CO 0.30 -0.39 1.50 0.35 -2.79 0.00 0.00 177.10 176.06 1kjg n THR 26 N 4.11 0.95 0.05 -5.21 -2.24 -1.26 -2.24 114.28 108.44 1kjg n THR 26 Ca 0.03 0.24 0.09 0.00 -2.27 0.00 0.00 64.05 62.14 1kjg n THR 26 Cb 0.40 -1.00 0.27 0.00 -2.10 0.00 0.00 70.33 67.90 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 0.05 1.87 3.14 3.38 0.00 -1.26 -4.85 105.19 107.52 1kjg n GLY 27 Ca 0.03 -0.65 -0.31 0.00 0.00 0.00 0.00 46.02 45.10 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 -1.36 2.04 0.18 4.61 0.00 -0.95 -5.01 121.76 121.27 1kjg s ALA 28 Ca 0.40 -0.94 -0.06 0.00 0.00 0.00 0.00 51.96 51.36 1kjg s ALA 28 Cb 0.22 -0.90 0.09 0.00 0.00 0.00 0.00 23.12 22.54 1kjg s ALA 28 CO 0.25 0.02 1.53 -0.44 0.00 0.00 0.00 175.76 177.12 1kjg h ASP 29 N 7.23 0.77 -1.91 0.00 3.32 -1.88 -0.10 116.42 123.85 1kjg h ASP 29 Ca -0.30 -0.36 -0.59 0.00 0.02 0.00 0.00 57.03 55.81 1kjg h ASP 29 Cb 1.19 -0.22 -0.11 0.00 0.22 0.00 0.00 39.33 40.42 1kjg h ASP 29 CO 0.52 1.09 -0.62 -1.81 -1.72 0.00 0.00 179.24 176.70 1kjg s ASP 30 N -6.86 4.15 -0.20 6.45 1.01 -1.26 -2.92 116.67 117.03 1kjg s ASP 30 Ca -0.09 -1.02 -0.16 0.00 0.71 0.00 0.00 52.55 51.99 1kjg s ASP 30 Cb 0.12 -0.51 -0.04 0.00 1.01 0.00 0.00 42.92 43.49 1kjg s ASP 30 CO 0.85 -0.25 0.40 -0.89 0.21 0.00 0.00 175.17 175.49 1kjg s THR 31 N -2.53 5.20 -0.14 -1.27 2.01 -1.26 -3.42 115.64 114.22 1kjg s THR 31 Ca 0.35 0.71 0.01 0.00 0.31 0.00 0.00 61.69 63.06 1kjg s THR 31 Cb 0.00 -3.73 0.02 0.00 0.01 0.00 0.00 72.50 68.80 1kjg s THR 31 CO 0.19 0.25 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.54 1kjg s VAL 32 N 1.32 1.53 0.13 3.82 1.01 -0.35 -0.74 120.40 127.12 1kjg s VAL 32 Ca 0.19 -0.62 0.06 0.00 0.00 0.00 0.00 61.98 61.61 1kjg s VAL 32 Cb -0.15 -1.43 -0.04 0.00 0.00 0.00 0.00 36.38 34.76 1kjg s VAL 32 CO 0.08 0.45 0.03 -0.76 0.00 0.00 0.00 175.10 174.90 1kjg s LEU 33 N 1.37 3.49 0.82 3.92 1.43 0.14 -0.46 118.68 129.38 1kjg s LEU 33 Ca 0.02 -0.24 -0.13 0.00 -1.03 0.00 0.00 54.13 52.75 1kjg s LEU 33 Cb -0.13 -2.17 0.09 0.00 0.03 0.00 0.00 46.19 44.01 1kjg s LEU 33 CO -0.08 0.13 1.20 -0.62 0.23 0.00 0.00 176.35 177.21 1kjg n GLU 34 N 0.17 0.15 -1.63 1.70 1.02 -1.26 -1.94 120.64 118.84 1kjg n GLU 34 Ca -0.10 0.13 -0.54 0.00 -0.02 0.00 0.00 57.16 56.63 1kjg n GLU 34 Cb 0.53 -2.44 -0.06 0.00 -0.02 0.00 0.00 31.44 29.45 1kjg n GLU 34 CO 0.00 0.00 0.00 -1.91 1.18 0.00 0.00 177.13 176.40 1kjg n GLU 35 N -3.35 1.16 -3.63 3.49 4.07 -0.93 -4.54 120.64 116.91 1kjg n GLU 35 Ca 0.14 0.42 -0.16 0.00 -0.06 0.00 0.00 57.16 57.50 1kjg n GLU 35 Cb 0.50 -2.08 -0.07 0.00 -0.06 0.00 0.00 31.44 29.73 1kjg n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1kjg s MET 36 N 1.54 0.86 -1.33 5.31 0.23 -1.26 -5.02 119.30 119.62 1kjg s MET 36 Ca 0.89 0.27 -0.16 0.00 -1.03 0.00 0.00 55.69 55.67 1kjg s MET 36 Cb -0.99 0.40 0.08 0.00 -1.53 0.00 0.00 34.83 32.79 1kjg s MET 36 CO 0.53 -0.23 1.83 0.09 -2.03 0.00 0.00 175.02 175.22 1kjg n ASN 37 N 1.47 4.71 -4.75 -1.18 3.02 -1.26 -4.98 115.26 112.29 1kjg n ASN 37 Ca -0.18 -2.92 -0.40 0.00 -0.03 0.00 0.00 54.58 51.05 1kjg n ASN 37 Cb 0.56 -1.68 -0.05 0.00 -0.61 0.00 0.00 39.78 38.00 1kjg n ASN 37 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 1kjg s LEU 38 N 3.05 4.49 0.63 3.41 1.43 -1.26 -5.05 118.68 125.38 1kjg s LEU 38 Ca 0.50 1.51 -0.11 0.00 -1.03 0.00 0.00 54.13 55.00 1kjg s LEU 38 Cb 0.06 -3.26 -0.03 0.00 0.03 0.00 0.00 46.19 42.99 1kjg s LEU 38 CO 0.02 0.06 1.03 -2.16 0.23 0.00 0.00 176.35 175.53 1kjg s PRO 39 N -0.32 3.49 0.00 1.29 0.04 -1.26 -4.96 135.00 133.27 1kjg s PRO 39 Ca 0.38 0.79 0.00 0.00 0.04 0.00 0.00 61.00 62.21 1kjg s PRO 39 Cb -0.21 -2.07 0.00 0.00 0.04 0.00 0.00 34.50 32.26 1kjg s PRO 39 CO 0.24 -0.66 0.00 0.41 0.04 0.00 0.00 177.00 177.03 1kjg n GLY 40 N -2.58 2.50 3.83 0.56 0.00 -1.26 -5.04 105.19 103.19 1kjg n GLY 40 Ca 0.06 -2.09 -0.34 0.00 0.00 0.00 0.00 46.02 43.65 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 -2.20 4.19 0.14 1.61 3.01 -1.26 -5.07 119.74 120.15 1kjg s LYS 41 Ca 0.00 0.95 -0.06 0.00 -1.01 0.00 0.00 55.97 55.84 1kjg s LYS 41 Cb 0.00 -2.43 -0.02 0.00 -1.01 0.00 0.00 37.83 34.37 1kjg s LYS 41 CO 0.00 0.13 0.19 1.67 0.51 0.00 0.00 175.35 177.85 1kjg s TRP 42 N -1.96 0.50 0.10 3.18 1.48 -1.26 -4.64 118.94 116.35 1kjg s TRP 42 Ca 0.55 -0.89 0.09 0.00 -1.06 0.00 0.00 56.10 54.79 1kjg s TRP 42 Cb -0.11 -0.20 -0.04 0.00 -1.16 0.00 0.00 33.47 31.96 1kjg s TRP 42 CO 0.17 -0.62 -0.23 0.15 -4.06 0.00 0.00 176.95 172.36 1kjg s LYS 43 N -3.97 1.27 0.45 3.25 -0.14 -0.40 -4.88 119.74 115.32 1kjg s LYS 43 Ca 0.17 -1.20 -0.22 0.00 -1.36 0.00 0.00 55.97 53.37 1kjg s LYS 43 Cb 0.05 -1.60 -0.09 0.00 -1.68 0.00 0.00 37.83 34.52 1kjg s LYS 43 CO -0.02 0.38 1.05 -2.14 -0.76 0.00 0.00 175.35 173.86 1kjg s PRO 44 N -1.84 3.93 0.00 -1.68 0.02 -1.26 -0.38 135.00 133.79 1kjg s PRO 44 Ca 0.09 1.43 -0.24 0.00 0.02 0.00 0.00 61.00 62.30 1kjg s PRO 44 Cb -0.10 -2.27 0.05 0.00 0.02 0.00 0.00 34.50 32.21 1kjg s PRO 44 CO 0.04 -0.33 0.53 0.21 -0.33 0.00 0.00 177.00 177.12 1kjg s LYS 45 N -2.95 0.97 -0.11 5.54 2.20 -0.71 -4.86 119.74 119.83 1kjg s LYS 45 Ca 0.64 -0.06 0.02 0.00 -0.36 0.00 0.00 55.97 56.20 1kjg s LYS 45 Cb -0.19 0.45 -0.01 0.00 -1.51 0.00 0.00 37.83 36.57 1kjg s LYS 45 CO 0.23 -0.32 -0.17 -1.64 -0.36 0.00 0.00 175.35 173.09 1kjg s MET 46 N -1.82 3.15 0.01 4.03 -1.94 -1.26 -0.47 119.30 121.00 1kjg s MET 46 Ca -0.09 -0.75 0.07 0.00 -1.71 0.00 0.00 55.69 53.21 1kjg s MET 46 Cb -0.01 -2.49 -0.02 0.00 2.01 0.00 0.00 34.83 34.32 1kjg s MET 46 CO 0.03 0.26 -0.21 0.96 -0.01 0.00 0.00 175.02 176.05 1kjg s ILE 47 N 0.20 1.65 0.15 2.53 -4.36 -0.84 -4.96 121.20 115.57 1kjg s ILE 47 Ca -0.10 -1.01 0.03 0.00 -0.26 0.00 0.00 60.65 59.31 1kjg s ILE 47 Cb -0.16 -1.40 -0.04 0.00 1.25 0.00 0.00 42.46 42.12 1kjg s ILE 47 CO 0.06 0.37 0.24 -0.83 0.24 0.00 0.00 174.94 175.02 1kjg s GLY 48 N -0.75 1.74 0.00 6.27 0.00 -1.26 -1.77 107.32 111.55 1kjg s GLY 48 Ca 0.08 -1.06 0.00 0.00 0.00 0.00 0.00 44.72 43.74 1kjg s GLY 48 CO 0.00 -1.06 0.00 0.61 0.00 0.00 0.00 173.10 172.65 1kjg n GLY 49 N -0.43 4.34 0.43 0.20 0.00 0.67 -4.98 105.19 105.42 1kjg n GLY 49 Ca -0.07 -1.14 -0.16 0.00 0.00 0.00 0.00 46.02 44.65 1kjg n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1kjg h ILE 50 N 0.00 0.14 -0.41 -0.61 1.08 -2.03 -3.18 117.51 112.50 1kjg h ILE 50 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.47 1kjg h ILE 50 Cb 0.00 0.14 0.00 0.00 -3.07 0.00 0.00 36.82 33.89 1kjg h ILE 50 CO 0.00 0.00 0.00 0.61 -0.69 0.00 0.00 178.15 178.07 1kjg n GLY 51 N -1.49 1.73 0.00 5.37 0.00 -1.26 -5.04 105.19 104.50 1kjg n GLY 51 Ca -0.09 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.40 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 0.84 0.72 3.58 -0.02 0.00 -1.20 -5.10 105.19 104.00 1kjg n GLY 52 Ca 0.16 -1.91 -0.26 0.00 0.00 0.00 0.00 46.02 44.01 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 -2.24 2.62 0.08 1.61 0.40 -1.26 -0.24 117.98 118.96 1kjg s PHE 53 Ca 0.00 -0.23 0.03 0.00 -0.60 0.00 0.00 56.93 56.13 1kjg s PHE 53 Cb 0.00 -1.25 -0.03 0.00 0.51 0.00 0.00 43.02 42.24 1kjg s PHE 53 CO 0.00 0.54 -0.08 0.96 0.70 0.00 0.00 175.22 177.34 1kjg s ILE 54 N -1.85 0.73 0.01 0.64 -4.36 -0.73 -4.96 121.20 110.67 1kjg s ILE 54 Ca 0.26 -1.54 -0.18 0.00 -0.26 0.00 0.00 60.65 58.93 1kjg s ILE 54 Cb -0.08 -1.21 -0.06 0.00 1.25 0.00 0.00 42.46 42.36 1kjg s ILE 54 CO 0.16 -0.60 0.52 -1.59 0.24 0.00 0.00 174.94 173.68 1kjg s LYS 55 N -2.71 4.18 0.14 0.37 0.00 -1.26 -1.99 119.74 118.48 1kjg s LYS 55 Ca 0.02 0.62 -0.00 0.00 0.00 0.00 0.00 55.97 56.61 1kjg s LYS 55 Cb -0.03 -3.28 -0.04 0.00 0.00 0.00 0.00 37.83 34.48 1kjg s LYS 55 CO -0.01 0.53 0.04 0.14 0.00 0.00 0.00 175.35 176.04 1kjg s VAL 56 N -0.66 0.30 -0.18 1.79 -7.23 0.38 -4.56 120.40 110.24 1kjg s VAL 56 Ca 0.28 -1.93 -0.07 0.00 -1.81 0.00 0.00 61.98 58.45 1kjg s VAL 56 Cb -0.18 -2.07 -0.04 0.00 0.56 0.00 0.00 36.38 34.66 1kjg s VAL 56 CO 0.16 -0.47 0.05 -0.13 -0.31 0.00 0.00 175.10 174.40 1kjg s ARG 57 N -4.00 3.95 -0.24 4.82 0.52 0.49 -1.74 118.95 122.75 1kjg s ARG 57 Ca 0.24 -0.36 -0.10 0.00 -0.52 0.00 0.00 55.73 54.99 1kjg s ARG 57 Cb 0.07 -3.19 -0.05 0.00 0.52 0.00 0.00 34.95 32.31 1kjg s ARG 57 CO 0.02 0.27 0.15 -1.14 0.02 0.00 0.00 175.30 174.62 1kjg s GLN 58 N 0.37 4.00 -0.08 3.54 0.74 0.49 -0.58 119.66 128.15 1kjg s GLN 58 Ca 0.02 -0.31 0.04 0.00 0.05 0.00 0.00 55.36 55.16 1kjg s GLN 58 Cb -0.13 -3.51 -0.01 0.00 1.10 0.00 0.00 33.01 30.46 1kjg s GLN 58 CO 0.00 0.00 -0.20 0.71 -0.55 0.00 0.00 175.29 175.26 1kjg s TYR 59 N 1.20 2.60 0.19 1.67 1.51 -0.60 -1.28 117.35 122.63 1kjg s TYR 59 Ca 0.07 -0.61 0.05 0.00 -1.01 0.00 0.00 57.07 55.56 1kjg s TYR 59 Cb -0.14 -1.68 -0.04 0.00 -0.11 0.00 0.00 41.96 40.00 1kjg s TYR 59 CO 0.05 -0.15 0.23 -0.51 -1.11 0.00 0.00 175.55 174.07 1kjg s ASP 60 N -0.12 5.92 -1.23 2.29 1.01 -1.26 -1.28 116.67 122.01 1kjg s ASP 60 Ca -0.04 -0.02 -0.14 0.00 0.71 0.00 0.00 52.55 53.06 1kjg s ASP 60 Cb -0.14 -1.66 -0.00 0.00 1.01 0.00 0.00 42.92 42.13 1kjg s ASP 60 CO 0.04 0.02 0.68 0.00 0.21 0.00 0.00 175.17 176.12 1kjg n GLN 61 N -0.74 -1.99 -3.94 8.23 1.13 -1.08 -4.90 117.38 114.09 1kjg n GLN 61 Ca -0.08 0.44 -0.35 0.00 -1.94 0.00 0.00 57.00 55.06 1kjg n GLN 61 Cb 0.55 -4.23 -0.11 0.00 0.11 0.00 0.00 30.24 26.56 1kjg n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1kjg s ILE 62 N -3.62 4.56 0.12 5.09 -1.09 -0.02 -4.77 121.20 121.47 1kjg s ILE 62 Ca 0.32 -0.10 -0.31 0.00 -2.23 0.00 0.00 60.65 58.32 1kjg s ILE 62 Cb -0.12 -3.08 -0.07 0.00 -1.58 0.00 0.00 42.46 37.61 1kjg s ILE 62 CO 0.87 0.41 1.32 -2.84 -1.23 0.00 0.00 174.94 173.46 1kjg s PRO 63 N 0.88 4.37 -0.04 2.79 0.02 -1.26 -2.21 135.00 139.55 1kjg s PRO 63 Ca 0.03 1.98 0.01 0.00 0.02 0.00 0.00 61.00 63.04 1kjg s PRO 63 Cb -0.14 -3.27 0.02 0.00 0.02 0.00 0.00 34.50 31.14 1kjg s PRO 63 CO 0.03 -0.34 -0.03 0.08 -0.33 0.00 0.00 177.00 176.40 1kjg s VAL 64 N 0.89 0.42 -0.21 3.83 1.01 0.10 -4.48 120.40 121.97 1kjg s VAL 64 Ca 0.61 -0.04 -0.07 0.00 0.00 0.00 0.00 61.98 62.49 1kjg s VAL 64 Cb -0.35 -0.48 -0.03 0.00 0.00 0.00 0.00 36.38 35.52 1kjg s VAL 64 CO 0.31 0.21 0.05 -0.70 0.00 0.00 0.00 175.10 174.98 1kjg s GLU 65 N 1.09 3.77 -0.29 2.72 2.12 -0.46 -0.75 118.70 126.89 1kjg s GLU 65 Ca -0.09 -0.44 0.01 0.00 0.36 0.00 0.00 54.97 54.81 1kjg s GLU 65 Cb -0.14 -3.23 0.06 0.00 0.26 0.00 0.00 34.13 31.08 1kjg s GLU 65 CO -0.01 0.03 -0.03 0.42 -0.54 0.00 0.00 175.26 175.13 1kjg s ILE 66 N 1.01 2.61 -1.36 -3.70 1.01 0.99 -0.41 121.20 121.36 1kjg s ILE 66 Ca 0.03 -1.62 -0.03 0.00 0.00 0.00 0.00 60.65 59.04 1kjg s ILE 66 Cb -0.14 -2.57 0.02 0.00 0.01 0.00 0.00 42.46 39.77 1kjg s ILE 66 CO 0.03 -0.16 0.76 0.00 0.00 0.00 0.00 174.94 175.57 1kjg n GLY 68 N -1.62 0.42 3.44 0.00 0.00 -1.26 -4.98 105.19 101.18 1kjg n GLY 68 Ca -0.23 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.01 3.10 0.14 1.61 4.02 0.27 -5.08 115.29 117.34 1kjg s HIS 69 Ca 0.00 -0.47 -0.29 0.00 1.02 0.00 0.00 55.06 55.32 1kjg s HIS 69 Cb 0.00 -2.25 -0.07 0.00 -1.02 0.00 0.00 32.58 29.24 1kjg s HIS 69 CO 0.00 -0.38 0.92 0.15 1.02 0.00 0.00 174.74 176.45 1kjg s LYS 70 N 1.61 4.71 0.21 1.40 1.02 -1.26 -0.01 119.74 127.42 1kjg s LYS 70 Ca 0.06 1.40 -0.06 0.00 0.02 0.00 0.00 55.97 57.39 1kjg s LYS 70 Cb -0.15 -3.34 -0.02 0.00 -0.52 0.00 0.00 37.83 33.79 1kjg s LYS 70 CO 0.04 0.32 0.28 0.00 -0.92 0.00 0.00 175.35 175.07 1kjg s ALA 71 N -0.37 0.48 -0.25 5.17 0.00 0.07 -4.85 121.76 122.01 1kjg s ALA 71 Ca 0.44 -1.28 -0.20 0.00 0.00 0.00 0.00 51.96 50.93 1kjg s ALA 71 Cb -0.24 1.18 0.07 0.00 0.00 0.00 0.00 23.12 24.13 1kjg s ALA 71 CO 0.29 -0.69 0.65 -1.50 0.00 0.00 0.00 175.76 174.51 1kjg s ILE 72 N -4.08 -0.00 -1.92 0.00 2.07 -1.26 -0.72 121.20 115.29 1kjg s ILE 72 Ca 0.29 0.01 0.00 0.00 -1.41 0.00 0.00 60.65 59.54 1kjg s ILE 72 Cb 0.04 -0.92 0.00 0.00 0.13 0.00 0.00 42.46 41.71 1kjg s ILE 72 CO 0.09 0.00 0.00 0.61 -1.91 0.00 0.00 174.94 173.73 1kjg n GLY 73 N 3.36 -0.57 3.73 1.50 0.00 -0.94 -4.87 105.19 107.40 1kjg n GLY 73 Ca -0.17 -0.72 -0.41 0.00 0.00 0.00 0.00 46.02 44.72 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 -3.22 4.38 -0.06 2.61 2.01 -1.26 -0.84 115.64 119.26 1kjg s THR 74 Ca 0.00 1.93 0.03 0.00 0.31 0.00 0.00 61.69 63.96 1kjg s THR 74 Cb 0.00 -4.24 0.01 0.00 0.01 0.00 0.00 72.50 68.29 1kjg s THR 74 CO 0.00 0.28 -0.12 -0.69 -0.69 0.00 0.00 174.62 173.39 1kjg s VAL 75 N 0.15 1.12 -0.11 3.82 1.01 -0.41 -4.47 120.40 121.51 1kjg s VAL 75 Ca 0.49 -0.49 -0.04 0.00 0.00 0.00 0.00 61.98 61.94 1kjg s VAL 75 Cb -0.25 -1.01 -0.04 0.00 0.00 0.00 0.00 36.38 35.08 1kjg s VAL 75 CO 0.31 0.35 0.06 -0.76 0.00 0.00 0.00 175.10 175.06 1kjg s LEU 76 N 0.54 3.93 -0.09 3.92 1.43 0.09 -1.56 118.68 126.93 1kjg s LEU 76 Ca -0.12 0.27 0.04 0.00 -1.03 0.00 0.00 54.13 53.28 1kjg s LEU 76 Cb -0.14 -1.93 0.00 0.00 0.03 0.00 0.00 46.19 44.14 1kjg s LEU 76 CO 0.03 0.37 -0.21 -0.69 0.23 0.00 0.00 176.35 176.08 1kjg s VAL 77 N -0.81 1.85 0.02 -1.59 1.01 0.26 0.28 120.40 121.42 1kjg s VAL 77 Ca 0.13 -0.89 -0.09 0.00 0.00 0.00 0.00 61.98 61.12 1kjg s VAL 77 Cb -0.12 -1.61 0.03 0.00 0.00 0.00 0.00 36.38 34.68 1kjg s VAL 77 CO 0.03 0.51 0.43 0.61 0.00 0.00 0.00 175.10 176.68 1kjg n GLY 78 N 3.61 0.71 2.91 4.51 0.00 -0.82 -0.37 105.19 115.73 1kjg n GLY 78 Ca -0.20 -0.95 -0.41 0.00 0.00 0.00 0.00 46.02 44.46 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 -0.31 2.10 -4.11 1.61 -0.04 -1.26 -2.19 135.00 130.79 1kjg n PRO 79 Ca 0.01 -2.10 -0.33 0.00 -0.04 0.00 0.00 63.50 61.04 1kjg n PRO 79 Cb 0.21 -3.02 -0.07 0.00 -0.04 0.00 0.00 33.50 30.59 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 4.16 4.70 -0.41 0.52 -1.32 -1.26 -5.01 115.64 117.01 1kjg s THR 80 Ca 0.53 -0.41 0.26 0.00 -1.21 0.00 0.00 61.69 60.86 1kjg s THR 80 Cb 0.14 -3.14 0.31 0.00 -1.51 0.00 0.00 72.50 68.29 1kjg s THR 80 CO 0.03 0.36 1.77 1.55 -2.21 0.00 0.00 174.62 176.12 1kjg h PRO 81 N 4.13 0.00 -3.47 7.08 0.13 -1.98 -3.42 132.00 134.47 1kjg h PRO 81 Ca -0.49 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 64.50 1kjg h PRO 81 Cb 1.18 0.00 -0.20 0.00 0.13 0.00 0.00 31.00 32.11 1kjg h PRO 81 CO 0.62 0.00 -0.46 0.08 -0.23 0.00 0.00 178.00 178.01 1kjg s VAL 82 N -3.32 0.08 0.09 1.56 1.01 -1.26 -5.06 120.40 113.50 1kjg s VAL 82 Ca 0.06 -0.70 -0.30 0.00 0.00 0.00 0.00 61.98 61.04 1kjg s VAL 82 Cb 0.09 -0.51 -0.06 0.00 0.00 0.00 0.00 36.38 35.91 1kjg s VAL 82 CO 0.52 -0.38 1.14 0.20 0.00 0.00 0.00 175.10 176.58 1kjg s ASN 83 N -1.46 7.18 -0.12 3.32 0.01 -1.26 -4.61 114.94 118.00 1kjg s ASN 83 Ca -0.14 1.99 0.03 0.00 -0.71 0.00 0.00 52.86 54.03 1kjg s ASN 83 Cb -0.07 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.02 1kjg s ASN 83 CO 0.01 -0.36 -0.20 -0.63 -1.51 0.00 0.00 177.10 174.42 1kjg s ILE 84 N 0.64 1.82 -0.36 0.60 1.01 0.39 -0.60 121.20 124.70 1kjg s ILE 84 Ca 0.55 -0.85 -0.12 0.00 0.00 0.00 0.00 60.65 60.23 1kjg s ILE 84 Cb -0.28 -1.62 0.01 0.00 0.01 0.00 0.00 42.46 40.58 1kjg s ILE 84 CO 0.31 0.50 0.22 -0.63 0.00 0.00 0.00 174.94 175.34 1kjg s ILE 85 N 0.76 4.86 0.68 2.92 -1.09 0.30 -1.21 121.20 128.41 1kjg s ILE 85 Ca -0.10 -0.58 -0.01 0.00 -2.23 0.00 0.00 60.65 57.73 1kjg s ILE 85 Cb -0.16 -3.61 0.14 0.00 -1.58 0.00 0.00 42.46 37.25 1kjg s ILE 85 CO 0.01 -0.13 0.93 0.61 -1.23 0.00 0.00 174.94 175.13 1kjg n GLY 86 N 5.05 0.52 0.30 6.18 0.00 -1.22 -1.09 105.19 114.94 1kjg n GLY 86 Ca -0.12 -2.00 0.13 0.00 0.00 0.00 0.00 46.02 44.02 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 0.00 -0.36 1.61 3.08 -1.06 -2.03 114.38 115.62 1kjg h ARG 87 Ca -0.31 0.00 0.05 0.00 0.07 0.00 0.00 59.98 59.80 1kjg h ARG 87 Cb 1.11 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 31.14 1kjg h ARG 87 CO 0.32 0.00 0.25 -2.95 -1.07 0.00 0.00 179.97 176.52 1kjg h ASN 88 N 0.00 0.24 0.04 7.04 -1.07 -1.80 -2.14 115.58 117.89 1kjg h ASN 88 Ca 0.08 -0.00 -0.37 0.00 0.07 0.00 0.00 56.30 56.08 1kjg h ASN 88 Cb 0.32 -0.05 -0.07 0.00 -2.07 0.00 0.00 38.32 36.46 1kjg h ASN 88 CO -0.00 0.16 -2.35 0.18 0.07 0.00 0.00 177.43 175.49 1kjg n LEU 89 N -4.48 0.82 -0.31 6.14 4.77 -0.91 -4.31 117.00 118.71 1kjg n LEU 89 Ca 0.04 0.01 -0.00 0.00 -0.03 0.00 0.00 56.01 56.03 1kjg n LEU 89 Cb 0.24 0.11 0.17 0.00 -2.33 0.00 0.00 43.42 41.61 1kjg n LEU 89 CO 0.35 0.60 1.27 -0.07 -1.33 0.00 0.00 177.39 178.21 1kjg h LEU 90 N 0.00 1.02 -1.32 2.23 3.38 -1.15 -1.36 115.31 118.12 1kjg h LEU 90 Ca -0.53 -0.02 -0.06 0.00 0.09 0.00 0.00 57.88 57.35 1kjg h LEU 90 Cb 2.15 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 42.64 1kjg h LEU 90 CO 0.01 0.73 -0.20 0.71 0.09 0.00 0.00 178.44 179.77 1kjg h THR 91 N 1.20 1.21 0.00 0.22 1.35 -1.61 -2.23 112.91 113.06 1kjg h THR 91 Ca 0.34 -0.95 -0.06 0.00 -0.55 0.00 0.00 66.41 65.20 1kjg h THR 91 Cb -0.09 1.35 -0.01 0.00 -1.73 0.00 0.00 68.15 67.66 1kjg h THR 91 CO -0.08 0.29 -0.26 1.56 -0.25 0.00 0.00 175.52 176.77 1kjg h GLN 92 N 0.19 0.00 -0.61 4.72 4.20 -1.44 -2.82 115.11 119.35 1kjg h GLN 92 Ca 0.03 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.74 1kjg h GLN 92 Cb 0.48 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.26 1kjg h GLN 92 CO 0.03 0.26 0.00 0.44 -0.67 0.00 0.00 178.83 178.89 1kjg n ILE 93 N -3.79 1.99 -2.11 2.54 -5.35 -1.04 -4.94 119.36 106.67 1kjg n ILE 93 Ca -0.01 -1.27 -0.14 0.00 -0.27 0.00 0.00 62.75 61.06 1kjg n ILE 93 Cb 0.36 0.05 -0.02 0.00 -1.74 0.00 0.00 39.64 38.30 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 0.94 0.09 3.74 3.28 0.00 -1.07 -4.99 105.19 107.19 1kjg n GLY 94 Ca 0.26 -0.33 -0.41 0.00 0.00 0.00 0.00 46.02 45.54 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 -0.30 0.56 -0.16 0.00 -4.23 -1.26 -4.72 115.64 105.53 1kjg s THR 96 Ca 0.48 -1.94 -0.07 0.00 -1.18 0.00 0.00 61.69 58.99 1kjg s THR 96 Cb -0.28 -1.88 -0.04 0.00 1.34 0.00 0.00 72.50 71.65 1kjg s THR 96 CO 0.34 -0.68 0.07 -0.76 -0.54 0.00 0.00 174.62 173.04 1kjg s LEU 97 N -3.08 3.87 -0.02 4.79 1.43 -1.26 -5.10 118.68 119.31 1kjg s LEU 97 Ca 0.17 0.15 0.02 0.00 -1.03 0.00 0.00 54.13 53.44 1kjg s LEU 97 Cb 0.06 -1.96 0.01 0.00 0.03 0.00 0.00 46.19 44.33 1kjg s LEU 97 CO -0.01 0.24 -0.06 0.20 0.23 0.00 0.00 176.35 176.94 1kjg s ASN 98 N -0.01 0.89 0.00 2.29 0.01 -1.26 -5.30 114.94 111.56 1kjg s ASN 98 Ca 0.06 -0.13 0.00 0.00 -0.71 0.00 0.00 52.86 52.08 1kjg s ASN 98 Cb -0.12 -0.25 0.00 0.00 0.41 0.00 0.00 41.25 41.29 1kjg s ASN 98 CO 0.01 0.03 0.00 2.22 -1.51 0.00 0.00 177.10 177.85