#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1bdl s GLN 2 N 0.00 0.67 -0.07 0.54 -0.21 -1.26 -5.12 119.66 114.21 1bdl s GLN 2 Ca 0.00 -0.09 -0.01 0.00 0.02 0.00 0.00 55.36 55.28 1bdl s GLN 2 Cb 0.00 -0.71 0.03 0.00 1.00 0.00 0.00 33.01 33.33 1bdl s GLN 2 CO 0.00 -0.06 -0.01 -1.50 -2.12 0.00 0.00 175.29 171.61 1bdl s ILE 3 N 0.77 0.41 0.00 1.08 1.10 -1.26 -5.06 121.20 118.24 1bdl s ILE 3 Ca -0.10 0.08 0.00 0.00 -0.51 0.00 0.00 60.65 60.12 1bdl s ILE 3 Cb -0.13 -0.55 0.00 0.00 0.15 0.00 0.00 42.46 41.93 1bdl s ILE 3 CO -0.00 0.26 0.00 0.41 -2.11 0.00 0.00 174.94 173.50 1bdl n THR 4 N 4.99 0.00 0.09 4.00 -1.04 -1.26 -5.05 114.28 116.01 1bdl n THR 4 Ca -0.10 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.91 1bdl n THR 4 Cb 0.50 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.01 1bdl n THR 4 CO 0.00 0.00 0.00 0.18 -0.64 0.00 0.00 175.07 174.61 1bdl n LEU 5 N 0.00 0.59 0.03 -4.42 4.77 -1.26 -3.48 117.00 113.23 1bdl n LEU 5 Ca 0.00 -0.28 0.11 0.00 -0.03 0.00 0.00 56.01 55.81 1bdl n LEU 5 Cb 0.00 -0.11 -0.04 0.00 -2.33 0.00 0.00 43.42 40.94 1bdl n LEU 5 CO 0.00 0.10 -0.20 0.79 -1.33 0.00 0.00 177.39 176.76 1bdl n TRP 6 N 1.22 0.32 -4.32 -1.77 7.02 -1.26 -4.84 117.44 113.80 1bdl n TRP 6 Ca 0.00 0.09 -0.28 0.00 -1.02 0.00 0.00 57.50 56.29 1bdl n TRP 6 Cb 0.08 -0.53 -0.11 0.00 -2.42 0.00 0.00 31.31 28.33 1bdl n TRP 6 CO 0.00 0.00 0.00 -0.65 -2.02 0.00 0.00 177.69 175.02 1bdl s GLN 7 N -3.30 1.81 0.15 -0.99 -0.21 -1.23 -5.10 119.66 110.80 1bdl s GLN 7 Ca 0.00 -1.28 -0.31 0.00 0.02 0.00 0.00 55.36 53.80 1bdl s GLN 7 Cb 0.13 -2.07 -0.08 0.00 1.00 0.00 0.00 33.01 31.99 1bdl s GLN 7 CO 0.83 0.45 1.33 0.50 -2.12 0.00 0.00 175.29 176.28 1bdl s ARG 8 N -2.46 4.37 -1.18 2.91 3.52 -1.26 -4.88 118.95 119.98 1bdl s ARG 8 Ca 0.21 2.04 -0.22 0.00 -0.13 0.00 0.00 55.73 57.62 1bdl s ARG 8 Cb -0.09 -3.23 -0.06 0.00 -1.56 0.00 0.00 34.95 30.00 1bdl s ARG 8 CO 0.12 -0.32 1.90 -1.25 -0.81 0.00 0.00 175.30 174.93 1bdl s PRO 9 N 0.46 2.71 -0.07 5.12 0.04 -1.26 -4.96 135.00 137.04 1bdl s PRO 9 Ca 0.60 -1.21 -0.06 0.00 0.04 0.00 0.00 61.00 60.37 1bdl s PRO 9 Cb -0.36 -5.27 -0.04 0.00 0.04 0.00 0.00 34.50 28.87 1bdl s PRO 9 CO 0.34 -3.69 0.17 -0.51 0.04 0.00 0.00 177.00 173.35 1bdl s LEU 10 N 9.99 4.39 0.13 -3.56 1.43 -1.26 -1.73 118.68 128.06 1bdl s LEU 10 Ca 0.66 0.46 0.04 0.00 -1.03 0.00 0.00 54.13 54.26 1bdl s LEU 10 Cb -0.01 -2.29 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1bdl s LEU 10 CO 0.11 0.35 -0.09 -0.69 0.23 0.00 0.00 176.35 176.26 1bdl s VAL 11 N -1.13 1.01 -0.02 -1.59 1.01 0.16 -4.98 120.40 114.86 1bdl s VAL 11 Ca 0.20 -1.99 -0.03 0.00 0.00 0.00 0.00 61.98 60.16 1bdl s VAL 11 Cb -0.12 -1.76 -0.04 0.00 0.00 0.00 0.00 36.38 34.46 1bdl s VAL 11 CO 0.09 -0.77 0.16 -0.89 0.00 0.00 0.00 175.10 173.69 1bdl s THR 12 N -3.33 5.30 0.13 3.92 2.01 -1.26 -0.63 115.64 121.77 1bdl s THR 12 Ca 0.14 -0.18 0.07 0.00 0.31 0.00 0.00 61.69 62.03 1bdl s THR 12 Cb 0.03 -3.45 -0.04 0.00 0.01 0.00 0.00 72.50 69.05 1bdl s THR 12 CO -0.01 0.35 -0.16 0.27 -0.69 0.00 0.00 174.62 174.38 1bdl s ILE 13 N -1.28 1.52 -0.24 1.82 -4.36 0.37 -1.08 121.20 117.94 1bdl s ILE 13 Ca 0.25 -1.73 0.00 0.00 -0.26 0.00 0.00 60.65 58.91 1bdl s ILE 13 Cb -0.12 -1.61 0.07 0.00 1.25 0.00 0.00 42.46 42.05 1bdl s ILE 13 CO 0.17 -0.33 -0.01 -0.75 0.24 0.00 0.00 174.94 174.26 1bdl s LYS 14 N -2.56 1.32 -0.29 0.37 2.36 -0.67 -1.41 119.74 118.86 1bdl s LYS 14 Ca 0.10 -0.96 0.00 0.00 -2.55 0.00 0.00 55.97 52.56 1bdl s LYS 14 Cb -0.06 -2.47 0.09 0.00 -1.05 0.00 0.00 37.83 34.33 1bdl s LYS 14 CO 0.04 -0.68 0.05 -1.50 1.55 0.00 0.00 175.35 174.81 1bdl s ILE 15 N 1.47 1.31 -1.18 5.43 2.07 -0.04 -1.84 121.20 128.43 1bdl s ILE 15 Ca -0.02 -1.51 -0.06 0.00 -1.41 0.00 0.00 60.65 57.66 1bdl s ILE 15 Cb -0.18 -1.88 -0.02 0.00 0.13 0.00 0.00 42.46 40.51 1bdl s ILE 15 CO -0.09 -0.49 0.84 0.61 -1.91 0.00 0.00 174.94 173.90 1bdl n GLY 16 N 4.69 -0.70 4.09 1.50 0.00 -1.26 -1.85 105.19 111.66 1bdl n GLY 16 Ca -0.03 0.32 0.00 0.00 0.00 0.00 0.00 46.02 46.31 1bdl n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1bdl n GLY 17 N -1.41 2.66 3.68 -0.02 0.00 -1.26 -4.96 105.19 103.87 1bdl n GLY 17 Ca -0.19 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.42 1bdl n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1bdl s GLN 18 N 0.00 4.30 -0.39 1.61 -0.21 -0.77 -5.01 119.66 119.19 1bdl s GLN 18 Ca 0.00 0.85 -0.16 0.00 0.02 0.00 0.00 55.36 56.07 1bdl s GLN 18 Cb 0.00 -3.55 0.01 0.00 1.00 0.00 0.00 33.01 30.47 1bdl s GLN 18 CO 0.00 -0.21 0.38 -0.51 -2.12 0.00 0.00 175.29 172.83 1bdl s LEU 19 N 1.77 4.75 0.24 2.90 1.43 -1.26 -0.86 118.68 127.65 1bdl s LEU 19 Ca 0.35 -0.56 0.04 0.00 -1.03 0.00 0.00 54.13 52.93 1bdl s LEU 19 Cb -0.17 -2.32 -0.05 0.00 0.03 0.00 0.00 46.19 43.68 1bdl s LEU 19 CO 0.13 -0.47 -0.01 -0.75 0.23 0.00 0.00 176.35 175.48 1bdl s LYS 20 N 2.01 1.36 -0.09 1.70 2.47 -0.50 -4.99 119.74 121.70 1bdl s LYS 20 Ca 0.11 -1.69 -0.02 0.00 -1.56 0.00 0.00 55.97 52.81 1bdl s LYS 20 Cb -0.17 -0.70 -0.03 0.00 -1.46 0.00 0.00 37.83 35.46 1bdl s LYS 20 CO 0.12 -0.07 -0.01 -2.00 0.16 0.00 0.00 175.35 173.55 1bdl s GLU 21 N -3.84 3.05 0.03 4.03 2.12 -1.26 -0.48 118.70 122.35 1bdl s GLU 21 Ca 0.28 -0.43 0.01 0.00 0.36 0.00 0.00 54.97 55.19 1bdl s GLU 21 Cb 0.05 -2.79 -0.02 0.00 0.26 0.00 0.00 34.13 31.63 1bdl s GLU 21 CO 0.09 0.64 -0.05 0.00 -0.54 0.00 0.00 175.26 175.39 1bdl s ALA 22 N -0.71 0.36 0.04 6.30 0.00 0.19 -4.65 121.76 123.29 1bdl s ALA 22 Ca 0.11 -0.63 -0.21 0.00 0.00 0.00 0.00 51.96 51.23 1bdl s ALA 22 Cb -0.12 0.07 -0.06 0.00 0.00 0.00 0.00 23.12 23.02 1bdl s ALA 22 CO 0.02 -0.07 0.62 -1.17 0.00 0.00 0.00 175.76 175.17 1bdl s LEU 23 N -1.37 4.46 -0.29 0.00 2.96 0.26 -0.67 118.68 124.03 1bdl s LEU 23 Ca -0.11 1.26 -0.23 0.00 -0.22 0.00 0.00 54.13 54.83 1bdl s LEU 23 Cb -0.09 -2.98 -0.00 0.00 0.50 0.00 0.00 46.19 43.61 1bdl s LEU 23 CO -0.00 0.14 0.78 -0.76 -1.32 0.00 0.00 176.35 175.19 1bdl s LEU 24 N -0.48 4.08 -0.29 -0.68 2.01 -0.71 -1.20 118.68 121.41 1bdl s LEU 24 Ca 0.32 0.71 -0.01 0.00 0.01 0.00 0.00 54.13 55.16 1bdl s LEU 24 Cb -0.19 -3.07 0.05 0.00 0.01 0.00 0.00 46.19 42.99 1bdl s LEU 24 CO 0.19 -0.58 -0.02 -0.62 1.01 0.00 0.00 176.35 176.33 1bdl s ASP 25 N 1.57 4.81 0.52 2.29 -1.08 -0.24 -4.83 116.67 119.72 1bdl s ASP 25 Ca 0.32 -1.30 0.31 0.00 -0.52 0.00 0.00 52.55 51.36 1bdl s ASP 25 Cb -0.14 -1.68 1.13 0.00 -1.46 0.00 0.00 42.92 40.76 1bdl s ASP 25 CO 0.12 -0.25 1.90 0.71 0.52 0.00 0.00 175.17 178.16 1bdl h THR 26 N 6.53 0.01 -1.73 1.71 1.35 -1.96 -3.20 112.91 115.62 1bdl h THR 26 Ca -0.21 -0.64 -0.67 0.00 -0.55 0.00 0.00 66.41 64.34 1bdl h THR 26 Cb 1.06 1.63 -0.35 0.00 -1.73 0.00 0.00 68.15 68.76 1bdl h THR 26 CO 0.52 0.01 0.11 0.61 -0.25 0.00 0.00 175.52 176.52 1bdl n GLY 27 N 0.28 5.79 3.00 5.82 0.00 -1.26 -4.84 105.19 113.98 1bdl n GLY 27 Ca 0.01 -2.63 -0.13 0.00 0.00 0.00 0.00 46.02 43.27 1bdl n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bdl s ALA 28 N -3.79 -0.68 0.10 4.61 0.00 -1.21 -5.03 121.76 115.76 1bdl s ALA 28 Ca 0.50 0.93 0.14 0.00 0.00 0.00 0.00 51.96 53.53 1bdl s ALA 28 Cb 0.42 -1.19 0.33 0.00 0.00 0.00 0.00 23.12 22.68 1bdl s ALA 28 CO -0.29 -0.82 1.57 -0.44 0.00 0.00 0.00 175.76 175.78 1bdl h ASP 29 N 8.26 0.00 -2.41 0.00 3.32 -1.88 -0.05 116.42 123.65 1bdl h ASP 29 Ca -0.15 0.00 -0.56 0.00 0.02 0.00 0.00 57.03 56.33 1bdl h ASP 29 Cb 1.12 0.00 -0.14 0.00 0.22 0.00 0.00 39.33 40.53 1bdl h ASP 29 CO 0.17 0.55 -0.70 -1.81 -1.72 0.00 0.00 179.24 175.73 1bdl s ASP 30 N -6.56 3.30 -0.18 6.45 1.11 -1.26 -2.92 116.67 116.60 1bdl s ASP 30 Ca 0.01 -1.15 -0.04 0.00 0.18 0.00 0.00 52.55 51.54 1bdl s ASP 30 Cb 0.10 -0.26 -0.02 0.00 1.07 0.00 0.00 42.92 43.80 1bdl s ASP 30 CO 0.74 -0.20 -0.02 -0.44 1.18 0.00 0.00 175.17 176.42 1bdl s SER 31 N -3.51 4.79 -0.07 0.27 0.01 -1.26 -3.72 113.70 110.21 1bdl s SER 31 Ca 0.30 -0.18 0.01 0.00 1.31 0.00 0.00 55.95 57.39 1bdl s SER 31 Cb 0.01 -1.80 0.02 0.00 0.21 0.00 0.00 66.02 64.46 1bdl s SER 31 CO 0.14 0.10 -0.09 -0.51 0.41 0.00 0.00 173.24 173.30 1bdl s ILE 32 N 0.76 0.90 0.14 1.44 2.07 -1.07 -1.66 121.20 123.79 1bdl s ILE 32 Ca -0.01 -0.31 0.11 0.00 -1.41 0.00 0.00 60.65 59.03 1bdl s ILE 32 Cb -0.14 -0.87 -0.04 0.00 0.13 0.00 0.00 42.46 41.53 1bdl s ILE 32 CO 0.02 0.31 -0.24 -0.69 -1.91 0.00 0.00 174.94 172.44 1bdl s VAL 33 N 0.98 2.45 0.10 4.00 1.01 -0.19 -1.45 120.40 127.30 1bdl s VAL 33 Ca -0.09 -1.76 0.10 0.00 0.00 0.00 0.00 61.98 60.23 1bdl s VAL 33 Cb -0.15 -2.12 -0.04 0.00 0.00 0.00 0.00 36.38 34.08 1bdl s VAL 33 CO 0.00 0.04 -0.26 0.00 0.00 0.00 0.00 175.10 174.88 1bdl s ALA 34 N -1.25 2.27 0.00 5.51 0.00 -1.26 -2.57 121.76 124.47 1bdl s ALA 34 Ca 0.17 -1.38 0.00 0.00 0.00 0.00 0.00 51.96 50.74 1bdl s ALA 34 Cb -0.10 -0.39 0.00 0.00 0.00 0.00 0.00 23.12 22.63 1bdl s ALA 34 CO 0.08 0.52 0.00 0.41 0.00 0.00 0.00 175.76 176.77 1bdl n GLY 35 N 1.18 2.16 3.82 0.00 0.00 -1.26 -5.04 105.19 106.06 1bdl n GLY 35 Ca -0.18 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.50 1bdl n GLY 35 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1bdl s ILE 36 N -2.37 4.52 -0.40 -0.61 -4.36 -1.26 -5.04 121.20 111.68 1bdl s ILE 36 Ca 0.00 1.29 -0.13 0.00 -0.26 0.00 0.00 60.65 61.55 1bdl s ILE 36 Cb 0.00 -3.75 0.03 0.00 1.25 0.00 0.00 42.46 39.98 1bdl s ILE 36 CO 0.00 -0.03 0.26 -1.61 0.24 0.00 0.00 174.94 173.80 1bdl s GLU 37 N -2.55 2.89 -0.08 0.37 2.02 -1.26 -5.06 118.70 115.03 1bdl s GLU 37 Ca 0.51 -1.06 0.02 0.00 0.02 0.00 0.00 54.97 54.47 1bdl s GLU 37 Cb -0.13 -3.87 -0.02 0.00 0.10 0.00 0.00 34.13 30.21 1bdl s GLU 37 CO 0.19 -0.74 -0.15 -1.17 0.02 0.00 0.00 175.26 173.41 1bdl s LEU 38 N 1.62 2.63 -0.37 1.80 2.96 -1.26 -5.01 118.68 121.05 1bdl s LEU 38 Ca 0.03 -0.29 -0.02 0.00 -0.22 0.00 0.00 54.13 53.63 1bdl s LEU 38 Cb -0.19 -1.55 0.09 0.00 0.50 0.00 0.00 46.19 45.04 1bdl s LEU 38 CO 0.08 0.26 0.14 -2.16 -1.32 0.00 0.00 176.35 173.35 1bdl s PRO 39 N -0.22 2.11 0.00 0.98 0.04 -1.26 -5.04 135.00 131.61 1bdl s PRO 39 Ca 0.00 -1.65 0.00 0.00 0.04 0.00 0.00 61.00 59.39 1bdl s PRO 39 Cb -0.13 -3.46 0.00 0.00 0.04 0.00 0.00 34.50 30.95 1bdl s PRO 39 CO 0.03 -0.93 0.00 0.41 0.04 0.00 0.00 177.00 176.55 1bdl n GLY 40 N 4.59 -0.33 3.82 0.56 0.00 -1.26 -5.11 105.19 107.46 1bdl n GLY 40 Ca -0.05 -0.77 -0.38 0.00 0.00 0.00 0.00 46.02 44.82 1bdl n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1bdl s ARG 41 N -2.00 4.08 0.01 1.61 0.52 -1.26 -5.10 118.95 116.81 1bdl s ARG 41 Ca 0.00 0.58 -0.00 0.00 -0.52 0.00 0.00 55.73 55.78 1bdl s ARG 41 Cb 0.00 -3.24 -0.01 0.00 0.52 0.00 0.00 34.95 32.22 1bdl s ARG 41 CO 0.00 0.64 -0.01 1.67 0.02 0.00 0.00 175.30 177.62 1bdl s TRP 42 N -0.99 0.17 -0.32 -0.53 1.48 -1.26 -4.66 118.94 112.82 1bdl s TRP 42 Ca 0.26 -0.35 -0.10 0.00 -1.06 0.00 0.00 56.10 54.86 1bdl s TRP 42 Cb -0.18 -0.13 0.00 0.00 -1.16 0.00 0.00 33.47 32.01 1bdl s TRP 42 CO 0.16 -0.14 0.16 0.21 -4.06 0.00 0.00 176.95 173.28 1bdl s LYS 43 N -1.02 3.21 -0.19 3.25 2.20 -0.07 -4.95 119.74 122.17 1bdl s LYS 43 Ca -0.11 -0.80 -0.29 0.00 -0.36 0.00 0.00 55.97 54.40 1bdl s LYS 43 Cb -0.07 -3.58 -0.03 0.00 -1.51 0.00 0.00 37.83 32.64 1bdl s LYS 43 CO -0.01 -0.48 1.58 -1.25 -0.36 0.00 0.00 175.35 174.83 1bdl s PRO 44 N 1.59 3.91 0.32 4.03 0.04 -1.26 -2.45 135.00 141.17 1bdl s PRO 44 Ca 0.04 1.74 0.10 0.00 0.04 0.00 0.00 61.00 62.92 1bdl s PRO 44 Cb -0.17 -3.99 -0.05 0.00 0.04 0.00 0.00 34.50 30.32 1bdl s PRO 44 CO 0.06 -1.15 -0.05 0.15 0.04 0.00 0.00 177.00 176.05 1bdl s LYS 45 N 4.43 1.99 -0.17 4.56 1.02 -1.21 -4.94 119.74 125.41 1bdl s LYS 45 Ca 0.70 -1.73 -0.03 0.00 0.02 0.00 0.00 55.97 54.93 1bdl s LYS 45 Cb -0.26 -1.90 -0.02 0.00 -0.52 0.00 0.00 37.83 35.14 1bdl s LYS 45 CO 0.28 0.22 -0.06 -1.64 -0.92 0.00 0.00 175.35 173.23 1bdl s MET 46 N -3.65 3.52 0.19 1.68 -1.94 -1.26 -2.38 119.30 115.45 1bdl s MET 46 Ca 0.33 -0.59 0.08 0.00 -1.71 0.00 0.00 55.69 53.80 1bdl s MET 46 Cb -0.02 -2.90 -0.04 0.00 2.01 0.00 0.00 34.83 33.88 1bdl s MET 46 CO 0.18 0.08 -0.03 0.96 -0.01 0.00 0.00 175.02 176.20 1bdl s ILE 47 N 0.76 3.55 0.14 2.53 -4.36 -0.34 -4.96 121.20 118.51 1bdl s ILE 47 Ca -0.02 -1.54 0.07 0.00 -0.26 0.00 0.00 60.65 58.90 1bdl s ILE 47 Cb -0.15 -2.79 -0.04 0.00 1.25 0.00 0.00 42.46 40.73 1bdl s ILE 47 CO 0.02 -0.14 -0.07 -0.83 0.24 0.00 0.00 174.94 174.17 1bdl s GLY 48 N -2.99 1.77 0.00 6.27 0.00 -1.26 -2.03 107.32 109.09 1bdl s GLY 48 Ca 0.27 -1.32 0.00 0.00 0.00 0.00 0.00 44.72 43.68 1bdl s GLY 48 CO 0.18 -1.31 0.00 0.61 0.00 0.00 0.00 173.10 172.57 1bdl n GLY 49 N 0.33 2.41 3.64 0.20 0.00 0.38 -4.98 105.19 107.17 1bdl n GLY 49 Ca -0.12 -1.07 -0.40 0.00 0.00 0.00 0.00 46.02 44.43 1bdl n GLY 49 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 1bdl s ILE 50 N -2.84 5.04 -1.68 -0.61 -4.36 -1.26 -2.60 121.20 112.89 1bdl s ILE 50 Ca 0.00 1.04 0.00 0.00 -0.26 0.00 0.00 60.65 61.43 1bdl s ILE 50 Cb 0.00 -3.89 0.00 0.00 1.25 0.00 0.00 42.46 39.82 1bdl s ILE 50 CO 0.00 0.10 0.00 0.61 0.24 0.00 0.00 174.94 175.89 1bdl n GLY 51 N 4.06 -0.47 3.65 6.27 0.00 -1.26 -4.88 105.19 112.56 1bdl n GLY 51 Ca -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 46.02 45.97 1bdl n GLY 51 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1bdl s GLY 52 N -2.05 0.25 -0.06 -0.02 0.00 -1.07 -5.08 107.32 99.28 1bdl s GLY 52 Ca 0.00 3.36 0.01 0.00 0.00 0.00 0.00 44.72 48.09 1bdl s GLY 52 CO 0.00 2.36 -0.06 -1.36 0.00 0.00 0.00 173.10 174.04 1bdl s PHE 53 N 0.75 0.97 -0.07 1.90 0.08 -1.26 0.14 117.98 120.49 1bdl s PHE 53 Ca -0.03 -0.33 -0.07 0.00 0.12 0.00 0.00 56.93 56.62 1bdl s PHE 53 Cb -0.04 -0.83 0.02 0.00 -0.57 0.00 0.00 43.02 41.60 1bdl s PHE 53 CO -0.12 -0.26 0.21 0.96 -0.10 0.00 0.00 175.22 175.91 1bdl s ILE 54 N 1.08 0.00 -0.28 0.64 -4.36 -0.86 -4.98 121.20 112.44 1bdl s ILE 54 Ca -0.08 -0.04 -0.28 0.00 -0.26 0.00 0.00 60.65 59.99 1bdl s ILE 54 Cb -0.14 -0.31 0.01 0.00 1.25 0.00 0.00 42.46 43.27 1bdl s ILE 54 CO -0.01 -0.02 0.99 -0.54 0.24 0.00 0.00 174.94 175.61 1bdl s LYS 55 N 0.02 4.12 0.35 0.37 -0.14 -1.26 -1.19 119.74 122.00 1bdl s LYS 55 Ca -0.01 1.07 0.07 0.00 -1.36 0.00 0.00 55.97 55.74 1bdl s LYS 55 Cb -0.02 -3.70 -0.03 0.00 -1.68 0.00 0.00 37.83 32.41 1bdl s LYS 55 CO 0.00 -0.75 0.30 0.14 -0.76 0.00 0.00 175.35 174.29 1bdl s VAL 56 N 3.32 3.38 -0.19 3.17 -7.23 -1.00 -4.78 120.40 117.08 1bdl s VAL 56 Ca 0.42 -1.37 -0.01 0.00 -1.81 0.00 0.00 61.98 59.21 1bdl s VAL 56 Cb -0.14 -3.15 0.01 0.00 0.56 0.00 0.00 36.38 33.66 1bdl s VAL 56 CO 0.11 -0.15 -0.14 -0.13 -0.31 0.00 0.00 175.10 174.48 1bdl s ARG 57 N -4.01 3.15 -0.38 4.82 0.52 -0.97 -3.30 118.95 118.78 1bdl s ARG 57 Ca 0.42 -0.75 -0.18 0.00 -0.52 0.00 0.00 55.73 54.69 1bdl s ARG 57 Cb -0.05 -2.71 0.01 0.00 0.52 0.00 0.00 34.95 32.71 1bdl s ARG 57 CO 0.27 -0.15 0.52 -1.14 0.02 0.00 0.00 175.30 174.82 1bdl s GLN 58 N 1.23 3.46 -0.15 3.54 0.74 -1.03 -2.23 119.66 125.23 1bdl s GLN 58 Ca 0.03 -0.31 -0.01 0.00 0.05 0.00 0.00 55.36 55.12 1bdl s GLN 58 Cb -0.14 -3.86 -0.01 0.00 1.10 0.00 0.00 33.01 30.09 1bdl s GLN 58 CO -0.07 -0.75 -0.11 0.71 -0.55 0.00 0.00 175.29 174.52 1bdl s TYR 59 N 2.42 2.85 0.26 1.67 2.02 -1.15 -0.89 117.35 124.54 1bdl s TYR 59 Ca 0.18 -0.69 0.07 0.00 -0.37 0.00 0.00 57.07 56.26 1bdl s TYR 59 Cb -0.15 -1.90 -0.03 0.00 -0.40 0.00 0.00 41.96 39.48 1bdl s TYR 59 CO 0.14 -0.27 0.23 -0.51 -1.57 0.00 0.00 175.55 173.58 1bdl s ASP 60 N 0.55 5.56 -1.14 2.29 1.11 -1.26 -2.83 116.67 120.95 1bdl s ASP 60 Ca -0.07 -0.26 -0.07 0.00 0.18 0.00 0.00 52.55 52.32 1bdl s ASP 60 Cb -0.15 -1.37 -0.03 0.00 1.07 0.00 0.00 42.92 42.43 1bdl s ASP 60 CO 0.03 -0.09 0.86 0.00 1.18 0.00 0.00 175.17 177.15 1bdl n GLN 61 N -1.23 -3.19 -4.53 8.23 1.13 -0.87 -4.98 117.38 111.93 1bdl n GLN 61 Ca -0.07 0.73 -0.33 0.00 -1.94 0.00 0.00 57.00 55.39 1bdl n GLN 61 Cb 0.58 -5.34 -0.15 0.00 0.11 0.00 0.00 30.24 25.45 1bdl n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1bdl s ILE 62 N -3.45 2.92 -0.03 5.09 -1.09 -0.87 -4.94 121.20 118.83 1bdl s ILE 62 Ca 0.31 -0.69 -0.24 0.00 -2.23 0.00 0.00 60.65 57.80 1bdl s ILE 62 Cb -0.06 -2.25 -0.04 0.00 -1.58 0.00 0.00 42.46 38.53 1bdl s ILE 62 CO 0.78 0.51 0.74 -0.22 -1.23 0.00 0.00 174.94 175.51 1bdl s LEU 63 N 0.72 4.37 -0.04 2.97 2.96 -1.26 -2.35 118.68 126.05 1bdl s LEU 63 Ca -0.06 1.30 -0.00 0.00 -0.22 0.00 0.00 54.13 55.15 1bdl s LEU 63 Cb -0.15 -3.16 0.03 0.00 0.50 0.00 0.00 46.19 43.41 1bdl s LEU 63 CO 0.02 -0.08 0.02 -0.51 -1.32 0.00 0.00 176.35 174.48 1bdl s ILE 64 N 0.51 0.12 -0.39 6.68 2.07 -0.23 -4.34 121.20 125.62 1bdl s ILE 64 Ca 0.39 0.18 -0.15 0.00 -1.41 0.00 0.00 60.65 59.65 1bdl s ILE 64 Cb -0.19 -0.27 0.01 0.00 0.13 0.00 0.00 42.46 42.14 1bdl s ILE 64 CO 0.20 0.17 0.35 -0.70 -1.91 0.00 0.00 174.94 173.05 1bdl s GLU 65 N 1.45 3.20 -0.43 3.50 -6.30 -0.76 -1.30 118.70 118.05 1bdl s GLU 65 Ca -0.04 -0.76 -0.15 0.00 -2.50 0.00 0.00 54.97 51.52 1bdl s GLU 65 Cb -0.13 -3.92 0.04 0.00 0.00 0.00 0.00 34.13 30.12 1bdl s GLU 65 CO -0.03 -0.70 0.34 0.42 0.02 0.00 0.00 175.26 175.31 1bdl s ILE 66 N 1.90 5.25 -1.01 -3.70 1.01 0.82 -1.68 121.20 123.79 1bdl s ILE 66 Ca 0.09 -0.82 -0.00 0.00 0.00 0.00 0.00 60.65 59.92 1bdl s ILE 66 Cb -0.18 -4.01 0.00 0.00 0.01 0.00 0.00 42.46 38.29 1bdl s ILE 66 CO 0.12 -0.42 0.02 0.00 0.00 0.00 0.00 174.94 174.66 1bdl n GLY 68 N -0.81 0.68 3.06 0.00 0.00 -1.26 -5.05 105.19 101.82 1bdl n GLY 68 Ca -0.13 -0.73 -0.24 0.00 0.00 0.00 0.00 46.02 44.92 1bdl n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1bdl s HIS 69 N -2.00 1.43 0.07 1.61 4.02 -0.10 -5.15 115.29 115.17 1bdl s HIS 69 Ca 0.00 -0.44 -0.01 0.00 1.02 0.00 0.00 55.06 55.63 1bdl s HIS 69 Cb 0.00 -1.00 -0.04 0.00 -1.02 0.00 0.00 32.58 30.52 1bdl s HIS 69 CO 0.00 -0.19 0.24 0.15 1.02 0.00 0.00 174.74 175.96 1bdl s LYS 70 N 0.29 3.47 -0.16 1.40 1.02 -1.26 -0.13 119.74 124.38 1bdl s LYS 70 Ca -0.07 -0.36 -0.14 0.00 0.02 0.00 0.00 55.97 55.41 1bdl s LYS 70 Cb -0.12 -3.01 0.04 0.00 -0.52 0.00 0.00 37.83 34.22 1bdl s LYS 70 CO 0.02 0.59 0.42 0.00 -0.92 0.00 0.00 175.35 175.46 1bdl s ALA 71 N -1.51 -1.03 -0.28 5.17 0.00 -0.42 -4.82 121.76 118.86 1bdl s ALA 71 Ca 0.35 1.18 0.02 0.00 0.00 0.00 0.00 51.96 53.52 1bdl s ALA 71 Cb -0.13 -0.69 0.08 0.00 0.00 0.00 0.00 23.12 22.38 1bdl s ALA 71 CO 0.26 -0.20 -0.03 0.42 0.00 0.00 0.00 175.76 176.22 1bdl s ILE 72 N 0.24 1.95 0.00 0.00 1.01 -1.26 -1.07 121.20 122.06 1bdl s ILE 72 Ca -0.00 -1.75 0.00 0.00 0.00 0.00 0.00 60.65 58.90 1bdl s ILE 72 Cb -0.03 -2.25 0.00 0.00 0.01 0.00 0.00 42.46 40.19 1bdl s ILE 72 CO 0.00 -0.29 0.00 0.61 0.00 0.00 0.00 174.94 175.27 1bdl n GLY 73 N 4.46 5.50 3.00 6.18 0.00 -0.99 -4.88 105.19 118.46 1bdl n GLY 73 Ca -0.07 -1.13 -0.23 0.00 0.00 0.00 0.00 46.02 44.59 1bdl n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1bdl s THR 74 N 2.75 0.96 -0.04 2.61 2.01 -1.26 -2.04 115.64 120.63 1bdl s THR 74 Ca 0.00 -0.40 0.04 0.00 0.31 0.00 0.00 61.69 61.64 1bdl s THR 74 Cb 0.00 -0.89 -0.00 0.00 0.01 0.00 0.00 72.50 71.62 1bdl s THR 74 CO 0.00 0.31 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.38 1bdl s VAL 75 N 0.58 1.39 -0.13 3.82 1.01 -1.13 -4.57 120.40 121.37 1bdl s VAL 75 Ca -0.11 -0.70 -0.05 0.00 0.00 0.00 0.00 61.98 61.11 1bdl s VAL 75 Cb -0.14 -1.19 -0.04 0.00 0.00 0.00 0.00 36.38 35.01 1bdl s VAL 75 CO 0.02 0.40 0.06 -0.76 0.00 0.00 0.00 175.10 174.83 1bdl s LEU 76 N -0.01 3.90 -0.14 3.92 1.43 -0.67 -2.93 118.68 124.18 1bdl s LEU 76 Ca -0.02 0.22 -0.06 0.00 -1.03 0.00 0.00 54.13 53.23 1bdl s LEU 76 Cb -0.11 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.13 1bdl s LEU 76 CO 0.02 0.32 0.07 -0.69 0.23 0.00 0.00 176.35 176.29 1bdl s VAL 77 N -0.49 4.86 0.19 -1.59 1.01 -0.94 -1.02 120.40 122.41 1bdl s VAL 77 Ca 0.10 -0.02 -0.23 0.00 0.00 0.00 0.00 61.98 61.82 1bdl s VAL 77 Cb -0.12 -3.13 0.07 0.00 0.00 0.00 0.00 36.38 33.19 1bdl s VAL 77 CO 0.02 0.54 0.96 -0.83 0.00 0.00 0.00 175.10 175.79 1bdl s GLY 78 N -0.30 -0.08 -1.42 4.51 0.00 -1.06 -2.30 107.32 106.67 1bdl s GLY 78 Ca 0.09 -0.10 -0.11 0.00 0.00 0.00 0.00 44.72 44.60 1bdl s GLY 78 CO 0.02 0.67 2.59 -1.55 0.00 0.00 0.00 173.10 174.82 1bdl n PRO 79 N -0.54 3.10 -3.28 2.90 -0.04 -1.26 -4.25 135.00 131.63 1bdl n PRO 79 Ca -0.05 -2.15 -0.34 0.00 -0.04 0.00 0.00 63.50 60.91 1bdl n PRO 79 Cb 0.60 -2.87 -0.06 0.00 -0.04 0.00 0.00 33.50 31.14 1bdl n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1bdl s THR 80 N 2.80 4.78 0.11 0.52 -1.32 -1.26 -5.04 115.64 116.23 1bdl s THR 80 Ca 0.59 0.87 -0.29 0.00 -1.21 0.00 0.00 61.69 61.64 1bdl s THR 80 Cb 0.16 -3.71 -0.09 0.00 -1.51 0.00 0.00 72.50 67.34 1bdl s THR 80 CO -0.05 0.09 1.61 1.55 -2.21 0.00 0.00 174.62 175.61 1bdl h PRO 81 N 3.08 -0.58 -5.97 7.08 0.13 -1.99 -3.46 132.00 130.30 1bdl h PRO 81 Ca -0.48 0.04 -0.52 0.00 -0.87 0.00 0.00 66.00 64.17 1bdl h PRO 81 Cb 1.18 0.13 -0.22 0.00 0.13 0.00 0.00 31.00 32.23 1bdl h PRO 81 CO 0.66 -0.39 -0.82 0.08 -0.23 0.00 0.00 178.00 177.31 1bdl s VAL 82 N -5.98 1.57 0.17 1.56 1.01 -1.26 -5.09 120.40 112.37 1bdl s VAL 82 Ca -0.16 -1.48 -0.30 0.00 0.00 0.00 0.00 61.98 60.04 1bdl s VAL 82 Cb 0.07 -1.44 -0.07 0.00 0.00 0.00 0.00 36.38 34.94 1bdl s VAL 82 CO 0.64 -0.10 0.93 0.20 0.00 0.00 0.00 175.10 176.78 1bdl s ASN 83 N -1.86 7.55 -0.02 3.32 0.01 -1.26 -4.93 114.94 117.75 1bdl s ASN 83 Ca 0.04 1.84 0.08 0.00 -0.71 0.00 0.00 52.86 54.12 1bdl s ASN 83 Cb -0.10 -2.59 -0.02 0.00 0.41 0.00 0.00 41.25 38.95 1bdl s ASN 83 CO 0.04 0.05 -0.26 -0.63 -1.51 0.00 0.00 177.10 174.79 1bdl s ILE 84 N -0.58 2.07 -0.36 0.60 1.01 -0.53 -0.58 121.20 122.83 1bdl s ILE 84 Ca 0.43 -1.12 0.03 0.00 0.00 0.00 0.00 60.65 60.00 1bdl s ILE 84 Cb -0.24 -1.71 0.11 0.00 0.01 0.00 0.00 42.46 40.62 1bdl s ILE 84 CO 0.30 0.57 0.09 -0.63 0.00 0.00 0.00 174.94 175.28 1bdl s ILE 85 N -0.62 2.01 0.58 2.92 -1.09 -0.34 -2.59 121.20 122.06 1bdl s ILE 85 Ca 0.10 -2.30 -0.00 0.00 -2.23 0.00 0.00 60.65 56.22 1bdl s ILE 85 Cb -0.10 -2.47 0.11 0.00 -1.58 0.00 0.00 42.46 38.42 1bdl s ILE 85 CO -0.01 -0.65 0.79 0.61 -1.23 0.00 0.00 174.94 174.45 1bdl n GLY 86 N 4.19 0.68 0.37 6.18 0.00 -1.24 -1.07 105.19 114.28 1bdl n GLY 86 Ca 0.03 -2.02 0.22 0.00 0.00 0.00 0.00 46.02 44.26 1bdl n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1bdl h ARG 87 N 0.00 0.41 -0.03 1.61 3.08 -1.12 -1.19 114.38 117.14 1bdl h ARG 87 Ca -0.26 -0.02 0.01 0.00 0.07 0.00 0.00 59.98 59.77 1bdl h ARG 87 Cb 0.97 -0.09 -0.00 0.00 0.08 0.00 0.00 29.97 30.92 1bdl h ARG 87 CO 0.28 0.27 0.05 -2.95 -1.07 0.00 0.00 179.97 176.56 1bdl h ASN 88 N 0.43 0.00 0.00 7.04 -1.07 -1.80 -1.90 115.58 118.28 1bdl h ASN 88 Ca 0.67 0.00 -0.30 0.00 0.07 0.00 0.00 56.30 56.74 1bdl h ASN 88 Cb 1.52 0.00 -0.05 0.00 -2.07 0.00 0.00 38.32 37.72 1bdl h ASN 88 CO -0.47 0.00 -2.14 0.18 0.07 0.00 0.00 177.43 175.08 1bdl n LEU 89 N -3.55 1.90 -0.17 6.14 4.77 -0.51 -4.47 117.00 121.12 1bdl n LEU 89 Ca -0.02 -0.07 0.13 0.00 -0.03 0.00 0.00 56.01 56.02 1bdl n LEU 89 Cb 0.13 -0.31 0.46 0.00 -2.33 0.00 0.00 43.42 41.38 1bdl n LEU 89 CO 0.24 0.68 1.21 -0.07 -1.33 0.00 0.00 177.39 178.12 1bdl h LEU 90 N 0.00 0.46 -0.23 2.23 3.38 -1.11 -0.87 115.31 119.16 1bdl h LEU 90 Ca -0.45 0.02 -0.04 0.00 0.09 0.00 0.00 57.88 57.50 1bdl h LEU 90 Cb 1.81 -0.07 -0.01 0.00 0.09 0.00 0.00 40.66 42.47 1bdl h LEU 90 CO -0.04 0.25 -0.02 0.71 0.09 0.00 0.00 178.44 179.43 1bdl h THR 91 N 0.50 1.27 -0.78 0.22 1.35 -1.58 -1.38 112.91 112.51 1bdl h THR 91 Ca 0.36 -0.97 -0.00 0.00 -0.55 0.00 0.00 66.41 65.25 1bdl h THR 91 Cb 0.69 1.44 -0.04 0.00 -1.73 0.00 0.00 68.15 68.51 1bdl h THR 91 CO -0.12 0.30 0.48 1.56 -0.25 0.00 0.00 175.52 177.49 1bdl h GLN 92 N 0.18 1.05 0.00 4.72 4.20 -1.40 -1.55 115.11 122.30 1bdl h GLN 92 Ca 0.06 -0.09 0.00 0.00 0.06 0.00 0.00 58.65 58.69 1bdl h GLN 92 Cb 0.46 -0.22 0.00 0.00 0.30 0.00 0.00 27.48 28.01 1bdl h GLN 92 CO 0.02 0.73 0.00 0.44 -0.67 0.00 0.00 178.83 179.34 1bdl n ILE 93 N -4.50 0.00 -1.10 2.54 -5.35 -0.84 -4.92 119.36 105.20 1bdl n ILE 93 Ca 0.07 0.00 -0.01 0.00 -0.27 0.00 0.00 62.75 62.55 1bdl n ILE 93 Cb 0.05 -0.51 -0.00 0.00 -1.74 0.00 0.00 39.64 37.43 1bdl n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1bdl n GLY 94 N 1.03 0.45 3.74 3.28 0.00 -0.59 -5.02 105.19 108.08 1bdl n GLY 94 Ca 0.22 -1.03 -0.41 0.00 0.00 0.00 0.00 46.02 44.79 1bdl n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1bdl s THR 96 N 0.10 0.99 -0.13 0.00 -4.23 -1.26 -4.81 115.64 106.31 1bdl s THR 96 Ca 0.60 -1.03 -0.12 0.00 -1.18 0.00 0.00 61.69 59.96 1bdl s THR 96 Cb -0.41 -0.92 -0.05 0.00 1.34 0.00 0.00 72.50 72.46 1bdl s THR 96 CO 0.42 -0.09 0.25 -0.22 -0.54 0.00 0.00 174.62 174.44 1bdl s LEU 97 N -1.26 4.32 0.01 4.79 2.96 -1.26 -5.10 118.68 123.14 1bdl s LEU 97 Ca -0.01 0.55 -0.02 0.00 -0.22 0.00 0.00 54.13 54.43 1bdl s LEU 97 Cb -0.08 -2.30 -0.01 0.00 0.50 0.00 0.00 46.19 44.30 1bdl s LEU 97 CO 0.01 0.23 0.02 0.20 -1.32 0.00 0.00 176.35 175.50 1bdl s ASN 98 N -0.22 0.16 0.00 3.68 0.01 -1.26 -5.30 114.94 112.01 1bdl s ASN 98 Ca 0.16 -0.38 0.00 0.00 -0.71 0.00 0.00 52.86 51.94 1bdl s ASN 98 Cb -0.13 0.13 0.00 0.00 0.41 0.00 0.00 41.25 41.66 1bdl s ASN 98 CO 0.05 -0.30 0.00 2.22 -1.51 0.00 0.00 177.10 177.56