#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a94 s GLN 2 N 0.00 2.99 -0.34 0.54 0.74 -1.26 -5.06 119.66 117.28 1a94 s GLN 2 Ca 0.00 -1.38 -0.18 0.00 0.05 0.00 0.00 55.36 53.85 1a94 s GLN 2 Cb 0.00 -4.16 -0.01 0.00 1.10 0.00 0.00 33.01 29.95 1a94 s GLN 2 CO 0.00 -1.08 0.51 0.42 -0.55 0.00 0.00 175.29 174.59 1a94 s ILE 3 N 1.69 5.02 0.74 -2.34 1.01 -1.26 -5.07 121.20 120.99 1a94 s ILE 3 Ca 0.04 0.42 -0.12 0.00 0.00 0.00 0.00 60.65 61.00 1a94 s ILE 3 Cb -0.25 -3.94 0.03 0.00 0.01 0.00 0.00 42.46 38.31 1a94 s ILE 3 CO 0.06 -0.17 1.11 0.42 0.00 0.00 0.00 174.94 176.36 1a94 s THR 4 N 2.38 3.25 -0.29 2.92 -4.23 -1.26 -5.02 115.64 113.39 1a94 s THR 4 Ca 0.19 0.40 0.10 0.00 -1.18 0.00 0.00 61.69 61.20 1a94 s THR 4 Cb -0.15 -3.35 0.52 0.00 1.34 0.00 0.00 72.50 70.86 1a94 s THR 4 CO 0.13 -0.53 1.49 0.18 -0.54 0.00 0.00 174.62 175.35 1a94 n LEU 5 N -3.13 4.28 0.04 4.79 4.77 -1.26 -4.56 117.00 121.93 1a94 n LEU 5 Ca 0.07 -3.66 -0.08 0.00 -0.03 0.00 0.00 56.01 52.31 1a94 n LEU 5 Cb 0.57 -0.64 0.07 0.00 -2.33 0.00 0.00 43.42 41.09 1a94 n LEU 5 CO 0.57 1.16 0.45 -0.50 -1.33 0.00 0.00 177.39 177.75 1a94 h TRP 6 N 1.11 0.55 -1.73 -1.77 4.06 -2.05 -3.43 115.95 112.69 1a94 h TRP 6 Ca 0.22 -0.21 -0.52 0.00 2.06 0.00 0.00 58.89 60.44 1a94 h TRP 6 Cb 1.72 -0.10 -0.06 0.00 -1.00 0.00 0.00 29.16 29.73 1a94 h TRP 6 CO 1.00 0.93 -0.47 0.15 -3.56 0.00 0.00 178.44 176.49 1a94 s LYS 7 N -3.84 2.48 0.27 0.49 1.02 -1.26 -5.08 119.74 113.82 1a94 s LYS 7 Ca -0.06 -1.52 -0.30 0.00 0.02 0.00 0.00 55.97 54.11 1a94 s LYS 7 Cb 0.11 -2.28 -0.10 0.00 -0.52 0.00 0.00 37.83 35.04 1a94 s LYS 7 CO 0.83 -0.01 1.42 1.03 -0.92 0.00 0.00 175.35 177.69 1a94 s ARG 8 N -3.97 4.28 -1.25 1.68 0.52 -1.26 -4.90 118.95 114.04 1a94 s ARG 8 Ca 0.42 2.30 -0.20 0.00 -0.52 0.00 0.00 55.73 57.73 1a94 s ARG 8 Cb -0.03 -3.09 -0.00 0.00 0.52 0.00 0.00 34.95 32.35 1a94 s ARG 8 CO 0.25 -0.38 1.83 -1.25 0.02 0.00 0.00 175.30 175.77 1a94 s PRO 9 N -0.74 3.32 0.05 3.54 0.04 -1.26 -4.95 135.00 135.00 1a94 s PRO 9 Ca 0.57 -1.64 -0.20 0.00 0.04 0.00 0.00 61.00 59.77 1a94 s PRO 9 Cb -0.42 -5.41 -0.06 0.00 0.04 0.00 0.00 34.50 28.65 1a94 s PRO 9 CO 0.46 -3.04 0.58 -0.51 0.04 0.00 0.00 177.00 174.54 1a94 s LEU 10 N 7.28 4.49 0.04 -3.56 2.01 -1.26 -2.00 118.68 125.68 1a94 s LEU 10 Ca 0.60 1.24 0.02 0.00 0.01 0.00 0.00 54.13 56.00 1a94 s LEU 10 Cb 0.02 -2.91 -0.02 0.00 0.01 0.00 0.00 46.19 43.28 1a94 s LEU 10 CO 0.10 0.21 -0.07 0.54 1.01 0.00 0.00 176.35 178.15 1a94 s VAL 11 N -0.79 0.47 0.04 -1.59 0.11 0.59 -4.95 120.40 114.27 1a94 s VAL 11 Ca 0.30 -1.03 -0.20 0.00 -2.93 0.00 0.00 61.98 58.12 1a94 s VAL 11 Cb -0.19 -0.54 -0.06 0.00 -1.53 0.00 0.00 36.38 34.05 1a94 s VAL 11 CO 0.19 -0.39 0.60 -0.89 -3.33 0.00 0.00 175.10 171.28 1a94 s THR 12 N -1.35 4.79 0.21 5.04 2.01 -1.26 -0.61 115.64 124.47 1a94 s THR 12 Ca -0.11 1.27 0.07 0.00 0.31 0.00 0.00 61.69 63.23 1a94 s THR 12 Cb -0.10 -3.93 -0.05 0.00 0.01 0.00 0.00 72.50 68.43 1a94 s THR 12 CO 0.00 0.49 -0.11 0.27 -0.69 0.00 0.00 174.62 174.58 1a94 s ILE 13 N -0.67 1.56 -0.22 1.82 -4.36 0.10 -1.40 121.20 118.04 1a94 s ILE 13 Ca 0.30 -2.16 -0.01 0.00 -0.26 0.00 0.00 60.65 58.53 1a94 s ILE 13 Cb -0.19 -2.11 0.06 0.00 1.25 0.00 0.00 42.46 41.47 1a94 s ILE 13 CO 0.19 -0.55 -0.02 -0.75 0.24 0.00 0.00 174.94 174.05 1a94 s LYS 14 N -3.70 1.21 -0.08 0.37 2.20 -0.35 -0.86 119.74 118.53 1a94 s LYS 14 Ca 0.23 -0.74 0.03 0.00 -0.36 0.00 0.00 55.97 55.13 1a94 s LYS 14 Cb 0.01 -2.38 0.00 0.00 -1.51 0.00 0.00 37.83 33.96 1a94 s LYS 14 CO 0.07 -0.61 -0.19 -1.50 -0.36 0.00 0.00 175.35 172.75 1a94 s ILE 15 N 1.59 1.66 -1.68 5.43 2.07 0.18 -2.51 121.20 127.95 1a94 s ILE 15 Ca -0.04 -0.79 0.00 0.00 -1.41 0.00 0.00 60.65 58.41 1a94 s ILE 15 Cb -0.18 -1.46 0.00 0.00 0.13 0.00 0.00 42.46 40.95 1a94 s ILE 15 CO -0.07 0.47 0.00 0.61 -1.91 0.00 0.00 174.94 174.04 1a94 n GLY 16 N 3.59 -0.38 2.31 1.50 0.00 -1.26 0.46 105.19 111.42 1a94 n GLY 16 Ca -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.82 1a94 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a94 n GLY 17 N -0.95 1.71 3.78 -0.02 0.00 -1.26 -5.02 105.19 103.43 1a94 n GLY 17 Ca -0.23 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.43 1a94 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a94 s GLN 18 N -0.23 3.97 -0.03 1.61 -1.52 0.17 -5.08 119.66 118.55 1a94 s GLN 18 Ca 0.00 -0.02 -0.17 0.00 -1.95 0.00 0.00 55.36 53.22 1a94 s GLN 18 Cb 0.00 -3.33 -0.05 0.00 -0.22 0.00 0.00 33.01 29.40 1a94 s GLN 18 CO 0.00 0.46 0.46 -0.51 -0.25 0.00 0.00 175.29 175.45 1a94 s LEU 19 N -0.17 4.41 0.24 2.90 1.43 -1.26 0.51 118.68 126.75 1a94 s LEU 19 Ca 0.14 0.96 -0.04 0.00 -1.03 0.00 0.00 54.13 54.16 1a94 s LEU 19 Cb -0.13 -2.67 -0.02 0.00 0.03 0.00 0.00 46.19 43.40 1a94 s LEU 19 CO 0.03 0.20 0.30 -0.54 0.23 0.00 0.00 176.35 176.57 1a94 s LYS 20 N -0.48 1.44 -0.05 1.70 1.02 -0.04 -4.96 119.74 118.36 1a94 s LYS 20 Ca 0.25 -1.55 0.01 0.00 0.02 0.00 0.00 55.97 54.71 1a94 s LYS 20 Cb -0.17 0.36 -0.03 0.00 -0.52 0.00 0.00 37.83 37.47 1a94 s LYS 20 CO 0.13 -0.54 -0.06 -2.00 -0.92 0.00 0.00 175.35 171.97 1a94 s GLU 21 N -3.93 2.73 0.04 1.68 2.12 -1.26 0.00 118.70 120.08 1a94 s GLU 21 Ca 0.33 -0.58 -0.06 0.00 0.36 0.00 0.00 54.97 55.02 1a94 s GLU 21 Cb 0.03 -2.60 -0.01 0.00 0.26 0.00 0.00 34.13 31.82 1a94 s GLU 21 CO 0.13 0.65 0.10 0.00 -0.54 0.00 0.00 175.26 175.60 1a94 s ALA 22 N -0.88 -0.09 -0.21 6.30 0.00 0.22 -4.50 121.76 122.60 1a94 s ALA 22 Ca 0.14 -0.52 -0.10 0.00 0.00 0.00 0.00 51.96 51.49 1a94 s ALA 22 Cb -0.11 0.25 -0.05 0.00 0.00 0.00 0.00 23.12 23.21 1a94 s ALA 22 CO 0.04 -0.31 0.13 -1.17 0.00 0.00 0.00 175.76 174.44 1a94 s LEU 23 N -2.09 4.10 -0.34 0.00 2.96 -0.02 -0.30 118.68 123.00 1a94 s LEU 23 Ca -0.05 0.16 -0.29 0.00 -0.22 0.00 0.00 54.13 53.73 1a94 s LEU 23 Cb -0.01 -2.07 0.01 0.00 0.50 0.00 0.00 46.19 44.62 1a94 s LEU 23 CO -0.04 0.14 1.20 -0.76 -1.32 0.00 0.00 176.35 175.57 1a94 s LEU 24 N 0.57 3.85 -0.22 -0.68 1.02 -0.84 -1.29 118.68 121.08 1a94 s LEU 24 Ca 0.07 1.02 0.01 0.00 0.02 0.00 0.00 54.13 55.25 1a94 s LEU 24 Cb -0.12 -3.54 0.05 0.00 0.02 0.00 0.00 46.19 42.60 1a94 s LEU 24 CO 0.00 -1.05 -0.09 -0.62 0.02 0.00 0.00 176.35 174.61 1a94 s ASP 25 N 2.38 3.75 0.00 2.29 2.15 -0.64 -4.81 116.67 121.78 1a94 s ASP 25 Ca 0.51 -1.07 0.27 0.00 0.43 0.00 0.00 52.55 52.69 1a94 s ASP 25 Cb -0.13 -1.29 1.28 0.00 -0.30 0.00 0.00 42.92 42.48 1a94 s ASP 25 CO 0.22 -0.18 1.90 0.35 -0.17 0.00 0.00 175.17 177.29 1a94 n THR 26 N 4.62 0.15 0.56 1.71 -2.24 -1.26 -2.72 114.28 115.10 1a94 n THR 26 Ca -0.14 0.04 0.11 0.00 -2.27 0.00 0.00 64.05 61.78 1a94 n THR 26 Cb 0.45 -0.59 0.27 0.00 -2.10 0.00 0.00 70.33 68.36 1a94 n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a94 n GLY 27 N 1.09 1.27 3.56 3.38 0.00 -1.26 -4.86 105.19 108.37 1a94 n GLY 27 Ca 0.11 -0.61 -0.34 0.00 0.00 0.00 0.00 46.02 45.18 1a94 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a94 s ALA 28 N -1.52 3.13 0.13 4.61 0.00 -1.10 -4.98 121.76 122.03 1a94 s ALA 28 Ca 0.36 -0.80 -0.03 0.00 0.00 0.00 0.00 51.96 51.49 1a94 s ALA 28 Cb 0.20 -1.60 -0.10 0.00 0.00 0.00 0.00 23.12 21.62 1a94 s ALA 28 CO 0.28 0.29 1.30 -0.44 0.00 0.00 0.00 175.76 177.19 1a94 h ASP 29 N 6.38 0.46 -0.65 0.00 3.32 -1.89 -0.49 116.42 123.56 1a94 h ASP 29 Ca -0.36 -0.38 -0.67 0.00 0.02 0.00 0.00 57.03 55.64 1a94 h ASP 29 Cb 1.19 -0.14 -0.13 0.00 0.22 0.00 0.00 39.33 40.46 1a94 h ASP 29 CO 0.63 1.20 -0.51 -1.81 -1.72 0.00 0.00 179.24 177.03 1a94 s ASP 30 N -7.06 3.97 -0.24 6.45 1.01 -1.26 -1.65 116.67 117.89 1a94 s ASP 30 Ca -0.05 -1.69 -0.02 0.00 0.71 0.00 0.00 52.55 51.50 1a94 s ASP 30 Cb 0.09 0.62 0.02 0.00 1.01 0.00 0.00 42.92 44.66 1a94 s ASP 30 CO 0.86 -0.91 -0.06 -0.89 0.21 0.00 0.00 175.17 174.38 1a94 s THR 31 N -2.94 2.91 -0.13 -1.27 2.01 -1.26 -2.67 115.64 112.29 1a94 s THR 31 Ca 0.05 -0.97 0.03 0.00 0.31 0.00 0.00 61.69 61.11 1a94 s THR 31 Cb 0.01 -2.46 0.01 0.00 0.01 0.00 0.00 72.50 70.07 1a94 s THR 31 CO 0.03 0.22 -0.22 0.54 -0.69 0.00 0.00 174.62 174.51 1a94 s VAL 32 N 1.34 2.11 0.02 3.82 0.11 -0.66 -0.16 120.40 126.97 1a94 s VAL 32 Ca 0.01 -0.98 0.06 0.00 -2.93 0.00 0.00 61.98 58.14 1a94 s VAL 32 Cb -0.16 -1.83 -0.03 0.00 -1.53 0.00 0.00 36.38 32.83 1a94 s VAL 32 CO -0.05 0.55 -0.17 -0.63 -3.33 0.00 0.00 175.10 171.48 1a94 s ILE 33 N 0.67 2.86 0.85 7.04 -1.09 0.46 -0.28 121.20 131.71 1a94 s ILE 33 Ca -0.11 -1.05 -0.13 0.00 -2.23 0.00 0.00 60.65 57.13 1a94 s ILE 33 Cb -0.16 -2.18 0.06 0.00 -1.58 0.00 0.00 42.46 38.60 1a94 s ILE 33 CO 0.01 0.41 0.82 -1.84 -1.23 0.00 0.00 174.94 173.12 1a94 n GLU 34 N 1.77 -0.04 -1.61 2.79 0.28 -1.25 -0.94 120.64 121.63 1a94 n GLU 34 Ca -0.16 0.05 -0.51 0.00 -0.16 0.00 0.00 57.16 56.38 1a94 n GLU 34 Cb 0.52 -2.14 -0.06 0.00 1.43 0.00 0.00 31.44 31.20 1a94 n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1a94 n GLU 35 N -2.46 1.36 -3.66 3.44 -0.58 -1.07 -4.47 120.64 113.20 1a94 n GLU 35 Ca 0.11 0.49 -0.08 0.00 -0.42 0.00 0.00 57.16 57.26 1a94 n GLU 35 Cb 0.51 -2.17 -0.02 0.00 -0.57 0.00 0.00 31.44 29.20 1a94 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a94 s MET 36 N 0.83 1.37 -0.15 3.49 0.23 -1.26 -5.01 119.30 118.80 1a94 s MET 36 Ca 0.84 -0.67 -0.18 0.00 -1.03 0.00 0.00 55.69 54.66 1a94 s MET 36 Cb -0.90 0.53 -0.04 0.00 -1.53 0.00 0.00 34.83 32.88 1a94 s MET 36 CO 0.46 -0.62 0.47 -1.12 -2.03 0.00 0.00 175.02 172.19 1a94 s SER 37 N -2.81 6.61 -0.07 -1.18 0.01 -1.26 -5.05 113.70 109.95 1a94 s SER 37 Ca 0.08 0.72 0.02 0.00 1.31 0.00 0.00 55.95 58.08 1a94 s SER 37 Cb -0.03 -2.28 0.02 0.00 0.21 0.00 0.00 66.02 63.94 1a94 s SER 37 CO -0.02 -0.06 -0.10 -0.76 0.41 0.00 0.00 173.24 172.72 1a94 s LEU 38 N 1.00 1.50 0.32 2.44 1.43 -1.26 -5.01 118.68 119.10 1a94 s LEU 38 Ca 0.24 -0.25 -0.29 0.00 -1.03 0.00 0.00 54.13 52.80 1a94 s LEU 38 Cb -0.15 -0.72 -0.10 0.00 0.03 0.00 0.00 46.19 45.24 1a94 s LEU 38 CO 0.09 -0.01 1.38 -2.84 0.23 0.00 0.00 176.35 175.20 1a94 s PRO 39 N 0.86 4.29 0.00 1.29 0.02 -1.26 -4.90 135.00 135.30 1a94 s PRO 39 Ca -0.11 2.30 0.00 0.00 0.02 0.00 0.00 61.00 63.21 1a94 s PRO 39 Cb -0.15 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.31 1a94 s PRO 39 CO 0.01 -0.31 0.00 0.41 -0.33 0.00 0.00 177.00 176.78 1a94 n GLY 40 N 1.12 1.91 3.87 0.52 0.00 -1.26 -5.06 105.19 106.29 1a94 n GLY 40 Ca 0.02 -2.07 -0.31 0.00 0.00 0.00 0.00 46.02 43.67 1a94 n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1a94 s ARG 41 N -1.51 3.81 -0.19 1.61 3.52 -1.26 -5.08 118.95 119.85 1a94 s ARG 41 Ca 0.00 0.54 -0.18 0.00 -0.13 0.00 0.00 55.73 55.97 1a94 s ARG 41 Cb 0.00 -2.36 0.05 0.00 -1.56 0.00 0.00 34.95 31.08 1a94 s ARG 41 CO 0.00 -0.06 0.51 1.67 -0.81 0.00 0.00 175.30 176.61 1a94 s TRP 42 N -2.40 -0.57 -0.13 5.12 1.48 -1.26 -4.62 118.94 116.57 1a94 s TRP 42 Ca 0.52 1.38 -0.02 0.00 -1.06 0.00 0.00 56.10 56.92 1a94 s TRP 42 Cb -0.10 0.19 -0.03 0.00 -1.16 0.00 0.00 33.47 32.38 1a94 s TRP 42 CO 0.31 -0.27 -0.06 -1.21 -4.06 0.00 0.00 176.95 171.66 1a94 s GLU 43 N 0.28 3.44 0.12 3.25 8.01 -0.50 -4.81 118.70 128.50 1a94 s GLU 43 Ca -0.00 -0.55 -0.31 0.00 0.01 0.00 0.00 54.97 54.12 1a94 s GLU 43 Cb -0.04 -2.80 -0.09 0.00 -4.31 0.00 0.00 34.13 26.89 1a94 s GLU 43 CO 0.01 0.33 1.60 -1.25 0.01 0.00 0.00 175.26 175.95 1a94 s PRO 44 N 0.12 4.21 0.24 0.39 0.04 -1.26 0.28 135.00 139.02 1a94 s PRO 44 Ca -0.02 2.34 0.01 0.00 0.04 0.00 0.00 61.00 63.36 1a94 s PRO 44 Cb -0.14 -3.35 -0.04 0.00 0.04 0.00 0.00 34.50 31.01 1a94 s PRO 44 CO 0.03 -0.65 0.12 0.15 0.04 0.00 0.00 177.00 176.69 1a94 s LYS 45 N 1.78 1.36 -0.02 4.56 -0.14 -0.20 -4.90 119.74 122.18 1a94 s LYS 45 Ca 0.71 -1.74 0.03 0.00 -1.36 0.00 0.00 55.97 53.62 1a94 s LYS 45 Cb -0.42 -0.02 -0.00 0.00 -1.68 0.00 0.00 37.83 35.71 1a94 s LYS 45 CO 0.32 -0.36 -0.12 1.41 -0.76 0.00 0.00 175.35 175.84 1a94 s MET 46 N -4.04 1.14 0.11 1.68 -2.45 -1.26 0.01 119.30 114.48 1a94 s MET 46 Ca 0.38 -0.40 0.02 0.00 -1.25 0.00 0.00 55.69 54.44 1a94 s MET 46 Cb 0.07 -1.05 -0.04 0.00 1.25 0.00 0.00 34.83 35.06 1a94 s MET 46 CO 0.14 0.18 -0.08 0.96 1.05 0.00 0.00 175.02 177.27 1a94 s ILE 47 N 0.03 0.82 0.21 10.11 -4.36 -0.79 -4.97 121.20 122.25 1a94 s ILE 47 Ca -0.01 -1.95 0.05 0.00 -0.26 0.00 0.00 60.65 58.48 1a94 s ILE 47 Cb -0.08 -1.70 -0.05 0.00 1.25 0.00 0.00 42.46 41.88 1a94 s ILE 47 CO 0.01 -0.83 -0.07 -0.83 0.24 0.00 0.00 174.94 173.45 1a94 s GLY 48 N -3.04 1.41 0.00 6.27 0.00 -1.26 -0.59 107.32 110.11 1a94 s GLY 48 Ca 0.13 -1.68 0.00 0.00 0.00 0.00 0.00 44.72 43.17 1a94 s GLY 48 CO -0.03 -1.69 0.00 0.61 0.00 0.00 0.00 173.10 171.99 1a94 n GLY 49 N -0.37 3.55 0.44 0.20 0.00 0.11 -4.95 105.19 104.16 1a94 n GLY 49 Ca -0.07 -0.98 -0.13 0.00 0.00 0.00 0.00 46.02 44.84 1a94 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1a94 h ILE 50 N 0.10 0.03 0.00 -0.61 6.09 -2.01 -1.61 117.51 119.49 1a94 h ILE 50 Ca 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.49 1a94 h ILE 50 Cb 0.00 0.03 0.00 0.00 0.47 0.00 0.00 36.82 37.32 1a94 h ILE 50 CO 0.00 0.00 0.00 1.23 -3.07 0.00 0.00 178.15 176.31 1a94 h GLY 51 N -0.37 0.00 0.00 8.18 0.00 -2.03 -3.48 103.07 105.36 1a94 h GLY 51 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.42 1a94 h GLY 51 CO -0.60 0.00 0.00 0.61 0.00 0.00 0.00 176.54 176.55 1a94 n GLY 52 N 0.34 0.42 3.83 4.60 0.00 -0.61 -5.12 105.19 108.65 1a94 n GLY 52 Ca 0.02 -1.38 -0.36 0.00 0.00 0.00 0.00 46.02 44.30 1a94 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1a94 s PHE 53 N -4.00 3.50 0.08 1.61 0.40 -1.26 0.04 117.98 118.35 1a94 s PHE 53 Ca 0.00 0.44 0.06 0.00 -0.60 0.00 0.00 56.93 56.83 1a94 s PHE 53 Cb 0.00 -1.92 -0.03 0.00 0.51 0.00 0.00 43.02 41.58 1a94 s PHE 53 CO 0.00 0.66 -0.16 0.96 0.70 0.00 0.00 175.22 177.38 1a94 s ILE 54 N -0.92 1.30 -0.04 0.64 -4.36 0.24 -4.97 121.20 113.09 1a94 s ILE 54 Ca 0.14 -1.40 -0.24 0.00 -0.26 0.00 0.00 60.65 58.90 1a94 s ILE 54 Cb -0.12 -1.24 -0.04 0.00 1.25 0.00 0.00 42.46 42.31 1a94 s ILE 54 CO 0.03 -0.19 0.71 -0.54 0.24 0.00 0.00 174.94 175.19 1a94 s LYS 55 N -1.85 4.44 0.19 0.37 1.02 -1.26 -1.88 119.74 120.78 1a94 s LYS 55 Ca 0.01 0.91 0.04 0.00 0.02 0.00 0.00 55.97 56.96 1a94 s LYS 55 Cb -0.10 -3.42 -0.05 0.00 -0.52 0.00 0.00 37.83 33.74 1a94 s LYS 55 CO 0.03 0.13 -0.05 0.14 -0.92 0.00 0.00 175.35 174.67 1a94 s VAL 56 N 0.57 1.15 -0.18 3.17 -7.23 0.10 -4.49 120.40 113.48 1a94 s VAL 56 Ca 0.37 -2.06 -0.10 0.00 -1.81 0.00 0.00 61.98 58.39 1a94 s VAL 56 Cb -0.18 -2.12 -0.05 0.00 0.56 0.00 0.00 36.38 34.59 1a94 s VAL 56 CO 0.19 -0.52 0.14 -0.13 -0.31 0.00 0.00 175.10 174.47 1a94 s ARG 57 N -3.80 4.05 -0.27 4.82 0.52 -0.20 -1.03 118.95 123.05 1a94 s ARG 57 Ca 0.23 -0.18 -0.09 0.00 -0.52 0.00 0.00 55.73 55.18 1a94 s ARG 57 Cb 0.04 -3.38 -0.03 0.00 0.52 0.00 0.00 34.95 32.10 1a94 s ARG 57 CO 0.05 0.39 0.11 -1.14 0.02 0.00 0.00 175.30 174.73 1a94 s GLN 58 N 0.10 3.68 -0.14 3.54 0.74 0.14 -1.29 119.66 126.43 1a94 s GLN 58 Ca 0.10 -0.47 -0.03 0.00 0.05 0.00 0.00 55.36 55.01 1a94 s GLN 58 Cb -0.11 -3.44 -0.03 0.00 1.10 0.00 0.00 33.01 30.52 1a94 s GLN 58 CO -0.00 -0.22 -0.03 0.71 -0.55 0.00 0.00 175.29 175.20 1a94 s TYR 59 N 1.65 3.05 0.27 1.67 1.51 -0.57 -1.41 117.35 123.51 1a94 s TYR 59 Ca 0.06 -0.17 0.06 0.00 -1.01 0.00 0.00 57.07 56.02 1a94 s TYR 59 Cb -0.16 -1.92 -0.03 0.00 -0.11 0.00 0.00 41.96 39.75 1a94 s TYR 59 CO 0.06 0.09 0.35 -0.51 -1.11 0.00 0.00 175.55 174.43 1a94 s ASP 60 N 0.05 6.05 -0.95 2.29 1.01 -1.26 -1.08 116.67 122.77 1a94 s ASP 60 Ca 0.01 -0.07 -0.12 0.00 0.71 0.00 0.00 52.55 53.07 1a94 s ASP 60 Cb -0.13 -1.60 0.02 0.00 1.01 0.00 0.00 42.92 42.21 1a94 s ASP 60 CO 0.02 -0.15 0.23 0.00 0.21 0.00 0.00 175.17 175.48 1a94 n GLN 61 N -1.41 -0.71 -3.53 8.23 1.13 -1.18 -4.84 117.38 115.07 1a94 n GLN 61 Ca -0.07 -0.03 -0.38 0.00 -1.94 0.00 0.00 57.00 54.58 1a94 n GLN 61 Cb 0.58 -1.93 -0.06 0.00 0.11 0.00 0.00 30.24 28.94 1a94 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1a94 s ILE 62 N -3.97 5.07 0.02 5.09 -1.09 0.87 -4.65 121.20 122.53 1a94 s ILE 62 Ca 0.17 0.78 -0.26 0.00 -2.23 0.00 0.00 60.65 59.10 1a94 s ILE 62 Cb -0.09 -3.68 -0.05 0.00 -1.58 0.00 0.00 42.46 37.05 1a94 s ILE 62 CO 0.68 0.57 0.83 -0.63 -1.23 0.00 0.00 174.94 175.16 1a94 s ILE 63 N -1.09 4.79 -0.13 2.92 1.01 -1.26 -0.88 121.20 126.56 1a94 s ILE 63 Ca 0.23 1.75 -0.09 0.00 0.00 0.00 0.00 60.65 62.55 1a94 s ILE 63 Cb -0.16 -4.17 0.05 0.00 0.01 0.00 0.00 42.46 38.18 1a94 s ILE 63 CO 0.13 0.29 0.33 -0.51 0.00 0.00 0.00 174.94 175.18 1a94 s ILE 64 N 0.35 -0.02 -0.25 2.92 2.07 0.64 -4.51 121.20 122.40 1a94 s ILE 64 Ca 0.42 0.08 -0.08 0.00 -1.41 0.00 0.00 60.65 59.67 1a94 s ILE 64 Cb -0.20 -0.49 -0.03 0.00 0.13 0.00 0.00 42.46 41.87 1a94 s ILE 64 CO 0.24 0.03 0.08 -0.70 -1.91 0.00 0.00 174.94 172.68 1a94 s GLU 65 N 0.96 3.68 -0.33 3.50 2.12 -1.04 -0.56 118.70 127.04 1a94 s GLU 65 Ca -0.06 -0.46 -0.04 0.00 0.36 0.00 0.00 54.97 54.76 1a94 s GLU 65 Cb -0.07 -3.35 0.05 0.00 0.26 0.00 0.00 34.13 31.02 1a94 s GLU 65 CO -0.07 -0.18 0.07 0.42 -0.54 0.00 0.00 175.26 174.96 1a94 s ILE 66 N 1.61 3.43 -1.53 -3.70 1.01 0.14 -1.21 121.20 120.96 1a94 s ILE 66 Ca 0.06 -1.30 -0.14 0.00 0.00 0.00 0.00 60.65 59.28 1a94 s ILE 66 Cb -0.15 -2.98 0.09 0.00 0.01 0.00 0.00 42.46 39.42 1a94 s ILE 66 CO 0.04 -0.19 0.94 0.00 0.00 0.00 0.00 174.94 175.74 1a94 n ALA 67 N 4.72 -1.25 0.00 9.38 0.00 -0.49 -0.83 120.51 132.03 1a94 n ALA 67 Ca -0.12 0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.51 1a94 n ALA 67 Cb 0.44 -4.37 0.00 0.00 0.00 0.00 0.00 19.45 15.51 1a94 n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a94 n GLY 68 N -1.65 3.22 3.79 0.00 0.00 -1.26 -5.01 105.19 104.27 1a94 n GLY 68 Ca 0.04 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.67 1a94 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a94 s HIS 69 N -2.06 3.73 0.21 1.61 4.02 -0.01 -5.04 115.29 117.75 1a94 s HIS 69 Ca 0.00 1.16 -0.01 0.00 1.02 0.00 0.00 55.06 57.23 1a94 s HIS 69 Cb 0.00 -2.49 -0.04 0.00 -1.02 0.00 0.00 32.58 29.03 1a94 s HIS 69 CO 0.00 0.50 0.40 0.21 1.02 0.00 0.00 174.74 176.87 1a94 s LYS 70 N -0.69 3.53 0.05 1.40 2.20 -1.26 0.28 119.74 125.24 1a94 s LYS 70 Ca 0.28 -0.33 -0.15 0.00 -0.36 0.00 0.00 55.97 55.42 1a94 s LYS 70 Cb -0.18 -2.82 0.02 0.00 -1.51 0.00 0.00 37.83 33.34 1a94 s LYS 70 CO 0.16 0.38 0.33 0.00 -0.36 0.00 0.00 175.35 175.86 1a94 s ALA 71 N -1.89 -0.75 -0.21 3.13 0.00 0.28 -4.74 121.76 117.57 1a94 s ALA 71 Ca 0.39 0.06 -0.03 0.00 0.00 0.00 0.00 51.96 52.38 1a94 s ALA 71 Cb -0.11 0.33 0.07 0.00 0.00 0.00 0.00 23.12 23.41 1a94 s ALA 71 CO 0.29 -0.43 0.06 0.42 0.00 0.00 0.00 175.76 176.11 1a94 s ILE 72 N -2.57 0.37 0.00 0.00 1.01 -1.26 -0.26 121.20 118.50 1a94 s ILE 72 Ca -0.05 -0.57 0.00 0.00 0.00 0.00 0.00 60.65 60.03 1a94 s ILE 72 Cb -0.01 -0.99 0.00 0.00 0.01 0.00 0.00 42.46 41.48 1a94 s ILE 72 CO -0.03 -0.32 0.00 0.61 0.00 0.00 0.00 174.94 175.20 1a94 n GLY 73 N 5.10 1.43 3.76 6.18 0.00 -0.06 -4.80 105.19 116.81 1a94 n GLY 73 Ca -0.08 -0.72 -0.40 0.00 0.00 0.00 0.00 46.02 44.83 1a94 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a94 s THR 74 N -2.38 3.40 -0.04 2.61 2.01 -1.26 -0.09 115.64 119.88 1a94 s THR 74 Ca 0.00 1.38 -0.00 0.00 0.31 0.00 0.00 61.69 63.37 1a94 s THR 74 Cb 0.00 -3.86 0.03 0.00 0.01 0.00 0.00 72.50 68.68 1a94 s THR 74 CO 0.00 0.30 0.01 -0.69 -0.69 0.00 0.00 174.62 173.55 1a94 s VAL 75 N -1.21 0.21 -0.13 3.82 1.01 -0.24 -4.57 120.40 119.29 1a94 s VAL 75 Ca 0.46 0.13 -0.07 0.00 0.00 0.00 0.00 61.98 62.50 1a94 s VAL 75 Cb -0.32 -0.33 -0.04 0.00 0.00 0.00 0.00 36.38 35.68 1a94 s VAL 75 CO 0.41 0.18 0.12 -0.76 0.00 0.00 0.00 175.10 175.05 1a94 s LEU 76 N 1.40 4.23 -0.11 3.92 1.43 0.78 -1.52 118.68 128.81 1a94 s LEU 76 Ca -0.04 0.37 0.02 0.00 -1.03 0.00 0.00 54.13 53.45 1a94 s LEU 76 Cb -0.13 -2.04 0.01 0.00 0.03 0.00 0.00 46.19 44.06 1a94 s LEU 76 CO -0.03 0.35 -0.18 -0.69 0.23 0.00 0.00 176.35 176.04 1a94 s VAL 77 N -0.70 1.72 0.00 -1.59 1.01 -0.42 -0.40 120.40 120.02 1a94 s VAL 77 Ca 0.13 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.33 1a94 s VAL 77 Cb -0.12 -1.54 0.00 0.00 0.00 0.00 0.00 36.38 34.72 1a94 s VAL 77 CO 0.03 0.48 0.00 0.61 0.00 0.00 0.00 175.10 176.22 1a94 n GLY 78 N 4.05 0.87 2.46 4.51 0.00 -0.12 -1.03 105.19 115.92 1a94 n GLY 78 Ca -0.20 -0.77 -0.36 0.00 0.00 0.00 0.00 46.02 44.69 1a94 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1a94 n PRO 79 N 0.00 3.20 -3.30 1.61 -0.05 -1.26 -2.59 135.00 132.61 1a94 n PRO 79 Ca 0.00 -2.10 -0.37 0.00 -0.05 0.00 0.00 63.50 60.97 1a94 n PRO 79 Cb 0.00 -2.81 -0.06 0.00 -0.05 0.00 0.00 33.50 30.58 1a94 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.05 0.00 0.00 175.50 175.37 1a94 s THR 80 N 2.65 4.78 0.40 0.52 -1.32 -1.26 -4.97 115.64 116.44 1a94 s THR 80 Ca 0.61 1.07 0.25 0.00 -1.21 0.00 0.00 61.69 62.40 1a94 s THR 80 Cb 0.16 -3.83 0.26 0.00 -1.51 0.00 0.00 72.50 67.58 1a94 s THR 80 CO -0.05 0.42 2.03 1.55 -2.21 0.00 0.00 174.62 176.36 1a94 h PRO 81 N 4.11 0.00 -3.71 7.08 0.13 -1.99 -3.45 132.00 134.16 1a94 h PRO 81 Ca -0.49 0.00 -0.12 0.00 -0.87 0.00 0.00 66.00 64.52 1a94 h PRO 81 Cb 1.21 0.00 -0.18 0.00 0.13 0.00 0.00 31.00 32.16 1a94 h PRO 81 CO 0.64 0.15 -0.48 0.54 -0.23 0.00 0.00 178.00 178.63 1a94 s VAL 82 N -4.21 0.12 0.05 1.56 0.11 -1.26 -5.10 120.40 111.67 1a94 s VAL 82 Ca -0.03 -1.01 -0.30 0.00 -2.93 0.00 0.00 61.98 57.71 1a94 s VAL 82 Cb 0.13 -0.89 -0.05 0.00 -1.53 0.00 0.00 36.38 34.05 1a94 s VAL 82 CO 0.61 -0.56 1.16 0.20 -3.33 0.00 0.00 175.10 173.18 1a94 s ASN 83 N -2.09 7.12 -0.05 3.54 0.01 -1.26 -4.79 114.94 117.43 1a94 s ASN 83 Ca -0.05 1.95 0.05 0.00 -0.71 0.00 0.00 52.86 54.09 1a94 s ASN 83 Cb -0.01 -2.58 -0.00 0.00 0.41 0.00 0.00 41.25 39.07 1a94 s ASN 83 CO -0.04 -0.44 -0.19 -0.63 -1.51 0.00 0.00 177.10 174.28 1a94 s ILE 84 N 1.11 1.61 -0.36 0.60 1.01 0.62 -0.84 121.20 124.95 1a94 s ILE 84 Ca 0.57 -0.81 -0.11 0.00 0.00 0.00 0.00 60.65 60.31 1a94 s ILE 84 Cb -0.28 -1.38 0.02 0.00 0.01 0.00 0.00 42.46 40.83 1a94 s ILE 84 CO 0.29 0.46 0.20 -0.63 0.00 0.00 0.00 174.94 175.25 1a94 s ILE 85 N 0.04 4.66 0.13 2.92 -1.09 -0.41 -1.65 121.20 125.79 1a94 s ILE 85 Ca -0.05 -0.70 -0.01 0.00 -2.23 0.00 0.00 60.65 57.66 1a94 s ILE 85 Cb -0.13 -3.53 0.03 0.00 -1.58 0.00 0.00 42.46 37.25 1a94 s ILE 85 CO 0.03 -0.15 0.18 0.61 -1.23 0.00 0.00 174.94 174.38 1a94 n GLY 86 N 5.01 0.09 0.20 6.18 0.00 -1.09 -1.62 105.19 113.96 1a94 n GLY 86 Ca -0.12 -1.87 0.04 0.00 0.00 0.00 0.00 46.02 44.06 1a94 n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1a94 h ARG 87 N 0.00 0.00 -0.74 1.61 3.08 -0.96 -0.78 114.38 116.59 1a94 h ARG 87 Ca -0.06 0.00 0.06 0.00 0.07 0.00 0.00 59.98 60.05 1a94 h ARG 87 Cb 0.19 0.00 -0.05 0.00 0.08 0.00 0.00 29.97 30.20 1a94 h ARG 87 CO 0.05 0.31 0.49 -2.95 -1.07 0.00 0.00 179.97 176.80 1a94 h ASN 88 N 0.00 0.69 0.26 7.04 -1.07 -1.58 -2.40 115.58 118.52 1a94 h ASN 88 Ca -0.00 0.00 -0.34 0.00 0.07 0.00 0.00 56.30 56.03 1a94 h ASN 88 Cb 0.56 -0.15 -0.04 0.00 -2.07 0.00 0.00 38.32 36.62 1a94 h ASN 88 CO 0.04 0.45 -1.97 0.18 0.07 0.00 0.00 177.43 176.20 1a94 n LEU 89 N -4.48 1.49 0.17 6.14 4.77 -1.09 -4.21 117.00 119.79 1a94 n LEU 89 Ca 0.11 0.24 0.04 0.00 -0.03 0.00 0.00 56.01 56.36 1a94 n LEU 89 Cb 0.21 -0.28 0.46 0.00 -2.33 0.00 0.00 43.42 41.47 1a94 n LEU 89 CO 0.34 0.60 0.92 -0.07 -1.33 0.00 0.00 177.39 177.85 1a94 h LEU 90 N 0.02 0.12 -0.83 2.23 3.38 -1.06 -2.25 115.31 116.93 1a94 h LEU 90 Ca -0.40 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.44 1a94 h LEU 90 Cb 2.04 -0.03 -0.01 0.00 0.09 0.00 0.00 40.66 42.75 1a94 h LEU 90 CO 0.06 0.27 -0.38 0.71 0.09 0.00 0.00 178.44 179.18 1a94 h THR 91 N 0.13 1.30 -0.20 0.22 1.35 -1.62 -2.19 112.91 111.91 1a94 h THR 91 Ca 0.03 -1.51 -0.05 0.00 -0.55 0.00 0.00 66.41 64.33 1a94 h THR 91 Cb 0.31 1.58 -0.01 0.00 -1.73 0.00 0.00 68.15 68.30 1a94 h THR 91 CO 0.02 0.46 -0.10 1.56 -0.25 0.00 0.00 175.52 177.22 1a94 h GLN 92 N 0.34 0.31 -0.48 4.72 4.20 -1.58 -2.26 115.11 120.36 1a94 h GLN 92 Ca 0.03 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.67 1a94 h GLN 92 Cb 0.83 -0.04 0.00 0.00 0.30 0.00 0.00 27.48 28.57 1a94 h GLN 92 CO 0.07 0.42 0.00 0.44 -0.67 0.00 0.00 178.83 179.09 1a94 n ILE 93 N -4.28 0.64 -3.44 2.54 -5.35 -1.05 -4.96 119.36 103.47 1a94 n ILE 93 Ca -0.00 -0.73 -0.17 0.00 -0.27 0.00 0.00 62.75 61.58 1a94 n ILE 93 Cb 0.26 0.56 0.09 0.00 -1.74 0.00 0.00 39.64 38.81 1a94 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a94 n GLY 94 N 1.43 -0.37 3.86 3.28 0.00 -0.85 -5.00 105.19 107.53 1a94 n GLY 94 Ca 0.19 0.11 -0.36 0.00 0.00 0.00 0.00 46.02 45.96 1a94 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a94 s ALA 95 N -3.36 3.70 0.17 4.61 0.00 -0.86 -5.05 121.76 120.97 1a94 s ALA 95 Ca 0.03 -0.31 0.01 0.00 0.00 0.00 0.00 51.96 51.69 1a94 s ALA 95 Cb -0.01 -2.33 -0.05 0.00 0.00 0.00 0.00 23.12 20.73 1a94 s ALA 95 CO 0.73 0.53 0.01 0.95 0.00 0.00 0.00 175.76 177.98 1a94 s THR 96 N -1.32 0.56 -0.11 0.00 -4.23 -1.26 -4.76 115.64 104.52 1a94 s THR 96 Ca 0.31 -1.97 -0.03 0.00 -1.18 0.00 0.00 61.69 58.82 1a94 s THR 96 Cb -0.15 -2.11 -0.03 0.00 1.34 0.00 0.00 72.50 71.55 1a94 s THR 96 CO 0.17 -0.47 0.01 -0.76 -0.54 0.00 0.00 174.62 173.03 1a94 s LEU 97 N -3.15 3.60 0.05 4.79 1.43 -1.26 -5.09 118.68 119.05 1a94 s LEU 97 Ca 0.24 0.11 0.04 0.00 -1.03 0.00 0.00 54.13 53.49 1a94 s LEU 97 Cb 0.06 -1.84 -0.02 0.00 0.03 0.00 0.00 46.19 44.42 1a94 s LEU 97 CO 0.04 0.32 -0.12 0.20 0.23 0.00 0.00 176.35 177.02 1a94 s ASN 98 N -0.55 1.38 0.00 2.29 0.01 -1.26 -5.28 114.94 111.53 1a94 s ASN 98 Ca 0.09 -0.54 0.00 0.00 -0.71 0.00 0.00 52.86 51.71 1a94 s ASN 98 Cb -0.12 -0.04 0.00 0.00 0.41 0.00 0.00 41.25 41.50 1a94 s ASN 98 CO 0.02 -0.08 0.00 2.22 -1.51 0.00 0.00 177.10 177.75