#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 3.02 -0.24 0.54 0.74 -1.26 -5.08 119.66 117.38 1a94 s GLN 2 Ca 0.00 -0.89 -0.10 0.00 0.05 0.00 0.00 55.36 54.43 1a94 s GLN 2 Cb 0.00 -3.22 -0.05 0.00 1.10 0.00 0.00 33.01 30.84 1a94 s GLN 2 CO 0.00 -0.41 0.14 0.42 -0.55 0.00 0.00 175.29 174.89 1a94 s ILE 3 N 1.44 5.19 0.73 -2.34 1.01 -1.26 -5.09 121.20 120.89 1a94 s ILE 3 Ca 0.02 0.12 -0.04 0.00 0.00 0.00 0.00 60.65 60.75 1a94 s ILE 3 Cb -0.17 -3.42 0.11 0.00 0.01 0.00 0.00 42.46 38.99 1a94 s ILE 3 CO -0.00 0.36 1.02 0.42 0.00 0.00 0.00 174.94 176.74 1a94 s THR 4 N 1.05 2.23 -0.23 2.92 -4.23 -1.26 -5.04 115.64 111.07 1a94 s THR 4 Ca 0.07 -0.42 0.12 0.00 -1.18 0.00 0.00 61.69 60.27 1a94 s THR 4 Cb -0.14 -2.80 0.46 0.00 1.34 0.00 0.00 72.50 71.36 1a94 s THR 4 CO 0.04 0.00 1.35 0.18 -0.54 0.00 0.00 174.62 175.65 1a94 n LEU 5 N -2.94 3.46 0.22 4.79 4.77 -1.26 -4.56 117.00 121.48 1a94 n LEU 5 Ca 0.12 -3.62 0.09 0.00 -0.03 0.00 0.00 56.01 52.58 1a94 n LEU 5 Cb 0.60 -0.57 0.46 0.00 -2.33 0.00 0.00 43.42 41.59 1a94 n LEU 5 CO 0.46 1.15 0.79 -0.50 -1.33 0.00 0.00 177.39 177.96 1a94 h TRP 6 N 0.97 0.00 -3.15 -1.77 4.06 -2.05 -3.43 115.95 110.58 1a94 h TRP 6 Ca 0.10 0.00 -0.57 0.00 2.06 0.00 0.00 58.89 60.48 1a94 h TRP 6 Cb 1.36 0.00 -0.18 0.00 -1.00 0.00 0.00 29.16 29.34 1a94 h TRP 6 CO 0.74 0.26 -0.79 0.15 -3.56 0.00 0.00 178.44 175.24 1a94 s LYS 7 N -3.75 1.39 0.20 0.49 1.02 -1.26 -5.09 119.74 112.74 1a94 s LYS 7 Ca -0.00 -1.48 -0.33 0.00 0.02 0.00 0.00 55.97 54.18 1a94 s LYS 7 Cb 0.11 -1.53 -0.14 0.00 -0.52 0.00 0.00 37.83 35.76 1a94 s LYS 7 CO 0.65 0.31 1.51 0.54 -0.92 0.00 0.00 175.35 177.44 1a94 n ARG 8 N 0.18 2.13 -2.09 1.68 1.74 -1.26 -4.86 116.66 114.18 1a94 n ARG 8 Ca -0.12 0.76 -0.40 0.00 -0.77 0.00 0.00 57.85 57.32 1a94 n ARG 8 Cb 0.57 -2.49 -0.02 0.00 -1.02 0.00 0.00 32.46 29.50 1a94 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1a94 n PRO 9 N 2.80 2.60 -3.21 5.56 -0.04 -1.26 -4.94 135.00 136.50 1a94 n PRO 9 Ca 0.14 -2.78 -0.39 0.00 -0.04 0.00 0.00 63.50 60.44 1a94 n PRO 9 Cb 0.30 -3.42 -0.06 0.00 -0.04 0.00 0.00 33.50 30.28 1a94 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1a94 s LEU 10 N 4.66 4.48 0.13 1.53 1.02 -1.26 -1.65 118.68 127.58 1a94 s LEU 10 Ca 0.55 1.25 0.00 0.00 0.02 0.00 0.00 54.13 55.95 1a94 s LEU 10 Cb 0.07 -2.95 -0.04 0.00 0.02 0.00 0.00 46.19 43.29 1a94 s LEU 10 CO 0.05 0.18 0.01 -0.69 0.02 0.00 0.00 176.35 175.93 1a94 s VAL 11 N -0.64 0.35 -0.24 -1.59 1.01 0.14 -4.95 120.40 114.47 1a94 s VAL 11 Ca 0.31 -1.92 -0.11 0.00 0.00 0.00 0.00 61.98 60.26 1a94 s VAL 11 Cb -0.19 -1.94 -0.05 0.00 0.00 0.00 0.00 36.38 34.20 1a94 s VAL 11 CO 0.19 -0.60 0.20 -0.89 0.00 0.00 0.00 175.10 174.00 1a94 s THR 12 N -3.87 5.33 0.17 3.92 2.01 -1.26 -1.33 115.64 120.61 1a94 s THR 12 Ca 0.20 0.26 0.08 0.00 0.31 0.00 0.00 61.69 62.54 1a94 s THR 12 Cb 0.07 -3.54 -0.04 0.00 0.01 0.00 0.00 72.50 69.00 1a94 s THR 12 CO -0.00 0.32 -0.07 0.27 -0.69 0.00 0.00 174.62 174.44 1a94 s ILE 13 N 1.20 3.35 -0.32 1.82 -4.36 -0.31 -2.02 121.20 120.56 1a94 s ILE 13 Ca 0.09 -1.55 0.03 0.00 -0.26 0.00 0.00 60.65 58.96 1a94 s ILE 13 Cb -0.14 -2.66 0.09 0.00 1.25 0.00 0.00 42.46 41.00 1a94 s ILE 13 CO 0.06 -0.09 0.03 -0.75 0.24 0.00 0.00 174.94 174.44 1a94 s LYS 14 N -2.79 1.42 -0.03 0.37 2.20 -0.63 -0.09 119.74 120.18 1a94 s LYS 14 Ca 0.25 -1.59 0.06 0.00 -0.36 0.00 0.00 55.97 54.33 1a94 s LYS 14 Cb -0.09 -2.88 -0.02 0.00 -1.51 0.00 0.00 37.83 33.32 1a94 s LYS 14 CO 0.16 -0.88 -0.21 -1.50 -0.36 0.00 0.00 175.35 172.56 1a94 s ILE 15 N 1.10 2.50 -1.38 5.43 2.07 0.17 -2.39 121.20 128.71 1a94 s ILE 15 Ca 0.07 -0.94 0.00 0.00 -1.41 0.00 0.00 60.65 58.38 1a94 s ILE 15 Cb -0.19 -1.92 0.00 0.00 0.13 0.00 0.00 42.46 40.48 1a94 s ILE 15 CO -0.11 0.58 0.00 0.61 -1.91 0.00 0.00 174.94 174.12 1a94 n GLY 16 N 2.40 -0.43 2.95 1.50 0.00 -1.26 0.41 105.19 110.76 1a94 n GLY 16 Ca -0.17 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.85 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 -0.87 1.47 3.56 -0.02 0.00 -1.26 -5.00 105.19 103.06 1a94 n GLY 17 Ca -0.19 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.49 1a94 n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1a94 s GLN 18 N -0.02 2.81 0.07 1.61 0.74 0.17 -5.10 119.66 119.94 1a94 s GLN 18 Ca 0.00 -0.56 -0.20 0.00 0.05 0.00 0.00 55.36 54.64 1a94 s GLN 18 Cb 0.00 -2.60 -0.07 0.00 1.10 0.00 0.00 33.01 31.45 1a94 s GLN 18 CO 0.00 0.62 0.60 -0.51 -0.55 0.00 0.00 175.29 175.45 1a94 s LEU 19 N -0.69 4.52 0.25 3.68 1.43 -1.26 0.46 118.68 127.07 1a94 s LEU 19 Ca 0.10 1.30 0.02 0.00 -1.03 0.00 0.00 54.13 54.52 1a94 s LEU 19 Cb -0.11 -2.96 -0.04 0.00 0.03 0.00 0.00 46.19 43.12 1a94 s LEU 19 CO 0.02 0.23 0.19 -0.54 0.23 0.00 0.00 176.35 176.48 1a94 s LYS 20 N -0.94 1.41 -0.08 1.70 1.02 0.87 -4.94 119.74 118.78 1a94 s LYS 20 Ca 0.30 -1.77 -0.00 0.00 0.02 0.00 0.00 55.97 54.53 1a94 s LYS 20 Cb -0.20 0.29 -0.03 0.00 -0.52 0.00 0.00 37.83 37.38 1a94 s LYS 20 CO 0.20 -0.49 -0.06 -1.21 -0.92 0.00 0.00 175.35 172.87 1a94 s GLU 21 N -3.89 2.92 0.07 1.68 2.02 -1.26 -1.16 118.70 119.08 1a94 s GLU 21 Ca 0.39 -0.53 -0.08 0.00 0.02 0.00 0.00 54.97 54.78 1a94 s GLU 21 Cb 0.05 -2.66 -0.00 0.00 0.10 0.00 0.00 34.13 31.61 1a94 s GLU 21 CO 0.18 0.60 0.17 0.00 0.02 0.00 0.00 175.26 176.23 1a94 s ALA 22 N -0.63 -0.19 -0.21 5.21 0.00 -0.44 -4.47 121.76 121.03 1a94 s ALA 22 Ca 0.10 -0.57 -0.08 0.00 0.00 0.00 0.00 51.96 51.41 1a94 s ALA 22 Cb -0.12 0.40 -0.04 0.00 0.00 0.00 0.00 23.12 23.36 1a94 s ALA 22 CO 0.02 -0.45 0.08 -1.17 0.00 0.00 0.00 175.76 174.24 1a94 s LEU 23 N -2.61 3.74 -0.33 0.00 2.96 -0.53 0.25 118.68 122.16 1a94 s LEU 23 Ca 0.02 0.00 -0.29 0.00 -0.22 0.00 0.00 54.13 53.64 1a94 s LEU 23 Cb 0.03 -1.97 0.01 0.00 0.50 0.00 0.00 46.19 44.76 1a94 s LEU 23 CO -0.09 0.10 1.25 -0.76 -1.32 0.00 0.00 176.35 175.53 1a94 s LEU 24 N 0.82 3.84 -0.24 -0.68 1.02 -0.66 -0.78 118.68 122.00 1a94 s LEU 24 Ca 0.04 1.06 0.02 0.00 0.02 0.00 0.00 54.13 55.27 1a94 s LEU 24 Cb -0.13 -3.54 0.06 0.00 0.02 0.00 0.00 46.19 42.59 1a94 s LEU 24 CO 0.02 -1.09 -0.10 -0.62 0.02 0.00 0.00 176.35 174.58 1a94 s ASP 25 N 2.62 4.12 0.33 2.29 -1.08 -0.51 -4.80 116.67 119.64 1a94 s ASP 25 Ca 0.53 -1.24 0.26 0.00 -0.52 0.00 0.00 52.55 51.58 1a94 s ASP 25 Cb -0.14 -1.44 0.77 0.00 -1.46 0.00 0.00 42.92 40.65 1a94 s ASP 25 CO 0.23 -0.18 1.74 0.71 0.52 0.00 0.00 175.17 178.20 1a94 h THR 26 N 6.65 0.00 -0.48 1.71 1.35 -1.94 -3.19 112.91 117.01 1a94 h THR 26 Ca -0.22 -0.59 0.00 0.00 -0.55 0.00 0.00 66.41 65.05 1a94 h THR 26 Cb 1.06 1.55 0.00 0.00 -1.73 0.00 0.00 68.15 69.03 1a94 h THR 26 CO 0.47 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.35 1a94 n GLY 27 N 0.88 2.00 3.27 5.82 0.00 -1.26 -4.83 105.19 111.07 1a94 n GLY 27 Ca 0.04 -0.62 -0.32 0.00 0.00 0.00 0.00 46.02 45.12 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 -1.74 2.32 -0.06 4.61 0.00 -1.20 -5.00 121.76 120.69 1a94 s ALA 28 Ca 0.37 -0.95 0.16 0.00 0.00 0.00 0.00 51.96 51.55 1a94 s ALA 28 Cb 0.24 -0.95 0.23 0.00 0.00 0.00 0.00 23.12 22.64 1a94 s ALA 28 CO 0.18 0.27 1.52 -0.44 0.00 0.00 0.00 175.76 177.29 1a94 h ASP 29 N 6.72 0.00 -1.49 0.00 3.32 -1.89 -0.42 116.42 122.67 1a94 h ASP 29 Ca -0.21 0.00 -0.62 0.00 0.02 0.00 0.00 57.03 56.21 1a94 h ASP 29 Cb 1.23 0.00 -0.13 0.00 0.22 0.00 0.00 39.33 40.65 1a94 h ASP 29 CO 0.50 0.48 -0.55 -1.81 -1.72 0.00 0.00 179.24 176.14 1a94 s ASP 30 N -6.45 3.66 -0.22 6.45 1.01 -1.26 -2.66 116.67 117.20 1a94 s ASP 30 Ca 0.03 -1.54 -0.05 0.00 0.71 0.00 0.00 52.55 51.69 1a94 s ASP 30 Cb 0.09 0.18 -0.02 0.00 1.01 0.00 0.00 42.92 44.17 1a94 s ASP 30 CO 0.73 -0.72 0.01 -0.89 0.21 0.00 0.00 175.17 174.51 1a94 s THR 31 N -2.92 3.83 -0.18 -1.27 2.01 -1.26 -2.54 115.64 113.30 1a94 s THR 31 Ca 0.21 -0.34 -0.00 0.00 0.31 0.00 0.00 61.69 61.86 1a94 s THR 31 Cb 0.05 -2.76 0.04 0.00 0.01 0.00 0.00 72.50 69.84 1a94 s THR 31 CO 0.11 0.40 -0.06 0.54 -0.69 0.00 0.00 174.62 174.91 1a94 s VAL 32 N 1.40 1.25 -0.11 3.82 0.11 -0.84 -0.81 120.40 125.22 1a94 s VAL 32 Ca 0.05 -0.77 -0.03 0.00 -2.93 0.00 0.00 61.98 58.30 1a94 s VAL 32 Cb -0.15 -1.42 -0.03 0.00 -1.53 0.00 0.00 36.38 33.25 1a94 s VAL 32 CO 0.00 0.10 0.00 -0.63 -3.33 0.00 0.00 175.10 171.25 1a94 s ILE 33 N 1.57 4.30 0.69 7.04 -1.09 0.15 0.09 121.20 133.94 1a94 s ILE 33 Ca -0.00 -0.24 -0.17 0.00 -2.23 0.00 0.00 60.65 58.01 1a94 s ILE 33 Cb -0.16 -2.83 -0.07 0.00 -1.58 0.00 0.00 42.46 37.82 1a94 s ILE 33 CO -0.08 0.57 0.35 -1.84 -1.23 0.00 0.00 174.94 172.71 1a94 n GLU 34 N 2.51 0.27 -1.51 2.79 0.28 -1.26 -1.82 120.64 121.90 1a94 n GLU 34 Ca -0.18 0.12 -0.53 0.00 -0.16 0.00 0.00 57.16 56.41 1a94 n GLU 34 Cb 0.53 -1.64 -0.05 0.00 1.43 0.00 0.00 31.44 31.71 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 -0.12 0.48 -3.61 3.44 -0.58 -0.94 -4.51 120.64 114.81 1a94 n GLU 35 Ca 0.09 0.17 -0.04 0.00 -0.42 0.00 0.00 57.16 56.96 1a94 n GLU 35 Cb 0.50 -1.57 -0.02 0.00 -0.57 0.00 0.00 31.44 29.78 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 -0.32 0.71 -0.16 3.49 0.23 -1.26 -5.00 119.30 116.99 1a94 s MET 36 Ca 0.78 -0.33 -0.24 0.00 -1.03 0.00 0.00 55.69 54.88 1a94 s MET 36 Cb -1.03 0.29 -0.02 0.00 -1.53 0.00 0.00 34.83 32.53 1a94 s MET 36 CO 0.54 -0.32 0.75 -1.54 -2.03 0.00 0.00 175.02 172.43 1a94 s SER 37 N -2.61 6.88 -0.03 -1.18 1.04 -1.26 -5.04 113.70 111.50 1a94 s SER 37 Ca 0.09 1.08 0.01 0.00 0.48 0.00 0.00 55.95 57.61 1a94 s SER 37 Cb -0.00 -2.42 0.01 0.00 0.10 0.00 0.00 66.02 63.72 1a94 s SER 37 CO -0.04 -0.32 -0.05 -0.76 0.98 0.00 0.00 173.24 173.05 1a94 s LEU 38 N 1.86 1.52 0.99 2.42 1.43 -1.26 -5.01 118.68 120.63 1a94 s LEU 38 Ca 0.35 -0.13 -0.11 0.00 -1.03 0.00 0.00 54.13 53.21 1a94 s LEU 38 Cb -0.17 -0.43 0.16 0.00 0.03 0.00 0.00 46.19 45.79 1a94 s LEU 38 CO 0.13 -0.01 0.95 -2.65 0.23 0.00 0.00 176.35 174.99 1a94 n PRO 39 N 3.72 -0.93 0.00 1.29 -0.02 -1.26 -4.89 135.00 132.91 1a94 n PRO 39 Ca -0.22 -0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.04 1a94 n PRO 39 Cb 0.53 -2.22 0.00 0.00 -0.02 0.00 0.00 33.50 31.79 1a94 n PRO 39 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1a94 n GLY 40 N 0.71 1.26 3.96 -1.23 0.00 -1.26 -5.00 105.19 103.63 1a94 n GLY 40 Ca 0.09 -1.94 -0.22 0.00 0.00 0.00 0.00 46.02 43.94 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 -2.22 3.44 0.05 1.61 6.06 -1.26 -5.11 118.95 121.53 1a94 s ARG 41 Ca 0.00 -0.58 -0.02 0.00 -2.50 0.00 0.00 55.73 52.63 1a94 s ARG 41 Cb 0.00 -2.78 -0.03 0.00 0.06 0.00 0.00 34.95 32.19 1a94 s ARG 41 CO 0.00 0.28 -0.00 1.67 -2.50 0.00 0.00 175.30 174.75 1a94 s TRP 42 N -2.15 0.46 -0.11 5.12 1.48 -1.26 -4.57 118.94 117.92 1a94 s TRP 42 Ca 0.37 -0.98 0.02 0.00 -1.06 0.00 0.00 56.10 54.45 1a94 s TRP 42 Cb -0.09 -0.34 -0.01 0.00 -1.16 0.00 0.00 33.47 31.87 1a94 s TRP 42 CO 0.32 -0.39 -0.17 -1.21 -4.06 0.00 0.00 176.95 171.44 1a94 s GLU 43 N -3.80 3.18 -0.12 3.25 0.41 -0.74 -4.86 118.70 116.01 1a94 s GLU 43 Ca 0.06 -0.75 -0.30 0.00 -0.41 0.00 0.00 54.97 53.57 1a94 s GLU 43 Cb 0.07 -2.50 -0.02 0.00 -1.78 0.00 0.00 34.13 29.90 1a94 s GLU 43 CO -0.10 0.25 1.19 -1.25 -0.49 0.00 0.00 175.26 174.86 1a94 s PRO 44 N 0.23 4.30 0.32 0.39 0.04 -1.26 0.61 135.00 139.63 1a94 s PRO 44 Ca -0.11 1.61 0.00 0.00 0.04 0.00 0.00 61.00 62.55 1a94 s PRO 44 Cb -0.16 -3.65 -0.00 0.00 0.04 0.00 0.00 34.50 30.73 1a94 s PRO 44 CO 0.06 -0.56 0.02 1.63 0.04 0.00 0.00 177.00 178.19 1a94 n LYS 45 N 5.85 1.13 -3.76 4.56 4.76 0.35 -4.91 118.16 126.14 1a94 n LYS 45 Ca 0.12 -2.36 -0.13 0.00 -2.87 0.00 0.00 58.31 53.07 1a94 n LYS 45 Cb 0.46 0.73 -0.14 0.00 -1.84 0.00 0.00 35.03 34.24 1a94 n LYS 45 CO 0.00 0.00 0.00 1.41 -1.37 0.00 0.00 177.40 177.44 1a94 s MET 46 N -3.15 0.11 0.15 1.97 1.75 -1.26 -0.91 119.30 117.95 1a94 s MET 46 Ca 0.02 0.34 0.07 0.00 -1.25 0.00 0.00 55.69 54.88 1a94 s MET 46 Cb 0.00 -0.13 -0.04 0.00 2.84 0.00 0.00 34.83 37.50 1a94 s MET 46 CO 0.02 -0.14 -0.16 0.96 -0.65 0.00 0.00 175.02 175.05 1a94 s ILE 47 N 0.98 1.59 0.19 10.11 -4.36 -0.46 -4.96 121.20 124.29 1a94 s ILE 47 Ca -0.08 -1.88 0.11 0.00 -0.26 0.00 0.00 60.65 58.55 1a94 s ILE 47 Cb -0.10 -1.74 -0.04 0.00 1.25 0.00 0.00 42.46 41.83 1a94 s ILE 47 CO -0.05 -0.41 -0.24 -0.83 0.24 0.00 0.00 174.94 173.66 1a94 s GLY 48 N -2.67 1.70 0.00 6.27 0.00 -1.26 -0.62 107.32 110.74 1a94 s GLY 48 Ca 0.14 -1.64 0.00 0.00 0.00 0.00 0.00 44.72 43.22 1a94 s GLY 48 CO 0.05 -1.67 0.00 0.61 0.00 0.00 0.00 173.10 172.09 1a94 n GLY 49 N 0.23 5.17 0.32 0.20 0.00 0.27 -4.98 105.19 106.40 1a94 n GLY 49 Ca -0.12 -1.24 -0.16 0.00 0.00 0.00 0.00 46.02 44.50 1a94 n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1a94 h ILE 50 N 0.00 0.42 -0.00 -0.61 5.03 -2.01 -3.15 117.51 117.18 1a94 h ILE 50 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 64.86 64.74 1a94 h ILE 50 Cb 0.00 0.42 0.00 0.00 -3.03 0.00 0.00 36.82 34.21 1a94 h ILE 50 CO 0.00 0.00 -0.01 0.61 -0.68 0.00 0.00 178.15 178.07 1a94 n GLY 51 N -1.42 -0.86 0.00 5.37 0.00 -1.26 -5.02 105.19 102.00 1a94 n GLY 51 Ca -0.12 -0.24 0.00 0.00 0.00 0.00 0.00 46.02 45.66 1a94 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a94 n GLY 52 N 1.08 0.85 3.75 -0.02 0.00 -1.19 -5.12 105.19 104.54 1a94 n GLY 52 Ca 0.21 -1.81 -0.34 0.00 0.00 0.00 0.00 46.02 44.08 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 -3.06 3.26 0.07 1.61 0.08 -1.26 -0.56 117.98 118.11 1a94 s PHE 53 Ca 0.00 0.22 0.06 0.00 0.12 0.00 0.00 56.93 57.33 1a94 s PHE 53 Cb 0.00 -1.77 -0.03 0.00 -0.57 0.00 0.00 43.02 40.65 1a94 s PHE 53 CO 0.00 0.54 -0.16 0.96 -0.10 0.00 0.00 175.22 176.45 1a94 s ILE 54 N -1.07 1.29 0.12 0.64 -4.36 0.21 -4.97 121.20 113.07 1a94 s ILE 54 Ca 0.19 -1.29 -0.21 0.00 -0.26 0.00 0.00 60.65 59.07 1a94 s ILE 54 Cb -0.12 -1.20 -0.07 0.00 1.25 0.00 0.00 42.46 42.32 1a94 s ILE 54 CO 0.09 -0.11 0.65 -0.54 0.24 0.00 0.00 174.94 175.27 1a94 s LYS 55 N -1.61 4.33 0.08 0.37 1.02 -1.26 -1.36 119.74 121.31 1a94 s LYS 55 Ca 0.01 0.89 -0.02 0.00 0.02 0.00 0.00 55.97 56.87 1a94 s LYS 55 Cb -0.09 -3.21 -0.03 0.00 -0.52 0.00 0.00 37.83 33.97 1a94 s LYS 55 CO 0.02 0.59 0.04 0.14 -0.92 0.00 0.00 175.35 175.23 1a94 s VAL 56 N -1.16 0.17 -0.22 3.17 -7.23 -0.09 -4.43 120.40 110.60 1a94 s VAL 56 Ca 0.33 -1.74 -0.09 0.00 -1.81 0.00 0.00 61.98 58.67 1a94 s VAL 56 Cb -0.20 -1.67 -0.04 0.00 0.56 0.00 0.00 36.38 35.03 1a94 s VAL 56 CO 0.22 -0.76 0.11 -0.13 -0.31 0.00 0.00 175.10 174.22 1a94 s ARG 57 N -3.95 3.97 -0.20 4.82 0.52 0.21 -0.49 118.95 123.83 1a94 s ARG 57 Ca 0.12 -0.33 -0.17 0.00 -0.52 0.00 0.00 55.73 54.83 1a94 s ARG 57 Cb 0.07 -3.38 -0.04 0.00 0.52 0.00 0.00 34.95 32.12 1a94 s ARG 57 CO -0.06 0.11 0.45 -1.14 0.02 0.00 0.00 175.30 174.68 1a94 s GLN 58 N 0.88 4.18 -0.27 3.54 0.74 0.20 -0.73 119.66 128.19 1a94 s GLN 58 Ca 0.06 0.30 -0.02 0.00 0.05 0.00 0.00 55.36 55.74 1a94 s GLN 58 Cb -0.13 -3.55 0.03 0.00 1.10 0.00 0.00 33.01 30.46 1a94 s GLN 58 CO 0.03 -0.10 -0.03 0.71 -0.55 0.00 0.00 175.29 175.35 1a94 s TYR 59 N 1.49 3.14 0.47 1.67 1.51 0.72 -1.79 117.35 124.56 1a94 s TYR 59 Ca 0.21 -1.65 -0.17 0.00 -1.01 0.00 0.00 57.07 54.45 1a94 s TYR 59 Cb -0.15 -2.08 -0.09 0.00 -0.11 0.00 0.00 41.96 39.53 1a94 s TYR 59 CO 0.09 -0.75 0.95 -0.51 -1.11 0.00 0.00 175.55 174.21 1a94 s ASP 60 N 1.30 6.71 -1.50 2.29 1.01 -1.26 0.02 116.67 125.24 1a94 s ASP 60 Ca -0.02 1.55 -0.01 0.00 0.71 0.00 0.00 52.55 54.78 1a94 s ASP 60 Cb -0.18 -2.50 0.01 0.00 1.01 0.00 0.00 42.92 41.27 1a94 s ASP 60 CO -0.03 -0.49 0.23 0.00 0.21 0.00 0.00 175.17 175.09 1a94 n GLN 61 N -1.24 -2.04 -3.47 8.23 1.13 -1.13 -4.80 117.38 114.05 1a94 n GLN 61 Ca 0.06 0.24 -0.38 0.00 -1.94 0.00 0.00 57.00 54.99 1a94 n GLN 61 Cb 0.54 -4.08 -0.06 0.00 0.11 0.00 0.00 30.24 26.75 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 -4.13 5.16 0.21 5.09 -1.09 0.23 -4.62 121.20 122.06 1a94 s ILE 62 Ca 0.05 0.77 -0.30 0.00 -2.23 0.00 0.00 60.65 58.94 1a94 s ILE 62 Cb -0.03 -3.71 -0.08 0.00 -1.58 0.00 0.00 42.46 37.06 1a94 s ILE 62 CO 0.95 0.46 0.94 -0.63 -1.23 0.00 0.00 174.94 175.44 1a94 s ILE 63 N -0.22 4.15 -0.08 2.92 1.01 -1.26 -1.86 121.20 125.86 1a94 s ILE 63 Ca 0.22 2.09 -0.22 0.00 0.00 0.00 0.00 60.65 62.73 1a94 s ILE 63 Cb -0.15 -4.33 0.05 0.00 0.01 0.00 0.00 42.46 38.04 1a94 s ILE 63 CO 0.10 0.46 0.52 -0.51 0.00 0.00 0.00 174.94 175.51 1a94 s ILE 64 N -0.95 0.02 -0.20 2.92 2.07 -0.35 -4.52 121.20 120.18 1a94 s ILE 64 Ca 0.42 -0.16 -0.01 0.00 -1.41 0.00 0.00 60.65 59.49 1a94 s ILE 64 Cb -0.25 -0.80 0.01 0.00 0.13 0.00 0.00 42.46 41.54 1a94 s ILE 64 CO 0.32 -0.09 -0.12 -0.70 -1.91 0.00 0.00 174.94 172.44 1a94 s GLU 65 N -0.85 3.15 -0.36 3.50 2.12 -1.01 -1.27 118.70 123.98 1a94 s GLU 65 Ca -0.09 -0.75 -0.08 0.00 0.36 0.00 0.00 54.97 54.41 1a94 s GLU 65 Cb -0.03 -2.80 0.04 0.00 0.26 0.00 0.00 34.13 31.61 1a94 s GLU 65 CO 0.06 -0.22 0.16 0.42 -0.54 0.00 0.00 175.26 175.14 1a94 s ILE 66 N 1.38 4.07 -1.47 -3.70 1.01 0.30 -1.60 121.20 121.18 1a94 s ILE 66 Ca 0.05 -1.12 -0.07 0.00 0.00 0.00 0.00 60.65 59.51 1a94 s ILE 66 Cb -0.14 -3.34 0.03 0.00 0.01 0.00 0.00 42.46 39.03 1a94 s ILE 66 CO -0.08 -0.26 0.64 0.00 0.00 0.00 0.00 174.94 175.24 1a94 n ALA 67 N 4.88 -1.04 -0.22 9.38 0.00 -0.86 -0.80 120.51 131.85 1a94 n ALA 67 Ca -0.12 0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.56 1a94 n ALA 67 Cb 0.45 -3.75 0.00 0.00 0.00 0.00 0.00 19.45 16.15 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 -1.48 1.25 3.76 0.00 0.00 -1.26 -5.02 105.19 102.45 1a94 n GLY 68 Ca -0.07 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.60 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 -2.75 3.45 0.29 1.61 4.02 0.02 -5.07 115.29 116.86 1a94 s HIS 69 Ca 0.00 0.36 -0.22 0.00 1.02 0.00 0.00 55.06 56.23 1a94 s HIS 69 Cb 0.00 -2.10 -0.09 0.00 -1.02 0.00 0.00 32.58 29.37 1a94 s HIS 69 CO 0.00 0.40 0.83 0.21 1.02 0.00 0.00 174.74 177.20 1a94 s LYS 70 N 0.00 4.35 0.03 1.40 2.47 -1.26 0.11 119.74 126.84 1a94 s LYS 70 Ca 0.10 1.05 -0.14 0.00 -1.56 0.00 0.00 55.97 55.41 1a94 s LYS 70 Cb -0.11 -2.73 0.02 0.00 -1.46 0.00 0.00 37.83 33.55 1a94 s LYS 70 CO -0.00 0.28 0.31 0.00 0.16 0.00 0.00 175.35 176.10 1a94 s ALA 71 N -1.68 -0.72 -0.21 3.13 0.00 -0.40 -4.71 121.76 117.18 1a94 s ALA 71 Ca 0.49 0.08 -0.04 0.00 0.00 0.00 0.00 51.96 52.50 1a94 s ALA 71 Cb -0.16 0.27 0.10 0.00 0.00 0.00 0.00 23.12 23.33 1a94 s ALA 71 CO 0.21 -0.38 0.27 0.42 0.00 0.00 0.00 175.76 176.27 1a94 s ILE 72 N -2.30 -0.41 0.00 0.00 1.01 -1.26 -1.21 121.20 117.04 1a94 s ILE 72 Ca -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 60.65 60.52 1a94 s ILE 72 Cb -0.02 -0.69 0.00 0.00 0.01 0.00 0.00 42.46 41.76 1a94 s ILE 72 CO -0.02 -0.15 0.00 0.61 0.00 0.00 0.00 174.94 175.38 1a94 n GLY 73 N 5.33 1.59 3.76 6.18 0.00 -0.78 -4.79 105.19 116.49 1a94 n GLY 73 Ca -0.05 -0.70 -0.41 0.00 0.00 0.00 0.00 46.02 44.86 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 -2.43 3.05 -0.03 2.61 2.01 -1.26 0.78 115.64 120.37 1a94 s THR 74 Ca 0.00 1.05 0.01 0.00 0.31 0.00 0.00 61.69 63.07 1a94 s THR 74 Cb 0.00 -3.67 0.02 0.00 0.01 0.00 0.00 72.50 68.85 1a94 s THR 74 CO 0.00 0.25 -0.05 -0.69 -0.69 0.00 0.00 174.62 173.44 1a94 s VAL 75 N -1.14 0.52 -0.15 3.82 1.01 0.10 -4.62 120.40 119.94 1a94 s VAL 75 Ca 0.47 -0.16 -0.04 0.00 0.00 0.00 0.00 61.98 62.26 1a94 s VAL 75 Cb -0.36 -0.52 -0.03 0.00 0.00 0.00 0.00 36.38 35.47 1a94 s VAL 75 CO 0.48 0.20 -0.02 -0.76 0.00 0.00 0.00 175.10 175.00 1a94 s LEU 76 N 0.63 3.36 -0.19 3.92 1.43 0.01 -0.20 118.68 127.64 1a94 s LEU 76 Ca -0.08 -0.07 -0.03 0.00 -1.03 0.00 0.00 54.13 52.92 1a94 s LEU 76 Cb -0.12 -1.81 -0.01 0.00 0.03 0.00 0.00 46.19 44.29 1a94 s LEU 76 CO 0.00 0.19 -0.07 -0.69 0.23 0.00 0.00 176.35 176.01 1a94 s VAL 77 N 0.23 3.29 0.00 -1.59 1.01 0.09 -0.68 120.40 122.75 1a94 s VAL 77 Ca -0.01 -0.54 0.00 0.00 0.00 0.00 0.00 61.98 61.43 1a94 s VAL 77 Cb -0.14 -2.46 0.00 0.00 0.00 0.00 0.00 36.38 33.78 1a94 s VAL 77 CO 0.02 0.46 0.00 0.61 0.00 0.00 0.00 175.10 176.19 1a94 n GLY 78 N 4.41 1.02 2.11 4.51 0.00 -0.76 -0.62 105.19 115.86 1a94 n GLY 78 Ca -0.18 -0.88 -0.06 0.00 0.00 0.00 0.00 46.02 44.90 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 1.09 -2.87 1.61 -0.04 -1.26 -2.22 135.00 131.31 1a94 n PRO 79 Ca 0.00 -0.49 -0.39 0.00 -0.04 0.00 0.00 63.50 62.58 1a94 n PRO 79 Cb 0.00 -1.69 -0.06 0.00 -0.04 0.00 0.00 33.50 31.71 1a94 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1a94 s THR 80 N 1.61 4.25 0.25 0.52 -1.32 -1.26 -4.97 115.64 114.71 1a94 s THR 80 Ca 0.33 1.84 0.33 0.00 -1.21 0.00 0.00 61.69 62.98 1a94 s THR 80 Cb 0.16 -4.17 0.36 0.00 -1.51 0.00 0.00 72.50 67.34 1a94 s THR 80 CO 0.00 0.43 2.04 1.55 -2.21 0.00 0.00 174.62 176.43 1a94 h PRO 81 N 4.01 0.00 -2.67 7.08 0.13 -1.98 -3.44 132.00 135.12 1a94 h PRO 81 Ca -0.46 0.00 -0.11 0.00 -0.87 0.00 0.00 66.00 64.56 1a94 h PRO 81 Cb 1.20 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 32.11 1a94 h PRO 81 CO 0.67 0.05 -0.17 0.54 -0.23 0.00 0.00 178.00 178.86 1a94 s VAL 82 N -3.83 0.02 0.12 1.56 0.11 -1.26 -5.11 120.40 112.01 1a94 s VAL 82 Ca -0.01 -0.13 -0.31 0.00 -2.93 0.00 0.00 61.98 58.61 1a94 s VAL 82 Cb 0.10 -0.67 -0.09 0.00 -1.53 0.00 0.00 36.38 34.20 1a94 s VAL 82 CO 0.54 -0.07 1.47 0.20 -3.33 0.00 0.00 175.10 173.91 1a94 s ASN 83 N -0.33 6.73 -0.06 3.54 0.01 -1.26 -4.78 114.94 118.79 1a94 s ASN 83 Ca -0.05 2.42 0.05 0.00 -0.71 0.00 0.00 52.86 54.58 1a94 s ASN 83 Cb -0.03 -2.59 -0.01 0.00 0.41 0.00 0.00 41.25 39.04 1a94 s ASN 83 CO 0.03 -0.73 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.04 1a94 s ILE 84 N 1.29 1.76 -0.45 0.60 1.01 0.11 -1.46 121.20 124.07 1a94 s ILE 84 Ca 0.67 -0.89 -0.09 0.00 0.00 0.00 0.00 60.65 60.33 1a94 s ILE 84 Cb -0.39 -1.51 0.10 0.00 0.01 0.00 0.00 42.46 40.67 1a94 s ILE 84 CO 0.30 0.50 0.31 -0.63 0.00 0.00 0.00 174.94 175.42 1a94 s ILE 85 N 0.01 4.25 0.42 2.92 -1.09 0.04 -1.99 121.20 125.76 1a94 s ILE 85 Ca -0.06 -1.58 -0.05 0.00 -2.23 0.00 0.00 60.65 56.72 1a94 s ILE 85 Cb -0.13 -3.70 0.09 0.00 -1.58 0.00 0.00 42.46 37.14 1a94 s ILE 85 CO 0.04 -0.64 0.57 0.61 -1.23 0.00 0.00 174.94 174.28 1a94 n GLY 86 N 4.92 -0.73 0.28 6.18 0.00 -1.05 -1.42 105.19 113.37 1a94 n GLY 86 Ca -0.09 -1.77 0.14 0.00 0.00 0.00 0.00 46.02 44.29 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 -0.08 1.61 3.08 -1.09 -2.11 114.38 115.78 1a94 h ARG 87 Ca -0.19 0.00 -0.02 0.00 0.07 0.00 0.00 59.98 59.85 1a94 h ARG 87 Cb 0.55 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.59 1a94 h ARG 87 CO 0.15 0.06 -0.04 -2.95 -1.07 0.00 0.00 179.97 176.12 1a94 h ASN 88 N 0.00 0.11 0.00 7.04 -1.07 -1.79 -2.35 115.58 117.52 1a94 h ASN 88 Ca -0.00 -0.01 -0.33 0.00 0.07 0.00 0.00 56.30 56.03 1a94 h ASN 88 Cb 0.16 -0.03 -0.06 0.00 -2.07 0.00 0.00 38.32 36.32 1a94 h ASN 88 CO 0.01 0.17 -2.30 0.18 0.07 0.00 0.00 177.43 175.56 1a94 n LEU 89 N -4.42 0.00 0.11 6.14 4.77 -1.02 -4.13 117.00 118.45 1a94 n LEU 89 Ca -0.02 0.00 0.01 0.00 -0.03 0.00 0.00 56.01 55.97 1a94 n LEU 89 Cb 0.16 0.44 0.32 0.00 -2.33 0.00 0.00 43.42 42.01 1a94 n LEU 89 CO 0.36 0.44 0.78 -0.07 -1.33 0.00 0.00 177.39 177.57 1a94 h LEU 90 N 0.00 0.22 -0.52 2.23 3.38 -1.39 -2.36 115.31 116.88 1a94 h LEU 90 Ca -0.49 -0.06 -0.15 0.00 0.09 0.00 0.00 57.88 57.27 1a94 h LEU 90 Cb 2.10 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 42.79 1a94 h LEU 90 CO 0.03 0.48 -0.41 0.71 0.09 0.00 0.00 178.44 179.34 1a94 h THR 91 N 0.20 1.29 -0.92 0.22 1.35 -1.63 -0.77 112.91 112.64 1a94 h THR 91 Ca 0.03 -1.59 0.04 0.00 -0.55 0.00 0.00 66.41 64.35 1a94 h THR 91 Cb 0.57 1.49 -0.06 0.00 -1.73 0.00 0.00 68.15 68.42 1a94 h THR 91 CO 0.04 0.52 0.61 1.56 -0.25 0.00 0.00 175.52 177.99 1a94 h GLN 92 N 0.61 1.10 -0.68 4.72 4.20 -1.59 -0.73 115.11 122.75 1a94 h GLN 92 Ca 0.05 -0.07 0.00 0.00 0.06 0.00 0.00 58.65 58.69 1a94 h GLN 92 Cb 0.96 -0.25 0.00 0.00 0.30 0.00 0.00 27.48 28.50 1a94 h GLN 92 CO 0.09 0.73 0.00 0.44 -0.67 0.00 0.00 178.83 179.42 1a94 n ILE 93 N -4.46 1.98 -3.97 2.54 -5.35 -0.99 -4.94 119.36 104.17 1a94 n ILE 93 Ca 0.13 -1.02 -0.27 0.00 -0.27 0.00 0.00 62.75 61.32 1a94 n ILE 93 Cb 0.13 -0.29 -0.01 0.00 -1.74 0.00 0.00 39.64 37.72 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 0.53 -0.28 3.81 3.28 0.00 -0.28 -4.97 105.19 107.28 1a94 n GLY 94 Ca 0.21 0.15 -0.37 0.00 0.00 0.00 0.00 46.02 46.00 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 -3.79 3.47 0.06 4.61 0.00 -0.31 -5.02 121.76 120.77 1a94 s ALA 95 Ca 0.15 0.14 0.01 0.00 0.00 0.00 0.00 51.96 52.26 1a94 s ALA 95 Cb -0.08 -2.77 -0.04 0.00 0.00 0.00 0.00 23.12 20.23 1a94 s ALA 95 CO 0.88 0.35 -0.05 0.95 0.00 0.00 0.00 175.76 177.89 1a94 s THR 96 N -1.40 0.44 -0.16 0.00 -4.23 -1.26 -4.70 115.64 104.32 1a94 s THR 96 Ca 0.39 -1.59 -0.11 0.00 -1.18 0.00 0.00 61.69 59.19 1a94 s THR 96 Cb -0.18 -1.24 -0.05 0.00 1.34 0.00 0.00 72.50 72.38 1a94 s THR 96 CO 0.21 -0.77 0.21 -0.76 -0.54 0.00 0.00 174.62 172.98 1a94 s LEU 97 N -2.51 4.26 0.09 4.79 1.43 -1.26 -5.08 118.68 120.40 1a94 s LEU 97 Ca 0.02 0.41 0.07 0.00 -1.03 0.00 0.00 54.13 53.61 1a94 s LEU 97 Cb 0.01 -2.23 -0.03 0.00 0.03 0.00 0.00 46.19 43.97 1a94 s LEU 97 CO -0.05 0.18 -0.19 0.20 0.23 0.00 0.00 176.35 176.72 1a94 s ASN 98 N 0.17 2.35 0.00 2.29 0.01 -1.26 -5.30 114.94 113.20 1a94 s ASN 98 Ca 0.13 -0.65 0.00 0.00 -0.71 0.00 0.00 52.86 51.63 1a94 s ASN 98 Cb -0.12 -0.13 0.00 0.00 0.41 0.00 0.00 41.25 41.41 1a94 s ASN 98 CO 0.02 0.04 0.00 2.22 -1.51 0.00 0.00 177.10 177.87