#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1dif s GLN 2 N 0.00 1.85 -0.11 0.54 0.74 -1.26 -5.12 119.66 116.30 1dif s GLN 2 Ca 0.00 -0.77 0.02 0.00 0.05 0.00 0.00 55.36 54.66 1dif s GLN 2 Cb 0.00 -1.73 0.01 0.00 1.10 0.00 0.00 33.01 32.39 1dif s GLN 2 CO 0.00 0.43 -0.18 0.42 -0.55 0.00 0.00 175.29 175.41 1dif s ILE 3 N -0.41 1.73 0.72 -2.34 1.01 -1.26 -5.12 121.20 115.52 1dif s ILE 3 Ca 0.06 -0.79 -0.10 0.00 0.00 0.00 0.00 60.65 59.82 1dif s ILE 3 Cb -0.09 -1.54 0.04 0.00 0.01 0.00 0.00 42.46 40.88 1dif s ILE 3 CO -0.00 0.49 1.07 0.42 0.00 0.00 0.00 174.94 176.92 1dif s THR 4 N 0.82 2.81 -0.16 2.92 -4.23 -1.26 -5.00 115.64 111.54 1dif s THR 4 Ca -0.09 0.09 0.17 0.00 -1.18 0.00 0.00 61.69 60.68 1dif s THR 4 Cb -0.16 -3.23 0.38 0.00 1.34 0.00 0.00 72.50 70.84 1dif s THR 4 CO 0.00 -0.28 1.25 0.18 -0.54 0.00 0.00 174.62 175.23 1dif n LEU 5 N -3.01 2.89 0.06 4.79 4.77 -1.26 -4.52 117.00 120.72 1dif n LEU 5 Ca 0.07 -3.24 0.01 0.00 -0.03 0.00 0.00 56.01 52.82 1dif n LEU 5 Cb 0.59 -0.49 0.32 0.00 -2.33 0.00 0.00 43.42 41.52 1dif n LEU 5 CO 0.55 0.84 0.88 -0.50 -1.33 0.00 0.00 177.39 177.83 1dif h TRP 6 N 0.63 0.40 -1.90 -1.77 4.06 -2.06 -3.43 115.95 111.87 1dif h TRP 6 Ca 0.02 -0.05 -0.58 0.00 2.06 0.00 0.00 58.89 60.34 1dif h TRP 6 Cb 1.15 -0.11 -0.10 0.00 -1.00 0.00 0.00 29.16 29.10 1dif h TRP 6 CO 0.30 0.48 -0.60 -0.65 -3.56 0.00 0.00 178.44 174.41 1dif s GLN 7 N -4.77 2.12 0.34 0.49 -0.21 -1.26 -5.09 119.66 111.28 1dif s GLN 7 Ca -0.06 -1.73 -0.29 0.00 0.02 0.00 0.00 55.36 53.30 1dif s GLN 7 Cb 0.15 -1.96 -0.11 0.00 1.00 0.00 0.00 33.01 32.10 1dif s GLN 7 CO 0.75 0.12 1.40 1.03 -2.12 0.00 0.00 175.29 176.48 1dif s ARG 8 N -3.74 4.24 -1.01 2.91 0.52 -1.26 -4.83 118.95 115.77 1dif s ARG 8 Ca 0.35 2.38 -0.18 0.00 -0.52 0.00 0.00 55.73 57.76 1dif s ARG 8 Cb -0.00 -3.03 -0.09 0.00 0.52 0.00 0.00 34.95 32.35 1dif s ARG 8 CO 0.20 -0.37 2.05 -0.35 0.02 0.00 0.00 175.30 176.85 1dif n PRO 9 N 0.86 2.00 -3.30 3.54 -0.04 -1.26 -4.92 135.00 131.89 1dif n PRO 9 Ca 0.01 -2.07 -0.38 0.00 -0.04 0.00 0.00 63.50 61.02 1dif n PRO 9 Cb 0.40 -3.01 -0.06 0.00 -0.04 0.00 0.00 33.50 30.80 1dif n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1dif s LEU 10 N 1.41 4.26 0.30 1.53 1.43 -1.26 -0.93 118.68 125.41 1dif s LEU 10 Ca 0.53 0.81 0.03 0.00 -1.03 0.00 0.00 54.13 54.47 1dif s LEU 10 Cb 0.14 -2.71 -0.06 0.00 0.03 0.00 0.00 46.19 43.59 1dif s LEU 10 CO 0.04 -0.03 0.08 0.68 0.23 0.00 0.00 176.35 177.35 1dif s VAL 11 N 0.77 0.92 0.03 -1.59 -7.23 0.26 -4.90 120.40 108.66 1dif s VAL 11 Ca 0.26 -2.00 -0.19 0.00 -1.81 0.00 0.00 61.98 58.24 1dif s VAL 11 Cb -0.15 -2.73 -0.06 0.00 0.56 0.00 0.00 36.38 34.00 1dif s VAL 11 CO 0.10 0.00 0.55 -0.89 -0.31 0.00 0.00 175.10 174.55 1dif s THR 12 N -3.49 4.86 0.35 5.32 2.01 -1.26 -0.91 115.64 122.52 1dif s THR 12 Ca 0.37 1.16 0.09 0.00 0.31 0.00 0.00 61.69 63.61 1dif s THR 12 Cb 0.08 -3.88 -0.07 0.00 0.01 0.00 0.00 72.50 68.65 1dif s THR 12 CO 0.15 0.50 -0.07 0.27 -0.69 0.00 0.00 174.62 174.78 1dif s ILE 13 N -0.72 2.13 -0.06 1.82 -4.36 0.54 -2.79 121.20 117.76 1dif s ILE 13 Ca 0.29 -2.16 0.02 0.00 -0.26 0.00 0.00 60.65 58.54 1dif s ILE 13 Cb -0.18 -2.71 0.02 0.00 1.25 0.00 0.00 42.46 40.83 1dif s ILE 13 CO 0.17 -0.16 -0.11 -0.54 0.24 0.00 0.00 174.94 174.54 1dif s LYS 14 N -3.64 1.51 -0.02 0.37 1.02 -0.71 -1.56 119.74 116.71 1dif s LYS 14 Ca 0.33 -0.35 -0.02 0.00 0.02 0.00 0.00 55.97 55.95 1dif s LYS 14 Cb 0.04 -1.28 0.01 0.00 -0.52 0.00 0.00 37.83 36.08 1dif s LYS 14 CO 0.16 0.00 0.07 -1.50 -0.92 0.00 0.00 175.35 173.17 1dif s ILE 15 N 0.72 0.00 -0.41 2.17 2.07 -1.06 -1.82 121.20 122.87 1dif s ILE 15 Ca -0.14 -0.01 0.00 0.00 -1.41 0.00 0.00 60.65 59.09 1dif s ILE 15 Cb -0.15 -0.11 0.00 0.00 0.13 0.00 0.00 42.46 42.33 1dif s ILE 15 CO 0.03 -0.01 0.00 0.61 -1.91 0.00 0.00 174.94 173.66 1dif n GLY 16 N 3.02 0.37 1.68 1.50 0.00 -1.26 -2.08 105.19 108.42 1dif n GLY 16 Ca -0.12 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.90 1dif n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1dif n GLY 17 N -0.06 0.73 3.51 -0.02 0.00 -1.26 -5.05 105.19 103.03 1dif n GLY 17 Ca -0.04 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.68 1dif n GLY 17 CO 0.00 0.00 0.00 -0.86 0.00 0.00 0.00 173.32 172.46 1dif s GLN 18 N -0.30 2.09 0.18 1.61 -2.07 -0.88 -5.11 119.66 115.18 1dif s GLN 18 Ca 0.00 -1.00 -0.28 0.00 -1.82 0.00 0.00 55.36 52.26 1dif s GLN 18 Cb 0.00 -2.24 -0.08 0.00 -1.09 0.00 0.00 33.01 29.60 1dif s GLN 18 CO 0.00 0.53 0.88 -0.51 -1.32 0.00 0.00 175.29 174.86 1dif s LEU 19 N -1.74 4.59 0.21 2.60 2.01 -1.26 -2.56 118.68 122.53 1dif s LEU 19 Ca 0.17 1.79 -0.00 0.00 0.01 0.00 0.00 54.13 56.09 1dif s LEU 19 Cb -0.11 -3.47 -0.04 0.00 0.01 0.00 0.00 46.19 42.58 1dif s LEU 19 CO 0.08 0.13 0.12 -0.54 1.01 0.00 0.00 176.35 177.15 1dif s LYS 20 N -0.89 1.25 0.02 1.70 1.02 -0.60 -4.96 119.74 117.27 1dif s LYS 20 Ca 0.40 -1.66 0.03 0.00 0.02 0.00 0.00 55.97 54.75 1dif s LYS 20 Cb -0.24 0.12 -0.04 0.00 -0.52 0.00 0.00 37.83 37.15 1dif s LYS 20 CO 0.29 -0.36 -0.02 -2.00 -0.92 0.00 0.00 175.35 172.35 1dif s GLU 21 N -4.12 2.68 0.02 1.68 2.12 -1.26 -0.34 118.70 119.48 1dif s GLU 21 Ca 0.38 -0.68 -0.23 0.00 0.36 0.00 0.00 54.97 54.80 1dif s GLU 21 Cb 0.07 -2.60 0.05 0.00 0.26 0.00 0.00 34.13 31.91 1dif s GLU 21 CO 0.12 0.60 0.51 0.00 -0.54 0.00 0.00 175.26 175.96 1dif s ALA 22 N -1.11 -1.31 -0.16 6.30 0.00 -0.09 -4.41 121.76 120.98 1dif s ALA 22 Ca 0.20 0.66 -0.17 0.00 0.00 0.00 0.00 51.96 52.66 1dif s ALA 22 Cb -0.11 0.28 -0.04 0.00 0.00 0.00 0.00 23.12 23.25 1dif s ALA 22 CO 0.11 -0.45 0.42 -1.17 0.00 0.00 0.00 175.76 174.67 1dif s LEU 23 N -1.77 4.22 -0.35 0.00 2.96 -0.27 -0.57 118.68 122.89 1dif s LEU 23 Ca -0.07 0.64 -0.27 0.00 -0.22 0.00 0.00 54.13 54.21 1dif s LEU 23 Cb -0.01 -2.57 0.02 0.00 0.50 0.00 0.00 46.19 44.13 1dif s LEU 23 CO 0.01 -0.02 0.99 -0.76 -1.32 0.00 0.00 176.35 175.25 1dif s LEU 24 N 0.89 3.95 -0.30 -0.68 1.43 -0.11 -1.18 118.68 122.68 1dif s LEU 24 Ca 0.22 0.75 0.01 0.00 -1.03 0.00 0.00 54.13 54.08 1dif s LEU 24 Cb -0.15 -3.37 0.09 0.00 0.03 0.00 0.00 46.19 42.79 1dif s LEU 24 CO 0.08 -0.88 0.05 -0.62 0.23 0.00 0.00 176.35 175.21 1dif s ASP 25 N 1.82 4.23 0.06 2.29 -1.08 -0.53 -4.75 116.67 118.70 1dif s ASP 25 Ca 0.41 -1.70 0.20 0.00 -0.52 0.00 0.00 52.55 50.94 1dif s ASP 25 Cb -0.12 -1.19 0.83 0.00 -1.46 0.00 0.00 42.92 40.98 1dif s ASP 25 CO 0.18 -0.36 1.63 0.35 0.52 0.00 0.00 175.17 177.49 1dif n THR 26 N 4.61 0.71 1.21 1.71 -2.24 -1.26 -2.71 114.28 116.30 1dif n THR 26 Ca -0.02 0.15 0.13 0.00 -2.27 0.00 0.00 64.05 62.04 1dif n THR 26 Cb 0.43 -0.88 0.39 0.00 -2.10 0.00 0.00 70.33 68.16 1dif n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1dif n GLY 27 N 0.43 -0.81 3.72 3.38 0.00 -1.26 -4.86 105.19 105.79 1dif n GLY 27 Ca 0.04 -0.37 -0.36 0.00 0.00 0.00 0.00 46.02 45.34 1dif n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1dif s ALA 28 N -2.62 3.62 0.32 4.61 0.00 -1.10 -4.98 121.76 121.61 1dif s ALA 28 Ca 0.22 -0.56 0.10 0.00 0.00 0.00 0.00 51.96 51.71 1dif s ALA 28 Cb 0.19 -2.32 0.52 0.00 0.00 0.00 0.00 23.12 21.51 1dif s ALA 28 CO 0.55 0.08 1.72 -0.44 0.00 0.00 0.00 175.76 177.67 1dif h ASP 29 N 6.77 0.07 -1.97 0.00 3.32 -1.89 -1.17 116.42 121.56 1dif h ASP 29 Ca -0.41 -0.03 -0.60 0.00 0.02 0.00 0.00 57.03 56.01 1dif h ASP 29 Cb 1.16 -0.02 -0.12 0.00 0.22 0.00 0.00 39.33 40.56 1dif h ASP 29 CO 0.75 0.53 -0.66 -1.81 -1.72 0.00 0.00 179.24 176.33 1dif s ASP 30 N -6.89 3.92 -0.17 6.45 1.01 -1.26 -2.99 116.67 116.73 1dif s ASP 30 Ca -0.03 -1.09 -0.07 0.00 0.71 0.00 0.00 52.55 52.07 1dif s ASP 30 Cb 0.14 -0.43 -0.04 0.00 1.01 0.00 0.00 42.92 43.59 1dif s ASP 30 CO 0.75 -0.19 0.07 -0.89 0.21 0.00 0.00 175.17 175.13 1dif s THR 31 N -2.56 4.91 -0.10 -1.27 2.01 -1.26 -3.01 115.64 114.36 1dif s THR 31 Ca 0.33 0.00 -0.01 0.00 0.31 0.00 0.00 61.69 62.33 1dif s THR 31 Cb 0.00 -3.20 0.03 0.00 0.01 0.00 0.00 72.50 69.34 1dif s THR 31 CO 0.18 0.49 -0.04 -0.69 -0.69 0.00 0.00 174.62 173.86 1dif s VAL 32 N 0.13 0.78 0.12 3.82 1.01 -0.01 -1.05 120.40 125.20 1dif s VAL 32 Ca 0.06 -0.15 0.07 0.00 0.00 0.00 0.00 61.98 61.96 1dif s VAL 32 Cb -0.12 -0.86 -0.04 0.00 0.00 0.00 0.00 36.38 35.36 1dif s VAL 32 CO 0.00 0.31 -0.08 -0.76 0.00 0.00 0.00 175.10 174.57 1dif s LEU 33 N 1.81 3.08 0.64 3.92 1.02 0.15 -0.21 118.68 129.09 1dif s LEU 33 Ca 0.05 -0.40 -0.17 0.00 0.02 0.00 0.00 54.13 53.62 1dif s LEU 33 Cb -0.13 -1.84 -0.05 0.00 0.02 0.00 0.00 46.19 44.20 1dif s LEU 33 CO -0.07 0.16 0.80 -1.84 0.02 0.00 0.00 176.35 175.41 1dif n GLU 34 N 0.52 0.64 -1.63 1.70 0.28 -1.26 -1.60 120.64 119.29 1dif n GLU 34 Ca -0.13 0.26 -0.51 0.00 -0.16 0.00 0.00 57.16 56.62 1dif n GLU 34 Cb 0.53 -2.02 -0.06 0.00 1.43 0.00 0.00 31.44 31.32 1dif n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1dif n GLU 35 N -0.92 1.43 -3.60 3.44 4.07 -0.83 -4.52 120.64 119.72 1dif n GLU 35 Ca 0.13 0.52 -0.14 0.00 -0.06 0.00 0.00 57.16 57.61 1dif n GLU 35 Cb 0.48 -2.21 -0.06 0.00 -0.06 0.00 0.00 31.44 29.60 1dif n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1dif s MET 36 N 1.23 0.99 -0.37 5.31 0.23 -1.26 -4.99 119.30 120.43 1dif s MET 36 Ca 0.86 -0.20 -0.22 0.00 -1.03 0.00 0.00 55.69 55.09 1dif s MET 36 Cb -0.89 0.45 0.01 0.00 -1.53 0.00 0.00 34.83 32.87 1dif s MET 36 CO 0.48 -0.34 0.74 -1.12 -2.03 0.00 0.00 175.02 172.75 1dif s SER 37 N -1.84 6.50 0.02 -1.18 0.01 -1.26 -5.02 113.70 110.93 1dif s SER 37 Ca -0.07 0.23 0.00 0.00 1.31 0.00 0.00 55.95 57.43 1dif s SER 37 Cb -0.01 -2.37 -0.04 0.00 0.21 0.00 0.00 66.02 63.81 1dif s SER 37 CO -0.00 -0.71 0.08 -0.76 0.41 0.00 0.00 173.24 172.26 1dif s LEU 38 N 3.01 3.89 0.56 2.44 1.43 -1.26 -5.08 118.68 123.66 1dif s LEU 38 Ca 0.29 0.12 -0.18 0.00 -1.03 0.00 0.00 54.13 53.32 1dif s LEU 38 Cb -0.13 -2.33 -0.05 0.00 0.03 0.00 0.00 46.19 43.70 1dif s LEU 38 CO 0.17 0.25 1.11 -2.16 0.23 0.00 0.00 176.35 175.95 1dif s PRO 39 N -1.89 3.31 0.00 1.29 0.04 -1.26 -4.88 135.00 131.62 1dif s PRO 39 Ca 0.24 1.51 0.00 0.00 0.04 0.00 0.00 61.00 62.79 1dif s PRO 39 Cb -0.12 -2.01 0.00 0.00 0.04 0.00 0.00 34.50 32.41 1dif s PRO 39 CO 0.16 -0.86 0.00 0.41 0.04 0.00 0.00 177.00 176.75 1dif n GLY 40 N -0.10 3.42 3.99 0.56 0.00 -1.26 -5.08 105.19 106.72 1dif n GLY 40 Ca 0.11 -1.76 -0.19 0.00 0.00 0.00 0.00 46.02 44.18 1dif n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1dif s ARG 41 N -3.90 2.89 0.26 1.61 3.52 -1.26 -5.09 118.95 116.98 1dif s ARG 41 Ca 0.00 -0.95 0.03 0.00 -0.13 0.00 0.00 55.73 54.68 1dif s ARG 41 Cb 0.00 -2.69 -0.03 0.00 -1.56 0.00 0.00 34.95 30.67 1dif s ARG 41 CO 0.00 -0.27 0.21 1.67 -0.81 0.00 0.00 175.30 176.10 1dif s TRP 42 N -2.42 1.45 0.00 5.12 1.48 -1.26 -4.66 118.94 118.65 1dif s TRP 42 Ca 0.51 -1.52 0.06 0.00 -1.06 0.00 0.00 56.10 54.10 1dif s TRP 42 Cb -0.10 -0.63 -0.02 0.00 -1.16 0.00 0.00 33.47 31.57 1dif s TRP 42 CO 0.34 -0.76 -0.18 0.15 -4.06 0.00 0.00 176.95 172.45 1dif s LYS 43 N -3.80 1.35 0.51 3.25 3.01 -0.83 -4.90 119.74 118.33 1dif s LYS 43 Ca 0.40 -0.70 -0.21 0.00 -1.01 0.00 0.00 55.97 54.44 1dif s LYS 43 Cb 0.05 -1.34 -0.06 0.00 -1.01 0.00 0.00 37.83 35.46 1dif s LYS 43 CO 0.20 0.36 1.18 -1.25 0.51 0.00 0.00 175.35 176.34 1dif s PRO 44 N -0.65 3.49 -0.01 -1.68 0.04 -1.26 0.14 135.00 135.06 1dif s PRO 44 Ca 0.06 1.77 -0.23 0.00 0.04 0.00 0.00 61.00 62.65 1dif s PRO 44 Cb -0.07 -2.22 0.05 0.00 0.04 0.00 0.00 34.50 32.30 1dif s PRO 44 CO 0.00 -0.77 0.49 0.21 0.04 0.00 0.00 177.00 176.97 1dif s LYS 45 N -2.96 0.90 -0.14 4.56 2.20 -0.69 -4.86 119.74 118.74 1dif s LYS 45 Ca 0.69 -0.04 -0.03 0.00 -0.36 0.00 0.00 55.97 56.23 1dif s LYS 45 Cb -0.28 0.41 -0.03 0.00 -1.51 0.00 0.00 37.83 36.42 1dif s LYS 45 CO 0.33 -0.28 -0.05 -1.64 -0.36 0.00 0.00 175.35 173.35 1dif s MET 46 N -1.53 3.53 0.09 4.03 -1.94 -1.26 -1.16 119.30 121.06 1dif s MET 46 Ca -0.11 -0.54 0.10 0.00 -1.71 0.00 0.00 55.69 53.43 1dif s MET 46 Cb -0.02 -2.84 -0.04 0.00 2.01 0.00 0.00 34.83 33.94 1dif s MET 46 CO 0.05 0.29 -0.24 0.96 -0.01 0.00 0.00 175.02 176.07 1dif s ILE 47 N 0.21 2.38 0.34 2.53 -4.36 -0.10 -4.95 121.20 117.25 1dif s ILE 47 Ca -0.03 -1.53 0.08 0.00 -0.26 0.00 0.00 60.65 58.91 1dif s ILE 47 Cb -0.14 -2.01 -0.04 0.00 1.25 0.00 0.00 42.46 41.51 1dif s ILE 47 CO 0.03 0.21 0.13 -0.83 0.24 0.00 0.00 174.94 174.72 1dif s GLY 48 N -1.73 1.96 0.00 6.27 0.00 -1.26 -0.90 107.32 111.66 1dif s GLY 48 Ca 0.14 -1.84 0.00 0.00 0.00 0.00 0.00 44.72 43.02 1dif s GLY 48 CO 0.05 -1.77 0.00 0.61 0.00 0.00 0.00 173.10 171.99 1dif n GLY 49 N -1.13 2.72 0.20 0.20 0.00 -0.71 -4.99 105.19 101.48 1dif n GLY 49 Ca -0.03 -0.76 -0.03 0.00 0.00 0.00 0.00 46.02 45.20 1dif n GLY 49 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1dif h ILE 50 N 0.07 0.51 -0.57 -0.61 1.08 -2.04 -3.04 117.51 112.92 1dif h ILE 50 Ca 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.47 1dif h ILE 50 Cb 0.00 0.51 0.00 0.00 -3.07 0.00 0.00 36.82 34.26 1dif h ILE 50 CO 0.00 0.00 0.00 0.61 -0.69 0.00 0.00 178.15 178.07 1dif n GLY 51 N -1.35 2.17 0.00 5.37 0.00 -1.26 -5.07 105.19 105.04 1dif n GLY 51 Ca 0.04 -0.75 0.00 0.00 0.00 0.00 0.00 46.02 45.31 1dif n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1dif n GLY 52 N 1.53 0.96 3.64 -0.02 0.00 -1.15 -5.12 105.19 105.03 1dif n GLY 52 Ca 0.22 -1.91 -0.28 0.00 0.00 0.00 0.00 46.02 44.05 1dif n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1dif s PHE 53 N -2.48 2.83 0.29 1.61 0.40 -1.26 -1.74 117.98 117.63 1dif s PHE 53 Ca 0.00 -0.13 0.07 0.00 -0.60 0.00 0.00 56.93 56.27 1dif s PHE 53 Cb 0.00 -1.41 -0.06 0.00 0.51 0.00 0.00 43.02 42.06 1dif s PHE 53 CO 0.00 0.49 -0.05 0.96 0.70 0.00 0.00 175.22 177.32 1dif s ILE 54 N -1.55 1.67 -0.01 0.64 -4.36 -0.07 -4.96 121.20 112.56 1dif s ILE 54 Ca 0.26 -2.12 -0.12 0.00 -0.26 0.00 0.00 60.65 58.41 1dif s ILE 54 Cb -0.10 -2.52 -0.05 0.00 1.25 0.00 0.00 42.46 41.04 1dif s ILE 54 CO 0.17 -0.25 0.35 -0.54 0.24 0.00 0.00 174.94 174.91 1dif s LYS 55 N -3.73 3.78 0.19 0.37 1.02 -1.26 -0.93 119.74 119.19 1dif s LYS 55 Ca 0.31 0.25 0.00 0.00 0.02 0.00 0.00 55.97 56.54 1dif s LYS 55 Cb 0.04 -3.17 -0.04 0.00 -0.52 0.00 0.00 37.83 34.14 1dif s LYS 55 CO 0.13 0.68 0.08 0.14 -0.92 0.00 0.00 175.35 175.46 1dif s VAL 56 N -1.14 0.28 -0.14 3.17 -7.23 -0.31 -4.63 120.40 110.40 1dif s VAL 56 Ca 0.24 -1.97 -0.03 0.00 -1.81 0.00 0.00 61.98 58.41 1dif s VAL 56 Cb -0.15 -2.35 -0.03 0.00 0.56 0.00 0.00 36.38 34.42 1dif s VAL 56 CO 0.13 -0.21 -0.05 -0.13 -0.31 0.00 0.00 175.10 174.53 1dif s ARG 57 N -4.06 3.55 -0.27 4.82 0.52 -0.28 -1.70 118.95 121.52 1dif s ARG 57 Ca 0.32 -0.54 -0.13 0.00 -0.52 0.00 0.00 55.73 54.86 1dif s ARG 57 Cb 0.07 -2.85 -0.04 0.00 0.52 0.00 0.00 34.95 32.65 1dif s ARG 57 CO 0.08 0.28 0.28 -1.14 0.02 0.00 0.00 175.30 174.83 1dif s GLN 58 N 0.23 3.99 0.01 3.54 0.74 0.12 -0.92 119.66 127.38 1dif s GLN 58 Ca -0.03 -0.13 0.03 0.00 0.05 0.00 0.00 55.36 55.28 1dif s GLN 58 Cb -0.14 -3.65 -0.03 0.00 1.10 0.00 0.00 33.01 30.29 1dif s GLN 58 CO 0.03 -0.21 -0.06 0.71 -0.55 0.00 0.00 175.29 175.22 1dif s TYR 59 N 1.85 2.92 0.26 1.67 1.51 0.42 -1.96 117.35 124.02 1dif s TYR 59 Ca 0.11 -0.02 0.08 0.00 -1.01 0.00 0.00 57.07 56.23 1dif s TYR 59 Cb -0.16 -1.61 -0.04 0.00 -0.11 0.00 0.00 41.96 40.04 1dif s TYR 59 CO 0.10 0.39 0.15 -0.51 -1.11 0.00 0.00 175.55 174.58 1dif s ASP 60 N -1.46 5.31 -1.40 2.29 1.01 -1.26 -1.55 116.67 119.61 1dif s ASP 60 Ca 0.18 -0.34 -0.08 0.00 0.71 0.00 0.00 52.55 53.02 1dif s ASP 60 Cb -0.11 -1.28 0.04 0.00 1.01 0.00 0.00 42.92 42.57 1dif s ASP 60 CO 0.08 -0.03 1.00 0.00 0.21 0.00 0.00 175.17 176.43 1dif n GLN 61 N -1.12 -6.35 -3.11 8.23 1.13 -1.12 -4.91 117.38 110.13 1dif n GLN 61 Ca -0.07 0.71 -0.39 0.00 -1.94 0.00 0.00 57.00 55.30 1dif n GLN 61 Cb 0.58 -5.61 -0.05 0.00 0.11 0.00 0.00 30.24 25.27 1dif n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1dif s ILE 62 N -3.38 4.79 -0.10 5.09 -1.09 0.29 -4.71 121.20 122.09 1dif s ILE 62 Ca 0.45 1.42 -0.19 0.00 -2.23 0.00 0.00 60.65 60.10 1dif s ILE 62 Cb -0.21 -4.01 -0.04 0.00 -1.58 0.00 0.00 42.46 36.61 1dif s ILE 62 CO 0.78 0.41 0.52 -0.22 -1.23 0.00 0.00 174.94 175.20 1dif s LEU 63 N -0.25 4.29 0.32 2.97 2.96 -1.26 -0.66 118.68 127.05 1dif s LEU 63 Ca 0.34 0.89 0.10 0.00 -0.22 0.00 0.00 54.13 55.25 1dif s LEU 63 Cb -0.19 -2.77 -0.06 0.00 0.50 0.00 0.00 46.19 43.67 1dif s LEU 63 CO 0.20 -0.01 -0.13 -0.63 -1.32 0.00 0.00 176.35 174.46 1dif s ILE 64 N 0.60 2.29 -0.13 6.68 1.01 -0.32 -4.55 121.20 126.77 1dif s ILE 64 Ca 0.28 -2.28 0.00 0.00 0.00 0.00 0.00 60.65 58.66 1dif s ILE 64 Cb -0.16 -2.50 0.02 0.00 0.01 0.00 0.00 42.46 39.84 1dif s ILE 64 CO 0.12 -0.29 -0.13 -1.61 0.00 0.00 0.00 174.94 173.03 1dif s GLU 65 N -3.58 2.10 -0.34 2.79 2.02 -0.75 -1.51 118.70 119.43 1dif s GLU 65 Ca 0.31 -0.49 -0.10 0.00 0.02 0.00 0.00 54.97 54.71 1dif s GLU 65 Cb -0.00 -1.94 0.00 0.00 0.10 0.00 0.00 34.13 32.29 1dif s GLU 65 CO 0.16 -0.21 0.18 0.42 0.02 0.00 0.00 175.26 175.82 1dif s ILE 66 N 1.45 4.67 -1.57 -1.63 1.01 0.85 -1.73 121.20 124.24 1dif s ILE 66 Ca 0.03 -0.55 -0.16 0.00 0.00 0.00 0.00 60.65 59.97 1dif s ILE 66 Cb -0.13 -3.46 0.13 0.00 0.01 0.00 0.00 42.46 39.01 1dif s ILE 66 CO -0.09 -0.05 0.74 0.00 0.00 0.00 0.00 174.94 175.55 1dif n GLY 68 N -1.36 0.98 3.54 0.00 0.00 -1.26 -5.04 105.19 102.05 1dif n GLY 68 Ca 0.06 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 1dif n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1dif s HIS 69 N -2.81 3.12 0.43 1.61 4.02 0.36 -5.06 115.29 116.96 1dif s HIS 69 Ca 0.00 -0.19 -0.14 0.00 1.02 0.00 0.00 55.06 55.75 1dif s HIS 69 Cb 0.00 -2.06 -0.08 0.00 -1.02 0.00 0.00 32.58 29.42 1dif s HIS 69 CO 0.00 -0.03 0.85 0.15 1.02 0.00 0.00 174.74 176.73 1dif s LYS 70 N 0.63 3.90 0.04 1.40 1.02 -1.26 -0.10 119.74 125.37 1dif s LYS 70 Ca 0.01 0.71 -0.15 0.00 0.02 0.00 0.00 55.97 56.56 1dif s LYS 70 Cb -0.14 -2.30 0.02 0.00 -0.52 0.00 0.00 37.83 34.90 1dif s LYS 70 CO 0.02 -0.09 0.34 0.00 -0.92 0.00 0.00 175.35 174.70 1dif s ALA 71 N -2.38 -0.78 -0.05 5.17 0.00 -0.57 -4.69 121.76 118.46 1dif s ALA 71 Ca 0.55 0.09 -0.01 0.00 0.00 0.00 0.00 51.96 52.59 1dif s ALA 71 Cb -0.10 0.33 0.03 0.00 0.00 0.00 0.00 23.12 23.38 1dif s ALA 71 CO 0.28 -0.43 0.03 0.42 0.00 0.00 0.00 175.76 176.06 1dif s ILE 72 N -2.55 0.08 0.00 0.00 1.01 -1.26 -1.18 121.20 117.31 1dif s ILE 72 Ca -0.05 0.26 0.00 0.00 0.00 0.00 0.00 60.65 60.86 1dif s ILE 72 Cb -0.01 -0.27 0.00 0.00 0.01 0.00 0.00 42.46 42.19 1dif s ILE 72 CO -0.03 0.19 0.00 0.61 0.00 0.00 0.00 174.94 175.71 1dif n GLY 73 N 4.96 0.66 3.76 6.18 0.00 0.17 -4.84 105.19 116.07 1dif n GLY 73 Ca -0.10 -0.79 -0.40 0.00 0.00 0.00 0.00 46.02 44.73 1dif n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1dif s THR 74 N -2.13 4.25 -0.01 2.61 2.01 -1.26 -0.54 115.64 120.57 1dif s THR 74 Ca 0.00 1.90 0.04 0.00 0.31 0.00 0.00 61.69 63.95 1dif s THR 74 Cb 0.00 -4.24 -0.01 0.00 0.01 0.00 0.00 72.50 68.26 1dif s THR 74 CO 0.00 0.49 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.60 1dif s VAL 75 N -1.04 1.08 -0.16 3.82 1.01 -0.60 -4.41 120.40 120.11 1dif s VAL 75 Ca 0.39 -0.60 -0.05 0.00 0.00 0.00 0.00 61.98 61.72 1dif s VAL 75 Cb -0.24 -0.90 -0.03 0.00 0.00 0.00 0.00 36.38 35.20 1dif s VAL 75 CO 0.29 0.29 -0.01 -0.76 0.00 0.00 0.00 175.10 174.91 1dif s LEU 76 N -0.36 3.43 -0.08 3.92 1.43 -0.21 -0.43 118.68 126.37 1dif s LEU 76 Ca 0.05 -0.05 0.03 0.00 -1.03 0.00 0.00 54.13 53.13 1dif s LEU 76 Cb -0.05 -1.83 -0.02 0.00 0.03 0.00 0.00 46.19 44.32 1dif s LEU 76 CO -0.00 0.19 -0.18 -0.69 0.23 0.00 0.00 176.35 175.89 1dif s VAL 77 N 0.27 2.64 -0.01 -1.59 1.01 -0.09 0.33 120.40 122.96 1dif s VAL 77 Ca -0.01 -0.85 -0.08 0.00 0.00 0.00 0.00 61.98 61.04 1dif s VAL 77 Cb -0.13 -2.03 0.03 0.00 0.00 0.00 0.00 36.38 34.24 1dif s VAL 77 CO 0.02 0.56 0.35 0.61 0.00 0.00 0.00 175.10 176.64 1dif n GLY 78 N 2.99 0.51 2.41 4.51 0.00 -0.63 -1.13 105.19 113.85 1dif n GLY 78 Ca -0.18 -0.89 -0.38 0.00 0.00 0.00 0.00 46.02 44.57 1dif n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1dif n PRO 79 N -0.25 3.40 -2.84 1.61 -0.04 -1.26 -1.97 135.00 133.65 1dif n PRO 79 Ca 0.01 -2.18 -0.34 0.00 -0.04 0.00 0.00 63.50 60.95 1dif n PRO 79 Cb 0.16 -2.84 -0.07 0.00 -0.04 0.00 0.00 33.50 30.72 1dif n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1dif s THR 80 N 2.47 4.36 0.45 0.52 -1.32 -1.26 -4.95 115.64 115.92 1dif s THR 80 Ca 0.64 1.55 0.19 0.00 -1.21 0.00 0.00 61.69 62.86 1dif s THR 80 Cb 0.17 -3.74 0.23 0.00 -1.51 0.00 0.00 72.50 67.65 1dif s THR 80 CO -0.06 -0.15 2.04 1.55 -2.21 0.00 0.00 174.62 175.79 1dif h PRO 81 N 2.38 0.00 -4.50 7.08 0.13 -1.99 -3.43 132.00 131.67 1dif h PRO 81 Ca -0.48 0.00 -0.28 0.00 -0.87 0.00 0.00 66.00 64.37 1dif h PRO 81 Cb 1.18 0.00 -0.22 0.00 0.13 0.00 0.00 31.00 32.09 1dif h PRO 81 CO 0.63 0.15 -0.74 0.08 -0.23 0.00 0.00 178.00 177.89 1dif s VAL 82 N -4.53 0.50 0.02 1.56 1.01 -1.26 -5.07 120.40 112.63 1dif s VAL 82 Ca -0.04 -0.92 -0.29 0.00 0.00 0.00 0.00 61.98 60.73 1dif s VAL 82 Cb 0.15 -0.55 -0.04 0.00 0.00 0.00 0.00 36.38 35.94 1dif s VAL 82 CO 0.65 -0.30 0.95 0.20 0.00 0.00 0.00 175.10 176.61 1dif s ASN 83 N -1.32 7.37 -0.16 3.32 0.01 -1.26 -4.62 114.94 118.29 1dif s ASN 83 Ca -0.08 1.66 0.02 0.00 -0.71 0.00 0.00 52.86 53.74 1dif s ASN 83 Cb -0.09 -2.56 0.01 0.00 0.41 0.00 0.00 41.25 39.03 1dif s ASN 83 CO 0.00 -0.20 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.56 1dif s ILE 84 N 0.73 2.04 -0.37 0.60 1.01 0.71 -1.11 121.20 124.81 1dif s ILE 84 Ca 0.50 -0.95 -0.15 0.00 0.00 0.00 0.00 60.65 60.04 1dif s ILE 84 Cb -0.21 -1.83 0.00 0.00 0.01 0.00 0.00 42.46 40.43 1dif s ILE 84 CO 0.28 0.54 0.36 -0.63 0.00 0.00 0.00 174.94 175.49 1dif s ILE 85 N 1.04 5.17 0.19 2.92 -1.09 -0.33 -0.83 121.20 128.27 1dif s ILE 85 Ca -0.01 -0.18 0.01 0.00 -2.23 0.00 0.00 60.65 58.23 1dif s ILE 85 Cb -0.14 -3.88 0.04 0.00 -1.58 0.00 0.00 42.46 36.89 1dif s ILE 85 CO -0.07 -0.20 0.26 0.61 -1.23 0.00 0.00 174.94 174.31 1dif n GLY 86 N 5.04 1.14 0.24 6.18 0.00 -1.17 -1.46 105.19 115.16 1dif n GLY 86 Ca -0.09 -2.04 0.08 0.00 0.00 0.00 0.00 46.02 43.97 1dif n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1dif h ARG 87 N 0.00 0.00 -0.66 1.61 3.08 -1.30 -1.25 114.38 115.85 1dif h ARG 87 Ca -0.09 0.00 0.08 0.00 0.07 0.00 0.00 59.98 60.04 1dif h ARG 87 Cb 0.35 0.00 -0.04 0.00 0.08 0.00 0.00 29.97 30.36 1dif h ARG 87 CO 0.10 0.17 0.44 -2.95 -1.07 0.00 0.00 179.97 176.66 1dif h ASN 88 N 0.00 0.54 0.09 7.04 -1.07 -1.80 -1.80 115.58 118.58 1dif h ASN 88 Ca -0.00 0.01 -0.27 0.00 0.07 0.00 0.00 56.30 56.11 1dif h ASN 88 Cb 0.35 -0.11 -0.05 0.00 -2.07 0.00 0.00 38.32 36.44 1dif h ASN 88 CO 0.02 0.34 -2.18 0.18 0.07 0.00 0.00 177.43 175.86 1dif n LEU 89 N -4.48 0.12 -0.25 6.14 4.77 -0.85 -4.38 117.00 118.07 1dif n LEU 89 Ca 0.10 0.06 -0.06 0.00 -0.03 0.00 0.00 56.01 56.07 1dif n LEU 89 Cb 0.28 0.34 0.05 0.00 -2.33 0.00 0.00 43.42 41.75 1dif n LEU 89 CO 0.34 0.35 1.06 -0.07 -1.33 0.00 0.00 177.39 177.74 1dif h LEU 90 N 0.00 0.90 -1.67 2.23 3.38 -0.98 -1.69 115.31 117.48 1dif h LEU 90 Ca -0.38 -0.13 0.02 0.00 0.09 0.00 0.00 57.88 57.48 1dif h LEU 90 Cb 1.91 -0.23 -0.02 0.00 0.09 0.00 0.00 40.66 42.41 1dif h LEU 90 CO 0.03 0.78 0.26 0.71 0.09 0.00 0.00 178.44 180.30 1dif h THR 91 N 0.96 1.05 0.00 0.22 1.35 -1.56 -2.47 112.91 112.46 1dif h THR 91 Ca 0.24 -0.15 -0.07 0.00 -0.55 0.00 0.00 66.41 65.87 1dif h THR 91 Cb 0.11 0.57 -0.01 0.00 -1.73 0.00 0.00 68.15 67.09 1dif h THR 91 CO -0.03 0.08 -0.35 1.56 -0.25 0.00 0.00 175.52 176.53 1dif h GLN 92 N 0.44 0.00 -0.16 4.72 4.20 -1.51 -2.60 115.11 120.19 1dif h GLN 92 Ca 0.15 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.86 1dif h GLN 92 Cb 0.07 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.85 1dif h GLN 92 CO -0.04 0.35 0.00 0.44 -0.67 0.00 0.00 178.83 178.92 1dif n ILE 93 N -3.62 0.20 -1.86 2.54 -5.35 -0.98 -4.94 119.36 105.35 1dif n ILE 93 Ca -0.01 -0.42 0.00 0.00 -0.27 0.00 0.00 62.75 62.06 1dif n ILE 93 Cb 0.47 0.62 0.00 0.00 -1.74 0.00 0.00 39.64 38.99 1dif n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1dif n GLY 94 N 1.23 0.56 3.74 3.28 0.00 -0.98 -5.01 105.19 108.01 1dif n GLY 94 Ca 0.17 -0.79 -0.40 0.00 0.00 0.00 0.00 46.02 45.00 1dif n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1dif s THR 96 N -0.11 1.42 -0.15 0.00 -4.23 -1.26 -4.76 115.64 106.55 1dif s THR 96 Ca 0.42 -1.94 -0.08 0.00 -1.18 0.00 0.00 61.69 58.91 1dif s THR 96 Cb -0.22 -1.76 -0.04 0.00 1.34 0.00 0.00 72.50 71.82 1dif s THR 96 CO 0.27 -0.54 0.14 -0.76 -0.54 0.00 0.00 174.62 173.18 1dif s LEU 97 N -2.87 4.32 -0.05 4.79 1.43 -1.26 -5.09 118.68 119.96 1dif s LEU 97 Ca 0.15 0.38 0.01 0.00 -1.03 0.00 0.00 54.13 53.65 1dif s LEU 97 Cb -0.02 -2.08 0.02 0.00 0.03 0.00 0.00 46.19 44.14 1dif s LEU 97 CO 0.04 0.33 -0.07 0.20 0.23 0.00 0.00 176.35 177.07 1dif s ASN 98 N -0.52 1.15 0.00 2.29 -0.87 -1.26 -5.30 114.94 110.43 1dif s ASN 98 Ca 0.12 -0.17 0.00 0.00 -1.57 0.00 0.00 52.86 51.24 1dif s ASN 98 Cb -0.12 -0.53 0.00 0.00 -0.02 0.00 0.00 41.25 40.58 1dif s ASN 98 CO 0.02 -0.02 0.00 2.22 -2.57 0.00 0.00 177.10 176.75