#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a8k s GLN 2 N 0.00 2.72 -0.17 0.54 0.74 -1.26 -5.09 119.66 117.15 1a8k s GLN 2 Ca 0.00 -1.08 -0.11 0.00 0.05 0.00 0.00 55.36 54.21 1a8k s GLN 2 Cb 0.00 -3.26 -0.05 0.00 1.10 0.00 0.00 33.01 30.80 1a8k s GLN 2 CO 0.00 -0.54 0.20 0.42 -0.55 0.00 0.00 175.29 174.82 1a8k s ILE 3 N 1.37 5.37 0.31 -2.34 1.01 -1.26 -5.09 121.20 120.57 1a8k s ILE 3 Ca -0.01 0.35 0.03 0.00 0.00 0.00 0.00 60.65 61.01 1a8k s ILE 3 Cb -0.18 -3.53 -0.03 0.00 0.01 0.00 0.00 42.46 38.73 1a8k s ILE 3 CO 0.00 0.44 0.48 0.42 0.00 0.00 0.00 174.94 176.29 1a8k s THR 4 N 0.21 5.00 -0.23 2.92 -4.23 -1.26 -5.04 115.64 113.00 1a8k s THR 4 Ca 0.12 -0.70 0.14 0.00 -1.18 0.00 0.00 61.69 60.08 1a8k s THR 4 Cb -0.12 -3.80 0.66 0.00 1.34 0.00 0.00 72.50 70.58 1a8k s THR 4 CO 0.01 -0.43 1.60 0.18 -0.54 0.00 0.00 174.62 175.44 1a8k n LEU 5 N -1.66 4.89 0.18 4.79 4.77 -1.26 -4.35 117.00 124.35 1a8k n LEU 5 Ca -0.05 -3.09 0.14 0.00 -0.03 0.00 0.00 56.01 52.97 1a8k n LEU 5 Cb 0.57 -0.63 0.48 0.00 -2.33 0.00 0.00 43.42 41.50 1a8k n LEU 5 CO 0.47 0.73 0.89 -0.50 -1.33 0.00 0.00 177.39 177.65 1a8k h TRP 6 N 2.55 0.00 -3.52 -1.77 4.06 -2.06 -3.43 115.95 111.79 1a8k h TRP 6 Ca 0.07 0.00 -0.32 0.00 2.06 0.00 0.00 58.89 60.70 1a8k h TRP 6 Cb 1.80 0.00 -0.16 0.00 -1.00 0.00 0.00 29.16 29.80 1a8k h TRP 6 CO 0.87 0.00 -0.72 0.15 -3.56 0.00 0.00 178.44 175.18 1a8k s LYS 7 N -3.34 0.99 0.05 0.49 1.02 -1.26 -5.09 119.74 112.59 1a8k s LYS 7 Ca 0.05 -1.36 -0.30 0.00 0.02 0.00 0.00 55.97 54.38 1a8k s LYS 7 Cb 0.09 -0.58 -0.09 0.00 -0.52 0.00 0.00 37.83 36.73 1a8k s LYS 7 CO 0.52 0.07 1.84 1.03 -0.92 0.00 0.00 175.35 177.90 1a8k s ARG 8 N -3.46 4.15 0.00 1.68 0.52 -1.26 -4.84 118.95 115.74 1a8k s ARG 8 Ca 0.13 2.51 -0.19 0.00 -0.52 0.00 0.00 55.73 57.66 1a8k s ARG 8 Cb 0.01 -3.89 -0.23 0.00 0.52 0.00 0.00 34.95 31.35 1a8k s ARG 8 CO 0.00 -0.88 1.29 -0.35 0.02 0.00 0.00 175.30 175.39 1a8k n PRO 9 N 6.67 0.00 -3.07 3.54 -0.04 -1.26 -4.91 135.00 135.93 1a8k n PRO 9 Ca 0.18 -0.75 -0.36 0.00 -0.04 0.00 0.00 63.50 62.53 1a8k n PRO 9 Cb 0.40 -2.20 -0.06 0.00 -0.04 0.00 0.00 33.50 31.60 1a8k n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1a8k s LEU 10 N 0.00 4.29 0.05 1.53 2.01 -1.26 -2.53 118.68 122.77 1a8k s LEU 10 Ca 0.43 1.44 -0.07 0.00 0.01 0.00 0.00 54.13 55.93 1a8k s LEU 10 Cb 0.09 -3.71 -0.01 0.00 0.01 0.00 0.00 46.19 42.57 1a8k s LEU 10 CO 0.22 -0.02 0.14 0.54 1.01 0.00 0.00 176.35 178.24 1a8k s VAL 11 N -1.61 0.13 -0.14 -1.59 0.11 -0.77 -4.97 120.40 111.56 1a8k s VAL 11 Ca 0.46 -1.09 -0.11 0.00 -2.93 0.00 0.00 61.98 58.31 1a8k s VAL 11 Cb -0.16 -1.04 -0.05 0.00 -1.53 0.00 0.00 36.38 33.60 1a8k s VAL 11 CO 0.20 -0.60 0.22 -0.89 -3.33 0.00 0.00 175.10 170.71 1a8k s THR 12 N -2.96 5.36 0.00 5.04 2.01 -1.26 -0.95 115.64 122.88 1a8k s THR 12 Ca -0.02 0.39 0.06 0.00 0.31 0.00 0.00 61.69 62.43 1a8k s THR 12 Cb 0.01 -3.53 -0.02 0.00 0.01 0.00 0.00 72.50 68.97 1a8k s THR 12 CO -0.06 0.50 -0.18 0.27 -0.69 0.00 0.00 174.62 174.45 1a8k s ILE 13 N -0.23 1.47 -0.36 1.82 -4.36 0.66 -1.14 121.20 119.06 1a8k s ILE 13 Ca 0.15 -0.90 -0.10 0.00 -0.26 0.00 0.00 60.65 59.54 1a8k s ILE 13 Cb -0.13 -1.24 0.03 0.00 1.25 0.00 0.00 42.46 42.37 1a8k s ILE 13 CO 0.04 0.32 0.18 -0.75 0.24 0.00 0.00 174.94 174.97 1a8k s LYS 14 N -0.67 2.84 -0.15 0.37 2.20 -0.75 -0.88 119.74 122.70 1a8k s LYS 14 Ca 0.07 -1.06 0.01 0.00 -0.36 0.00 0.00 55.97 54.63 1a8k s LYS 14 Cb -0.08 -3.66 0.02 0.00 -1.51 0.00 0.00 37.83 32.60 1a8k s LYS 14 CO 0.00 -0.66 -0.19 -1.50 -0.36 0.00 0.00 175.35 172.64 1a8k s ILE 15 N 1.53 1.90 -1.10 5.43 2.07 0.24 -2.65 121.20 128.63 1a8k s ILE 15 Ca 0.02 -0.86 0.00 0.00 -1.41 0.00 0.00 60.65 58.39 1a8k s ILE 15 Cb -0.19 -1.72 0.00 0.00 0.13 0.00 0.00 42.46 40.68 1a8k s ILE 15 CO 0.06 0.52 0.00 0.61 -1.91 0.00 0.00 174.94 174.21 1a8k n GLY 16 N 4.41 1.16 1.06 1.50 0.00 -1.26 -2.43 105.19 109.63 1a8k n GLY 16 Ca -0.20 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.40 1a8k n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a8k n GLY 17 N -1.45 0.73 3.31 -0.02 0.00 -1.26 -5.06 105.19 101.44 1a8k n GLY 17 Ca -0.10 -0.03 -0.31 0.00 0.00 0.00 0.00 46.02 45.57 1a8k n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1a8k s GLN 18 N -0.50 2.24 0.20 1.61 -0.21 -1.02 -5.10 119.66 116.88 1a8k s GLN 18 Ca 0.00 -0.91 -0.10 0.00 0.02 0.00 0.00 55.36 54.37 1a8k s GLN 18 Cb 0.00 -2.09 -0.07 0.00 1.00 0.00 0.00 33.01 31.85 1a8k s GLN 18 CO 0.00 0.52 0.52 -0.51 -2.12 0.00 0.00 175.29 173.70 1a8k s LEU 19 N -0.51 4.21 -0.15 2.90 1.43 -1.26 0.80 118.68 126.11 1a8k s LEU 19 Ca 0.07 0.89 -0.30 0.00 -1.03 0.00 0.00 54.13 53.76 1a8k s LEU 19 Cb -0.11 -3.56 0.12 0.00 0.03 0.00 0.00 46.19 42.67 1a8k s LEU 19 CO 0.00 -0.03 0.96 -0.54 0.23 0.00 0.00 176.35 176.97 1a8k s LYS 20 N -2.65 0.65 0.52 1.70 1.02 -0.06 -4.92 119.74 116.00 1a8k s LYS 20 Ca 0.45 0.16 -0.16 0.00 0.02 0.00 0.00 55.97 56.43 1a8k s LYS 20 Cb -0.12 0.31 -0.08 0.00 -0.52 0.00 0.00 37.83 37.42 1a8k s LYS 20 CO 0.21 -0.20 0.99 -1.21 -0.92 0.00 0.00 175.35 174.22 1a8k s GLU 21 N -1.13 3.91 -0.12 1.68 0.41 -1.26 -0.24 118.70 121.95 1a8k s GLU 21 Ca -0.03 0.95 -0.18 0.00 -0.41 0.00 0.00 54.97 55.31 1a8k s GLU 21 Cb -0.00 -2.13 0.04 0.00 -1.78 0.00 0.00 34.13 30.26 1a8k s GLU 21 CO 0.03 -0.30 0.46 0.00 -0.49 0.00 0.00 175.26 174.95 1a8k s ALA 22 N -2.64 -1.14 0.06 5.21 0.00 -0.13 -4.55 121.76 118.57 1a8k s ALA 22 Ca 0.59 1.06 -0.09 0.00 0.00 0.00 0.00 51.96 53.52 1a8k s ALA 22 Cb -0.10 -0.44 -0.05 0.00 0.00 0.00 0.00 23.12 22.52 1a8k s ALA 22 CO 0.32 -0.25 0.36 -1.17 0.00 0.00 0.00 175.76 175.02 1a8k s LEU 23 N -0.36 4.35 -0.35 0.00 0.20 -1.02 -1.85 118.68 119.66 1a8k s LEU 23 Ca -0.05 0.71 -0.18 0.00 0.69 0.00 0.00 54.13 55.30 1a8k s LEU 23 Cb -0.03 -2.89 -0.00 0.00 -0.43 0.00 0.00 46.19 42.83 1a8k s LEU 23 CO 0.03 0.19 0.51 -0.76 -0.29 0.00 0.00 176.35 176.03 1a8k s LEU 24 N -1.89 4.36 -0.28 -0.68 1.02 -1.05 0.36 118.68 120.52 1a8k s LEU 24 Ca 0.32 -0.05 0.02 0.00 0.02 0.00 0.00 54.13 54.44 1a8k s LEU 24 Cb -0.14 -2.58 0.08 0.00 0.02 0.00 0.00 46.19 43.57 1a8k s LEU 24 CO 0.18 -0.48 -0.02 -0.62 0.02 0.00 0.00 176.35 175.43 1a8k s ASP 25 N 1.76 4.25 0.27 2.29 -1.08 -0.01 -4.84 116.67 119.32 1a8k s ASP 25 Ca 0.18 -1.55 0.24 0.00 -0.52 0.00 0.00 52.55 50.91 1a8k s ASP 25 Cb -0.15 -1.34 0.98 0.00 -1.46 0.00 0.00 42.92 40.94 1a8k s ASP 25 CO 0.13 -0.29 1.73 0.35 0.52 0.00 0.00 175.17 177.62 1a8k n THR 26 N 4.53 0.80 -0.50 1.71 -2.24 -1.26 -3.08 114.28 114.23 1a8k n THR 26 Ca -0.07 0.17 0.08 0.00 -2.27 0.00 0.00 64.05 61.97 1a8k n THR 26 Cb 0.43 -1.11 0.34 0.00 -2.10 0.00 0.00 70.33 67.89 1a8k n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a8k n GLY 27 N 0.13 2.58 3.21 3.38 0.00 -1.26 -4.84 105.19 108.39 1a8k n GLY 27 Ca 0.02 -0.79 -0.30 0.00 0.00 0.00 0.00 46.02 44.95 1a8k n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a8k s ALA 28 N -2.04 2.00 0.03 4.61 0.00 -1.18 -5.01 121.76 120.19 1a8k s ALA 28 Ca 0.48 -0.91 0.13 0.00 0.00 0.00 0.00 51.96 51.66 1a8k s ALA 28 Cb 0.32 -0.70 0.15 0.00 0.00 0.00 0.00 23.12 22.89 1a8k s ALA 28 CO 0.20 0.31 1.48 -0.44 0.00 0.00 0.00 175.76 177.32 1a8k h ASP 29 N 6.46 0.00 -3.13 0.00 3.32 -1.88 -1.81 116.42 119.39 1a8k h ASP 29 Ca -0.26 0.00 -0.57 0.00 0.02 0.00 0.00 57.03 56.22 1a8k h ASP 29 Cb 1.21 0.00 -0.13 0.00 0.22 0.00 0.00 39.33 40.62 1a8k h ASP 29 CO 0.47 0.62 -0.51 -1.81 -1.72 0.00 0.00 179.24 176.30 1a8k s ASP 30 N -6.56 2.85 -0.25 6.45 1.01 -1.26 -2.56 116.67 116.34 1a8k s ASP 30 Ca 0.02 -1.70 -0.05 0.00 0.71 0.00 0.00 52.55 51.53 1a8k s ASP 30 Cb 0.09 0.55 -0.00 0.00 1.01 0.00 0.00 42.92 44.57 1a8k s ASP 30 CO 0.75 -0.96 0.01 -0.89 0.21 0.00 0.00 175.17 174.30 1a8k s THR 31 N -3.19 3.62 -0.16 -1.27 2.01 -1.26 -3.54 115.64 111.85 1a8k s THR 31 Ca 0.23 -0.59 -0.01 0.00 0.31 0.00 0.00 61.69 61.63 1a8k s THR 31 Cb 0.02 -2.76 -0.01 0.00 0.01 0.00 0.00 72.50 69.76 1a8k s THR 31 CO 0.15 0.27 -0.10 0.54 -0.69 0.00 0.00 174.62 174.78 1a8k s VAL 32 N 1.48 3.15 0.02 3.82 0.11 -1.16 0.16 120.40 127.99 1a8k s VAL 32 Ca 0.04 -0.61 0.04 0.00 -2.93 0.00 0.00 61.98 58.52 1a8k s VAL 32 Cb -0.16 -2.36 -0.04 0.00 -1.53 0.00 0.00 36.38 32.30 1a8k s VAL 32 CO -0.01 0.49 -0.06 -0.63 -3.33 0.00 0.00 175.10 171.57 1a8k s ILE 33 N 0.72 3.68 1.02 7.04 -1.09 0.16 -1.10 121.20 131.62 1a8k s ILE 33 Ca -0.05 -0.84 -0.11 0.00 -2.23 0.00 0.00 60.65 57.42 1a8k s ILE 33 Cb -0.15 -2.63 0.20 0.00 -1.58 0.00 0.00 42.46 38.30 1a8k s ILE 33 CO 0.02 0.34 1.09 -1.83 -1.23 0.00 0.00 174.94 173.32 1a8k s GLU 34 N -1.59 0.24 -0.19 2.79 -1.05 -1.26 -1.28 118.70 116.36 1a8k s GLU 34 Ca 0.18 1.15 -0.39 0.00 -0.15 0.00 0.00 54.97 55.77 1a8k s GLU 34 Cb -0.11 -1.67 -0.15 0.00 -0.44 0.00 0.00 34.13 31.76 1a8k s GLU 34 CO 0.09 -3.04 1.69 0.39 0.95 0.00 0.00 175.26 175.34 1a8k n GLU 35 N -4.47 1.27 -3.58 -4.83 -0.58 -1.23 -4.50 120.64 102.72 1a8k n GLU 35 Ca 0.07 0.46 -0.10 0.00 -0.42 0.00 0.00 57.16 57.18 1a8k n GLU 35 Cb 0.53 -2.16 -0.02 0.00 -0.57 0.00 0.00 31.44 29.23 1a8k n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1a8k s MET 36 N 3.03 1.46 -0.64 3.49 0.23 -1.26 -5.05 119.30 120.56 1a8k s MET 36 Ca 0.95 -0.66 -0.20 0.00 -1.03 0.00 0.00 55.69 54.76 1a8k s MET 36 Cb -1.01 0.60 0.10 0.00 -1.53 0.00 0.00 34.83 32.99 1a8k s MET 36 CO 0.61 -0.65 0.81 -1.12 -2.03 0.00 0.00 175.02 172.63 1a8k s SER 37 N -2.81 6.23 -0.12 -1.18 0.01 -1.26 -5.02 113.70 109.55 1a8k s SER 37 Ca 0.05 -1.39 -0.02 0.00 1.31 0.00 0.00 55.95 55.90 1a8k s SER 37 Cb -0.03 -2.34 -0.03 0.00 0.21 0.00 0.00 66.02 63.83 1a8k s SER 37 CO -0.06 -1.19 -0.04 -0.76 0.41 0.00 0.00 173.24 171.60 1a8k s LEU 38 N 3.01 3.30 0.82 2.44 1.43 -1.26 -5.04 118.68 123.38 1a8k s LEU 38 Ca 0.16 -0.04 -0.11 0.00 -1.03 0.00 0.00 54.13 53.11 1a8k s LEU 38 Cb -0.20 -1.76 0.09 0.00 0.03 0.00 0.00 46.19 44.34 1a8k s LEU 38 CO 0.06 0.27 1.09 -2.84 0.23 0.00 0.00 176.35 175.15 1a8k s PRO 39 N -0.23 1.86 0.00 1.29 0.02 -1.26 -4.92 135.00 131.77 1a8k s PRO 39 Ca 0.04 0.93 0.00 0.00 0.02 0.00 0.00 61.00 61.99 1a8k s PRO 39 Cb -0.13 -1.87 0.00 0.00 0.02 0.00 0.00 34.50 32.52 1a8k s PRO 39 CO 0.02 -1.85 0.00 0.41 -0.33 0.00 0.00 177.00 175.25 1a8k n GLY 40 N -1.36 1.01 3.52 0.52 0.00 -1.26 -5.01 105.19 102.61 1a8k n GLY 40 Ca 0.08 -2.27 -0.38 0.00 0.00 0.00 0.00 46.02 43.46 1a8k n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1a8k s ARG 41 N -1.14 3.78 -0.00 1.61 3.52 -1.26 -5.10 118.95 120.36 1a8k s ARG 41 Ca 0.00 -0.42 -0.02 0.00 -0.13 0.00 0.00 55.73 55.17 1a8k s ARG 41 Cb 0.00 -3.53 -0.04 0.00 -1.56 0.00 0.00 34.95 29.82 1a8k s ARG 41 CO 0.00 -0.21 0.15 1.67 -0.81 0.00 0.00 175.30 176.10 1a8k s TRP 42 N 1.70 3.46 -0.27 5.12 1.48 -1.26 -4.61 118.94 124.56 1a8k s TRP 42 Ca 0.07 0.30 0.02 0.00 -1.06 0.00 0.00 56.10 55.42 1a8k s TRP 42 Cb -0.16 -1.79 0.07 0.00 -1.16 0.00 0.00 33.47 30.43 1a8k s TRP 42 CO 0.08 0.61 -0.03 0.21 -4.06 0.00 0.00 176.95 173.76 1a8k s LYS 43 N -1.90 1.65 0.57 3.25 2.36 -1.07 -4.82 119.74 119.78 1a8k s LYS 43 Ca 0.26 -1.26 -0.18 0.00 -2.55 0.00 0.00 55.97 52.25 1a8k s LYS 43 Cb -0.12 -2.72 -0.11 0.00 -1.05 0.00 0.00 37.83 33.82 1a8k s LYS 43 CO 0.17 -0.70 0.23 -0.35 1.55 0.00 0.00 175.35 176.25 1a8k n PRO 44 N 4.55 0.27 -3.96 4.03 -0.04 -1.26 -2.32 135.00 136.27 1a8k n PRO 44 Ca -0.08 0.11 -0.09 0.00 -0.04 0.00 0.00 63.50 63.39 1a8k n PRO 44 Cb 0.43 -1.41 -0.04 0.00 -0.04 0.00 0.00 33.50 32.44 1a8k n PRO 44 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1a8k s LYS 45 N -1.71 1.74 -0.02 0.54 -0.14 0.54 -4.77 119.74 115.91 1a8k s LYS 45 Ca 0.63 -1.30 0.00 0.00 -1.36 0.00 0.00 55.97 53.94 1a8k s LYS 45 Cb -0.45 0.51 0.02 0.00 -1.68 0.00 0.00 37.83 36.24 1a8k s LYS 45 CO 0.60 -0.75 0.00 1.41 -0.76 0.00 0.00 175.35 175.85 1a8k s MET 46 N -3.64 0.19 0.15 1.68 1.75 -1.26 -0.22 119.30 117.96 1a8k s MET 46 Ca 0.21 0.07 0.04 0.00 -1.25 0.00 0.00 55.69 54.76 1a8k s MET 46 Cb -0.02 -0.36 -0.04 0.00 2.84 0.00 0.00 34.83 37.24 1a8k s MET 46 CO 0.11 -0.11 -0.08 0.96 -0.65 0.00 0.00 175.02 175.25 1a8k s ILE 47 N 0.82 1.06 0.21 10.11 -4.36 -1.00 -4.96 121.20 123.08 1a8k s ILE 47 Ca -0.08 -2.04 0.02 0.00 -0.26 0.00 0.00 60.65 58.30 1a8k s ILE 47 Cb -0.11 -1.88 -0.05 0.00 1.25 0.00 0.00 42.46 41.67 1a8k s ILE 47 CO -0.02 -0.71 0.02 -0.83 0.24 0.00 0.00 174.94 173.64 1a8k s GLY 48 N -3.16 1.43 0.00 6.27 0.00 -1.26 -0.44 107.32 110.16 1a8k s GLY 48 Ca 0.17 -1.70 0.00 0.00 0.00 0.00 0.00 44.72 43.19 1a8k s GLY 48 CO 0.01 -1.59 0.00 0.61 0.00 0.00 0.00 173.10 172.13 1a8k n GLY 49 N -0.34 4.12 0.00 0.20 0.00 0.35 -4.95 105.19 104.57 1a8k n GLY 49 Ca -0.05 -0.87 0.06 0.00 0.00 0.00 0.00 46.02 45.16 1a8k n GLY 49 CO 0.00 0.00 0.00 4.51 0.00 0.00 0.00 173.32 177.83 1a8k n ILE 50 N 0.00 1.12 -0.12 -0.61 0.13 -1.26 -3.18 119.36 115.44 1a8k n ILE 50 Ca 0.00 0.28 -0.21 0.00 -1.10 0.00 0.00 62.75 61.72 1a8k n ILE 50 Cb 0.00 -1.07 -0.12 0.00 -0.84 0.00 0.00 39.64 37.61 1a8k n ILE 50 CO 0.00 0.00 0.00 0.61 2.80 0.00 0.00 176.55 179.96 1a8k n GLY 51 N -0.25 -0.41 0.00 4.50 0.00 -1.26 -5.13 105.19 102.64 1a8k n GLY 51 Ca 0.03 -0.16 0.00 0.00 0.00 0.00 0.00 46.02 45.89 1a8k n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1a8k n GLY 52 N 1.96 -0.47 3.89 -0.02 0.00 -1.19 -5.15 105.19 104.20 1a8k n GLY 52 Ca -0.47 -0.74 -0.27 0.00 0.00 0.00 0.00 46.02 44.54 1a8k n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1a8k s PHE 53 N -4.00 3.39 0.16 1.61 0.40 -1.26 -0.49 117.98 117.79 1a8k s PHE 53 Ca 0.00 0.10 0.01 0.00 -0.60 0.00 0.00 56.93 56.44 1a8k s PHE 53 Cb 0.00 -1.64 -0.04 0.00 0.51 0.00 0.00 43.02 41.85 1a8k s PHE 53 CO 0.00 0.53 0.01 0.96 0.70 0.00 0.00 175.22 177.42 1a8k s ILE 54 N -1.68 0.55 -0.17 0.64 -4.36 0.41 -4.96 121.20 111.64 1a8k s ILE 54 Ca 0.33 -1.96 -0.07 0.00 -0.26 0.00 0.00 60.65 58.69 1a8k s ILE 54 Cb -0.11 -2.10 -0.04 0.00 1.25 0.00 0.00 42.46 41.46 1a8k s ILE 54 CO 0.27 -0.48 0.05 -0.54 0.24 0.00 0.00 174.94 174.48 1a8k s LYS 55 N -3.94 3.83 -0.01 0.37 1.02 -1.26 -2.37 119.74 117.37 1a8k s LYS 55 Ca 0.24 -0.35 0.01 0.00 0.02 0.00 0.00 55.97 55.89 1a8k s LYS 55 Cb 0.06 -3.15 0.00 0.00 -0.52 0.00 0.00 37.83 34.23 1a8k s LYS 55 CO 0.03 0.35 -0.03 0.14 -0.92 0.00 0.00 175.35 174.92 1a8k s VAL 56 N 0.15 0.27 0.13 3.17 -7.23 0.70 -4.51 120.40 113.07 1a8k s VAL 56 Ca 0.04 -0.10 -0.30 0.00 -1.81 0.00 0.00 61.98 59.81 1a8k s VAL 56 Cb -0.12 -0.26 -0.07 0.00 0.56 0.00 0.00 36.38 36.48 1a8k s VAL 56 CO 0.01 0.10 1.24 -0.13 -0.31 0.00 0.00 175.10 176.00 1a8k s ARG 57 N 0.18 4.44 -0.23 4.82 0.52 -0.92 -0.34 118.95 127.42 1a8k s ARG 57 Ca -0.02 1.88 -0.09 0.00 -0.52 0.00 0.00 55.73 56.99 1a8k s ARG 57 Cb -0.04 -3.28 -0.04 0.00 0.52 0.00 0.00 34.95 32.11 1a8k s ARG 57 CO -0.00 -0.22 0.10 -1.14 0.02 0.00 0.00 175.30 174.06 1a8k s GLN 58 N 0.48 3.91 -0.11 3.54 0.74 -0.98 -1.30 119.66 125.94 1a8k s GLN 58 Ca 0.57 -0.36 -0.01 0.00 0.05 0.00 0.00 55.36 55.61 1a8k s GLN 58 Cb -0.32 -3.38 -0.03 0.00 1.10 0.00 0.00 33.01 30.38 1a8k s GLN 58 CO 0.33 0.05 -0.06 0.71 -0.55 0.00 0.00 175.29 175.77 1a8k s TYR 59 N 1.03 2.97 -0.10 1.67 1.51 -0.84 -2.60 117.35 121.00 1a8k s TYR 59 Ca 0.05 -0.14 -0.04 0.00 -1.01 0.00 0.00 57.07 55.93 1a8k s TYR 59 Cb -0.14 -1.82 -0.04 0.00 -0.11 0.00 0.00 41.96 39.86 1a8k s TYR 59 CO 0.04 0.16 0.07 -0.51 -1.11 0.00 0.00 175.55 174.19 1a8k s ASP 60 N -0.28 5.75 -1.03 2.29 1.01 -1.26 -1.55 116.67 121.60 1a8k s ASP 60 Ca 0.04 0.28 -0.18 0.00 0.71 0.00 0.00 52.55 53.41 1a8k s ASP 60 Cb -0.13 -1.74 0.01 0.00 1.01 0.00 0.00 42.92 42.08 1a8k s ASP 60 CO 0.02 0.39 0.69 0.00 0.21 0.00 0.00 175.17 176.48 1a8k n GLN 61 N 2.02 -0.98 -3.55 8.23 6.02 -0.90 -4.88 117.38 123.34 1a8k n GLN 61 Ca -0.19 0.50 -0.38 0.00 -0.01 0.00 0.00 57.00 56.92 1a8k n GLN 61 Cb 0.54 -3.10 -0.06 0.00 1.02 0.00 0.00 30.24 28.65 1a8k n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1a8k s ILE 62 N -3.29 5.09 -0.22 5.09 -1.09 0.13 -4.66 121.20 122.25 1a8k s ILE 62 Ca 0.29 0.76 -0.20 0.00 -2.23 0.00 0.00 60.65 59.27 1a8k s ILE 62 Cb -0.14 -3.67 -0.02 0.00 -1.58 0.00 0.00 42.46 37.05 1a8k s ILE 62 CO 0.90 0.58 0.61 -0.63 -1.23 0.00 0.00 174.94 175.17 1a8k s ILE 63 N -1.02 5.02 0.02 2.92 1.01 -1.26 -2.33 121.20 125.56 1a8k s ILE 63 Ca 0.23 1.13 0.01 0.00 0.00 0.00 0.00 60.65 62.01 1a8k s ILE 63 Cb -0.16 -3.92 -0.02 0.00 0.01 0.00 0.00 42.46 38.37 1a8k s ILE 63 CO 0.12 0.09 -0.05 -0.51 0.00 0.00 0.00 174.94 174.59 1a8k s ILE 64 N 2.12 0.31 -0.19 2.92 2.07 0.76 -4.39 121.20 124.80 1a8k s ILE 64 Ca 0.27 -0.79 -0.01 0.00 -1.41 0.00 0.00 60.65 58.71 1a8k s ILE 64 Cb -0.16 -0.38 0.00 0.00 0.13 0.00 0.00 42.46 42.05 1a8k s ILE 64 CO 0.09 -0.32 -0.12 -1.61 -1.91 0.00 0.00 174.94 171.08 1a8k s GLU 65 N -1.17 3.22 -0.38 3.50 2.02 -1.08 0.36 118.70 125.16 1a8k s GLU 65 Ca -0.10 -0.72 -0.11 0.00 0.02 0.00 0.00 54.97 54.06 1a8k s GLU 65 Cb -0.08 -2.77 0.03 0.00 0.10 0.00 0.00 34.13 31.41 1a8k s GLU 65 CO -0.00 -0.14 0.21 0.42 0.02 0.00 0.00 175.26 175.77 1a8k s ILE 66 N 1.24 4.57 -1.28 -1.63 1.01 0.85 -1.80 121.20 124.15 1a8k s ILE 66 Ca 0.03 -0.89 -0.04 0.00 0.00 0.00 0.00 60.65 59.75 1a8k s ILE 66 Cb -0.14 -3.57 -0.01 0.00 0.01 0.00 0.00 42.46 38.76 1a8k s ILE 66 CO -0.06 -0.26 0.67 0.00 0.00 0.00 0.00 174.94 175.30 1a8k n GLY 68 N -1.64 2.29 3.79 0.00 0.00 -1.26 -4.98 105.19 103.39 1a8k n GLY 68 Ca -0.26 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.43 1a8k n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1a8k s HIS 69 N -0.21 2.89 0.13 1.61 4.02 -0.28 -5.00 115.29 118.44 1a8k s HIS 69 Ca 0.00 1.52 0.08 0.00 1.02 0.00 0.00 55.06 57.68 1a8k s HIS 69 Cb 0.00 -3.05 -0.04 0.00 -1.02 0.00 0.00 32.58 28.47 1a8k s HIS 69 CO 0.00 -1.28 -0.09 0.21 1.02 0.00 0.00 174.74 174.60 1a8k s LYS 70 N -4.08 2.13 0.02 1.40 2.20 -1.26 -0.10 119.74 120.04 1a8k s LYS 70 Ca 0.65 -1.10 -0.11 0.00 -0.36 0.00 0.00 55.97 55.05 1a8k s LYS 70 Cb -0.17 -2.27 0.01 0.00 -1.51 0.00 0.00 37.83 33.89 1a8k s LYS 70 CO 0.38 0.48 0.22 0.00 -0.36 0.00 0.00 175.35 176.08 1a8k s ALA 71 N -1.38 -0.48 -0.21 3.13 0.00 0.16 -4.68 121.76 118.30 1a8k s ALA 71 Ca 0.23 -0.10 -0.04 0.00 0.00 0.00 0.00 51.96 52.05 1a8k s ALA 71 Cb -0.10 0.22 0.08 0.00 0.00 0.00 0.00 23.12 23.31 1a8k s ALA 71 CO 0.14 -0.32 0.15 0.42 0.00 0.00 0.00 175.76 176.16 1a8k s ILE 72 N -2.11 -0.19 0.00 0.00 1.01 -1.25 -0.17 121.20 118.49 1a8k s ILE 72 Ca -0.08 -0.25 0.00 0.00 0.00 0.00 0.00 60.65 60.32 1a8k s ILE 72 Cb -0.03 -0.69 0.00 0.00 0.01 0.00 0.00 42.46 41.75 1a8k s ILE 72 CO -0.01 -0.33 0.00 0.61 0.00 0.00 0.00 174.94 175.21 1a8k n GLY 73 N 5.29 2.20 3.74 6.18 0.00 -0.98 -4.80 105.19 116.82 1a8k n GLY 73 Ca -0.06 -0.64 -0.40 0.00 0.00 0.00 0.00 46.02 44.92 1a8k n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a8k s THR 74 N -2.33 4.33 -0.08 2.61 2.01 -1.26 0.18 115.64 121.10 1a8k s THR 74 Ca 0.00 2.03 -0.01 0.00 0.31 0.00 0.00 61.69 64.02 1a8k s THR 74 Cb 0.00 -4.30 0.03 0.00 0.01 0.00 0.00 72.50 68.24 1a8k s THR 74 CO 0.00 0.41 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.64 1a8k s VAL 75 N -0.56 0.48 -0.03 3.82 1.01 -0.60 -4.47 120.40 120.06 1a8k s VAL 75 Ca 0.43 0.05 -0.20 0.00 0.00 0.00 0.00 61.98 62.26 1a8k s VAL 75 Cb -0.24 -0.62 -0.05 0.00 0.00 0.00 0.00 36.38 35.47 1a8k s VAL 75 CO 0.30 0.28 0.57 -0.76 0.00 0.00 0.00 175.10 175.49 1a8k s LEU 76 N 1.93 4.39 -0.24 3.92 1.43 0.12 -1.99 118.68 128.25 1a8k s LEU 76 Ca 0.05 1.10 0.01 0.00 -1.03 0.00 0.00 54.13 54.26 1a8k s LEU 76 Cb -0.12 -2.88 0.04 0.00 0.03 0.00 0.00 46.19 43.26 1a8k s LEU 76 CO -0.06 0.08 -0.12 -0.69 0.23 0.00 0.00 176.35 175.80 1a8k s VAL 77 N -0.05 2.36 0.00 -1.59 1.01 -0.42 -0.67 120.40 121.04 1a8k s VAL 77 Ca 0.30 -1.29 0.00 0.00 0.00 0.00 0.00 61.98 60.99 1a8k s VAL 77 Cb -0.18 -2.23 0.00 0.00 0.00 0.00 0.00 36.38 33.97 1a8k s VAL 77 CO 0.16 0.18 0.00 0.61 0.00 0.00 0.00 175.10 176.04 1a8k n GLY 78 N 4.55 1.41 3.10 4.51 0.00 -0.40 -2.16 105.19 116.20 1a8k n GLY 78 Ca -0.16 -0.93 -0.43 0.00 0.00 0.00 0.00 46.02 44.49 1a8k n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1a8k n PRO 79 N 0.00 1.48 -3.66 1.61 -0.04 -1.26 -3.48 135.00 129.64 1a8k n PRO 79 Ca 0.00 -1.82 -0.36 0.00 -0.04 0.00 0.00 63.50 61.28 1a8k n PRO 79 Cb 0.00 -2.90 -0.07 0.00 -0.04 0.00 0.00 33.50 30.48 1a8k n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1a8k s THR 80 N 5.02 5.37 0.24 0.52 -1.32 -1.26 -5.03 115.64 119.18 1a8k s THR 80 Ca 0.57 0.35 -0.05 0.00 -1.21 0.00 0.00 61.69 61.35 1a8k s THR 80 Cb 0.14 -3.53 0.21 0.00 -1.51 0.00 0.00 72.50 67.81 1a8k s THR 80 CO 0.12 0.44 1.82 1.55 -2.21 0.00 0.00 174.62 176.34 1a8k h PRO 81 N 6.45 0.79 -4.09 7.08 0.13 -1.99 -3.44 132.00 136.93 1a8k h PRO 81 Ca -0.43 -0.05 -0.25 0.00 -0.87 0.00 0.00 66.00 64.41 1a8k h PRO 81 Cb 1.17 -0.18 -0.25 0.00 0.13 0.00 0.00 31.00 31.86 1a8k h PRO 81 CO 0.74 0.52 -0.73 0.54 -0.23 0.00 0.00 178.00 178.84 1a8k s VAL 82 N -6.04 0.23 0.90 1.56 0.11 -1.26 -5.08 120.40 110.81 1a8k s VAL 82 Ca -0.12 -0.45 -0.11 0.00 -2.93 0.00 0.00 61.98 58.37 1a8k s VAL 82 Cb 0.19 -0.26 0.13 0.00 -1.53 0.00 0.00 36.38 34.91 1a8k s VAL 82 CO 0.78 -0.15 1.13 0.59 -3.33 0.00 0.00 175.10 174.13 1a8k n ASN 83 N 2.43 0.39 -3.74 3.54 3.02 -1.26 -4.89 115.26 114.75 1a8k n ASN 83 Ca -0.17 0.45 -0.13 0.00 -0.03 0.00 0.00 54.58 54.70 1a8k n ASN 83 Cb 0.57 -1.48 -0.10 0.00 -0.61 0.00 0.00 39.78 38.16 1a8k n ASN 83 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 1a8k s ILE 84 N -2.53 -0.00 -0.33 2.41 1.01 -0.26 -2.42 121.20 119.08 1a8k s ILE 84 Ca 0.68 0.01 -0.11 0.00 0.00 0.00 0.00 60.65 61.23 1a8k s ILE 84 Cb -0.24 -0.52 -0.00 0.00 0.01 0.00 0.00 42.46 41.70 1a8k s ILE 84 CO 0.57 0.00 0.19 -0.63 0.00 0.00 0.00 174.94 175.07 1a8k s ILE 85 N 0.26 4.75 0.30 2.92 -1.09 0.16 -2.97 121.20 125.53 1a8k s ILE 85 Ca -0.00 -0.48 0.04 0.00 -2.23 0.00 0.00 60.65 57.98 1a8k s ILE 85 Cb -0.03 -3.48 0.04 0.00 -1.58 0.00 0.00 42.46 37.41 1a8k s ILE 85 CO -0.00 -0.02 0.37 0.61 -1.23 0.00 0.00 174.94 174.67 1a8k n GLY 86 N 5.02 2.18 0.37 6.18 0.00 -1.23 -0.83 105.19 116.88 1a8k n GLY 86 Ca -0.13 -2.19 0.13 0.00 0.00 0.00 0.00 46.02 43.83 1a8k n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1a8k h ARG 87 N 0.00 0.48 -0.34 1.61 3.08 -1.42 -1.77 114.38 116.02 1a8k h ARG 87 Ca -0.15 -0.03 0.10 0.00 0.07 0.00 0.00 59.98 59.97 1a8k h ARG 87 Cb 0.65 -0.11 -0.01 0.00 0.08 0.00 0.00 29.97 30.58 1a8k h ARG 87 CO 0.22 0.32 0.32 -2.95 -1.07 0.00 0.00 179.97 176.81 1a8k h ASN 88 N 0.50 0.00 0.00 7.04 -1.07 -1.78 -3.04 115.58 117.23 1a8k h ASN 88 Ca 0.36 0.00 -0.33 0.00 0.07 0.00 0.00 56.30 56.39 1a8k h ASN 88 Cb 0.70 0.00 -0.06 0.00 -2.07 0.00 0.00 38.32 36.89 1a8k h ASN 88 CO -0.12 0.00 -2.26 0.18 0.07 0.00 0.00 177.43 175.29 1a8k n LEU 89 N -3.95 1.67 -0.27 6.14 4.77 -0.71 -4.40 117.00 120.26 1a8k n LEU 89 Ca 0.05 -0.07 0.05 0.00 -0.03 0.00 0.00 56.01 56.02 1a8k n LEU 89 Cb 0.49 -0.26 0.19 0.00 -2.33 0.00 0.00 43.42 41.51 1a8k n LEU 89 CO 0.30 0.69 1.05 -0.07 -1.33 0.00 0.00 177.39 178.03 1a8k h LEU 90 N 0.00 0.39 -1.45 2.23 3.38 -1.37 0.30 115.31 118.79 1a8k h LEU 90 Ca -0.50 0.09 -0.00 0.00 0.09 0.00 0.00 57.88 57.57 1a8k h LEU 90 Cb 1.92 0.04 -0.00 0.00 0.09 0.00 0.00 40.66 42.72 1a8k h LEU 90 CO -0.03 0.17 -0.00 0.71 0.09 0.00 0.00 178.44 179.37 1a8k h THR 91 N 0.53 0.01 0.01 0.22 1.35 -1.77 0.84 112.91 114.09 1a8k h THR 91 Ca 0.42 -0.52 -0.20 0.00 -0.55 0.00 0.00 66.41 65.56 1a8k h THR 91 Cb 0.58 1.52 -0.02 0.00 -1.73 0.00 0.00 68.15 68.50 1a8k h THR 91 CO -0.36 0.00 -0.93 1.56 -0.25 0.00 0.00 175.52 175.54 1a8k h GLN 92 N 0.00 0.07 -0.93 4.72 4.20 -1.15 -3.20 115.11 118.83 1a8k h GLN 92 Ca -0.00 -0.10 -0.55 0.00 0.06 0.00 0.00 58.65 58.06 1a8k h GLN 92 Cb 0.52 0.03 -0.29 0.00 0.30 0.00 0.00 27.48 28.04 1a8k h GLN 92 CO 0.00 0.95 0.60 0.44 -0.67 0.00 0.00 178.83 180.15 1a8k n ILE 93 N -3.52 3.27 -4.31 2.54 -5.35 -1.03 -4.94 119.36 106.02 1a8k n ILE 93 Ca -0.02 -2.47 -0.32 0.00 -0.27 0.00 0.00 62.75 59.68 1a8k n ILE 93 Cb 0.86 -0.73 -0.09 0.00 -1.74 0.00 0.00 39.64 37.94 1a8k n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1a8k n GLY 94 N -1.05 -0.16 3.82 3.28 0.00 -1.15 -4.92 105.19 105.01 1a8k n GLY 94 Ca 0.58 0.16 -0.37 0.00 0.00 0.00 0.00 46.02 46.40 1a8k n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a8k s THR 96 N -1.37 0.36 -0.20 0.00 -4.23 -1.26 -4.63 115.64 104.31 1a8k s THR 96 Ca 0.36 -1.89 -0.09 0.00 -1.18 0.00 0.00 61.69 58.89 1a8k s THR 96 Cb -0.17 -1.79 -0.05 0.00 1.34 0.00 0.00 72.50 71.83 1a8k s THR 96 CO 0.20 -0.75 0.11 -0.76 -0.54 0.00 0.00 174.62 172.88 1a8k s LEU 97 N -3.02 4.03 0.02 4.79 1.43 -1.26 -5.09 118.68 119.57 1a8k s LEU 97 Ca 0.15 0.14 0.06 0.00 -1.03 0.00 0.00 54.13 53.46 1a8k s LEU 97 Cb 0.07 -2.04 -0.02 0.00 0.03 0.00 0.00 46.19 44.23 1a8k s LEU 97 CO -0.04 0.15 -0.18 0.20 0.23 0.00 0.00 176.35 176.71 1a8k s ASN 98 N 0.51 2.17 0.00 2.29 0.01 -1.26 -5.29 114.94 113.38 1a8k s ASN 98 Ca 0.06 -0.42 0.00 0.00 -0.71 0.00 0.00 52.86 51.79 1a8k s ASN 98 Cb -0.12 -0.20 0.00 0.00 0.41 0.00 0.00 41.25 41.34 1a8k s ASN 98 CO 0.00 0.17 0.00 2.22 -1.51 0.00 0.00 177.10 177.98