#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k2b s GLN 2 N 0.00 3.69 -0.20 0.54 0.74 -1.26 -5.08 119.66 118.10 1k2b s GLN 2 Ca 0.00 -0.48 -0.00 0.00 0.05 0.00 0.00 55.36 54.92 1k2b s GLN 2 Cb 0.00 -3.12 0.01 0.00 1.10 0.00 0.00 33.01 31.00 1k2b s GLN 2 CO 0.00 0.05 -0.15 0.42 -0.55 0.00 0.00 175.29 175.07 1k2b s ILE 3 N 0.91 2.45 0.81 -2.34 1.01 -1.26 -5.11 121.20 117.67 1k2b s ILE 3 Ca 0.02 -0.86 -0.10 0.00 0.00 0.00 0.00 60.65 59.70 1k2b s ILE 3 Cb -0.14 -2.09 0.11 0.00 0.01 0.00 0.00 42.46 40.34 1k2b s ILE 3 CO 0.02 0.46 1.15 0.42 0.00 0.00 0.00 174.94 176.99 1k2b s THR 4 N 1.33 2.10 -0.21 2.92 -4.23 -1.26 -5.02 115.64 111.27 1k2b s THR 4 Ca 0.04 -0.13 0.14 0.00 -1.18 0.00 0.00 61.69 60.57 1k2b s THR 4 Cb -0.14 -2.97 0.47 0.00 1.34 0.00 0.00 72.50 71.20 1k2b s THR 4 CO -0.10 0.00 1.37 0.18 -0.54 0.00 0.00 174.62 175.54 1k2b n LEU 5 N -3.26 3.60 0.21 4.79 4.77 -1.26 -4.55 117.00 121.30 1k2b n LEU 5 Ca 0.10 -3.31 0.08 0.00 -0.03 0.00 0.00 56.01 52.85 1k2b n LEU 5 Cb 0.60 -0.55 0.44 0.00 -2.33 0.00 0.00 43.42 41.58 1k2b n LEU 5 CO 0.52 0.90 0.77 -0.50 -1.33 0.00 0.00 177.39 177.75 1k2b h TRP 6 N 1.16 0.00 -2.81 -1.77 4.06 -2.06 -3.43 115.95 111.10 1k2b h TRP 6 Ca 0.07 0.00 -0.47 0.00 2.06 0.00 0.00 58.89 60.55 1k2b h TRP 6 Cb 1.40 0.00 -0.14 0.00 -1.00 0.00 0.00 29.16 29.42 1k2b h TRP 6 CO 0.58 0.27 -0.73 0.15 -3.56 0.00 0.00 178.44 175.15 1k2b s LYS 7 N -3.71 1.37 0.32 0.49 1.02 -1.26 -5.10 119.74 112.87 1k2b s LYS 7 Ca -0.00 -1.61 -0.29 0.00 0.02 0.00 0.00 55.97 54.09 1k2b s LYS 7 Cb 0.11 -1.18 -0.12 0.00 -0.52 0.00 0.00 37.83 36.12 1k2b s LYS 7 CO 0.65 0.20 1.51 0.54 -0.92 0.00 0.00 175.35 177.33 1k2b n ARG 8 N -0.41 2.59 -1.85 1.68 1.74 -1.26 -4.83 116.66 114.32 1k2b n ARG 8 Ca -0.08 0.92 -0.41 0.00 -0.77 0.00 0.00 57.85 57.51 1k2b n ARG 8 Cb 0.60 -2.65 -0.02 0.00 -1.02 0.00 0.00 32.46 29.37 1k2b n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1k2b n PRO 9 N 1.36 2.50 -3.29 5.56 -0.04 -1.26 -4.94 135.00 134.90 1k2b n PRO 9 Ca 0.06 -2.59 -0.39 0.00 -0.04 0.00 0.00 63.50 60.54 1k2b n PRO 9 Cb 0.37 -3.31 -0.06 0.00 -0.04 0.00 0.00 33.50 30.46 1k2b n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1k2b s LEU 10 N 3.50 4.50 0.09 1.53 1.43 -1.26 -1.32 118.68 127.15 1k2b s LEU 10 Ca 0.53 1.21 0.01 0.00 -1.03 0.00 0.00 54.13 54.85 1k2b s LEU 10 Cb 0.10 -2.86 -0.04 0.00 0.03 0.00 0.00 46.19 43.41 1k2b s LEU 10 CO 0.02 0.25 -0.05 0.68 0.23 0.00 0.00 176.35 177.48 1k2b s VAL 11 N -0.92 0.56 -0.03 -1.59 -7.23 0.35 -4.96 120.40 106.58 1k2b s VAL 11 Ca 0.29 -1.91 -0.17 0.00 -1.81 0.00 0.00 61.98 58.38 1k2b s VAL 11 Cb -0.19 -1.69 -0.05 0.00 0.56 0.00 0.00 36.38 35.00 1k2b s VAL 11 CO 0.18 -0.86 0.47 -0.89 -0.31 0.00 0.00 175.10 173.69 1k2b s THR 12 N -3.71 5.02 0.22 5.32 2.01 -1.26 -0.52 115.64 122.72 1k2b s THR 12 Ca 0.12 0.96 0.09 0.00 0.31 0.00 0.00 61.69 63.17 1k2b s THR 12 Cb 0.06 -3.79 -0.05 0.00 0.01 0.00 0.00 72.50 68.73 1k2b s THR 12 CO -0.05 0.49 -0.17 0.27 -0.69 0.00 0.00 174.62 174.47 1k2b s ILE 13 N -0.49 1.97 -0.14 1.82 -4.36 0.94 -1.38 121.20 119.56 1k2b s ILE 13 Ca 0.26 -2.24 0.00 0.00 -0.26 0.00 0.00 60.65 58.41 1k2b s ILE 13 Cb -0.17 -2.10 0.02 0.00 1.25 0.00 0.00 42.46 41.46 1k2b s ILE 13 CO 0.13 -0.51 -0.13 -0.75 0.24 0.00 0.00 174.94 173.93 1k2b s LYS 14 N -3.51 2.10 -0.01 0.37 2.20 0.13 -0.77 119.74 120.25 1k2b s LYS 14 Ca 0.24 -0.49 -0.00 0.00 -0.36 0.00 0.00 55.97 55.36 1k2b s LYS 14 Cb -0.03 -1.96 0.02 0.00 -1.51 0.00 0.00 37.83 34.36 1k2b s LYS 14 CO 0.09 -0.22 0.02 -1.50 -0.36 0.00 0.00 175.35 173.38 1k2b s ILE 15 N 1.48 -0.03 -2.10 5.43 2.07 0.10 -1.69 121.20 126.46 1k2b s ILE 15 Ca 0.04 0.11 0.00 0.00 -1.41 0.00 0.00 60.65 59.39 1k2b s ILE 15 Cb -0.13 -0.06 0.00 0.00 0.13 0.00 0.00 42.46 42.40 1k2b s ILE 15 CO -0.09 0.05 0.00 0.61 -1.91 0.00 0.00 174.94 173.59 1k2b n GLY 16 N 3.64 1.80 2.36 1.50 0.00 -1.26 -0.38 105.19 112.85 1k2b n GLY 16 Ca -0.20 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.76 1k2b n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k2b n GLY 17 N -0.54 1.40 3.69 -0.02 0.00 -1.26 -4.98 105.19 103.47 1k2b n GLY 17 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.47 1k2b n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1k2b s GLN 18 N -0.21 3.42 0.29 1.61 0.74 0.48 -5.08 119.66 120.90 1k2b s GLN 18 Ca 0.00 -0.35 -0.24 0.00 0.05 0.00 0.00 55.36 54.82 1k2b s GLN 18 Cb 0.00 -3.00 -0.09 0.00 1.10 0.00 0.00 33.01 31.02 1k2b s GLN 18 CO 0.00 0.55 0.87 -0.51 -0.55 0.00 0.00 175.29 175.65 1k2b s LEU 19 N -0.43 4.35 0.20 3.68 1.02 -1.26 -0.72 118.68 125.52 1k2b s LEU 19 Ca 0.09 1.70 -0.10 0.00 0.02 0.00 0.00 54.13 55.84 1k2b s LEU 19 Cb -0.12 -3.86 -0.01 0.00 0.02 0.00 0.00 46.19 42.22 1k2b s LEU 19 CO 0.02 -0.03 0.35 -0.54 0.02 0.00 0.00 176.35 176.17 1k2b s LYS 20 N -2.00 1.32 -0.09 1.70 1.02 0.05 -4.96 119.74 116.78 1k2b s LYS 20 Ca 0.48 -1.25 0.00 0.00 0.02 0.00 0.00 55.97 55.22 1k2b s LYS 20 Cb -0.18 0.41 -0.03 0.00 -0.52 0.00 0.00 37.83 37.51 1k2b s LYS 20 CO 0.23 -0.51 -0.07 -2.00 -0.92 0.00 0.00 175.35 172.08 1k2b s GLU 21 N -4.01 2.94 0.10 1.68 2.12 -1.26 -0.04 118.70 120.24 1k2b s GLU 21 Ca 0.22 -0.56 -0.02 0.00 0.36 0.00 0.00 54.97 54.97 1k2b s GLU 21 Cb 0.02 -2.64 -0.04 0.00 0.26 0.00 0.00 34.13 31.73 1k2b s GLU 21 CO 0.05 0.55 0.04 0.00 -0.54 0.00 0.00 175.26 175.36 1k2b s ALA 22 N -0.51 0.68 -0.18 6.30 0.00 0.32 -4.51 121.76 123.86 1k2b s ALA 22 Ca 0.08 -1.34 -0.05 0.00 0.00 0.00 0.00 51.96 50.65 1k2b s ALA 22 Cb -0.12 0.66 -0.03 0.00 0.00 0.00 0.00 23.12 23.63 1k2b s ALA 22 CO 0.02 -0.46 0.01 -1.17 0.00 0.00 0.00 175.76 174.16 1k2b s LEU 23 N -3.00 3.41 -0.35 0.00 2.96 0.31 -0.49 118.68 121.52 1k2b s LEU 23 Ca 0.18 -0.10 -0.29 0.00 -0.22 0.00 0.00 54.13 53.70 1k2b s LEU 23 Cb 0.07 -1.85 0.00 0.00 0.50 0.00 0.00 46.19 44.92 1k2b s LEU 23 CO -0.03 0.13 1.41 -0.76 -1.32 0.00 0.00 176.35 175.79 1k2b s LEU 24 N 0.60 3.71 -0.38 -0.68 1.43 -0.44 -0.59 118.68 122.34 1k2b s LEU 24 Ca -0.00 1.05 0.03 0.00 -1.03 0.00 0.00 54.13 54.18 1k2b s LEU 24 Cb -0.14 -3.54 0.11 0.00 0.03 0.00 0.00 46.19 42.65 1k2b s LEU 24 CO 0.02 -1.31 0.11 -0.62 0.23 0.00 0.00 176.35 174.78 1k2b s ASP 25 N 3.68 4.78 0.20 2.29 -1.08 -0.04 -4.78 116.67 121.72 1k2b s ASP 25 Ca 0.61 -2.29 0.19 0.00 -0.52 0.00 0.00 52.55 50.55 1k2b s ASP 25 Cb -0.16 -1.66 0.86 0.00 -1.46 0.00 0.00 42.92 40.50 1k2b s ASP 25 CO 0.29 -0.38 1.58 0.35 0.52 0.00 0.00 175.17 177.53 1k2b n THR 26 N 4.11 1.03 1.14 1.71 -2.24 -1.26 -1.39 114.28 117.38 1k2b n THR 26 Ca 0.03 0.39 0.10 0.00 -2.27 0.00 0.00 64.05 62.30 1k2b n THR 26 Cb 0.40 -1.31 0.35 0.00 -2.10 0.00 0.00 70.33 67.67 1k2b n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1k2b n GLY 27 N -0.47 0.41 3.43 3.38 0.00 -1.26 -4.83 105.19 105.85 1k2b n GLY 27 Ca 0.01 -0.44 -0.35 0.00 0.00 0.00 0.00 46.02 45.25 1k2b n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k2b s ALA 28 N -1.75 2.97 0.16 4.61 0.00 -0.48 -4.97 121.76 122.29 1k2b s ALA 28 Ca 0.32 -0.98 -0.09 0.00 0.00 0.00 0.00 51.96 51.21 1k2b s ALA 28 Cb 0.17 -1.69 0.02 0.00 0.00 0.00 0.00 23.12 21.62 1k2b s ALA 28 CO 0.26 -0.11 1.52 -0.44 0.00 0.00 0.00 175.76 176.99 1k2b h ASP 29 N 7.41 0.95 -1.43 0.00 3.32 -1.88 0.66 116.42 125.45 1k2b h ASP 29 Ca -0.35 -0.41 -0.53 0.00 0.02 0.00 0.00 57.03 55.76 1k2b h ASP 29 Cb 1.18 -0.27 -0.05 0.00 0.22 0.00 0.00 39.33 40.41 1k2b h ASP 29 CO 0.61 1.19 -0.41 -1.81 -1.72 0.00 0.00 179.24 177.09 1k2b s ASP 30 N -6.80 4.76 -0.23 6.45 1.01 -1.26 -2.08 116.67 118.51 1k2b s ASP 30 Ca -0.11 -0.93 -0.07 0.00 0.71 0.00 0.00 52.55 52.15 1k2b s ASP 30 Cb 0.12 -0.42 -0.03 0.00 1.01 0.00 0.00 42.92 43.60 1k2b s ASP 30 CO 0.87 -0.66 0.07 -0.89 0.21 0.00 0.00 175.17 174.76 1k2b s THR 31 N -2.56 4.41 -0.14 -1.27 2.01 -1.26 -2.80 115.64 114.03 1k2b s THR 31 Ca 0.44 -0.14 0.01 0.00 0.31 0.00 0.00 61.69 62.31 1k2b s THR 31 Cb -0.00 -3.04 0.02 0.00 0.01 0.00 0.00 72.50 69.48 1k2b s THR 31 CO 0.25 0.37 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.69 1k2b s VAL 32 N 1.31 1.73 0.04 3.82 1.01 -0.39 -0.55 120.40 127.37 1k2b s VAL 32 Ca 0.05 -0.76 0.06 0.00 0.00 0.00 0.00 61.98 61.34 1k2b s VAL 32 Cb -0.15 -1.58 -0.03 0.00 0.00 0.00 0.00 36.38 34.62 1k2b s VAL 32 CO 0.03 0.49 -0.16 -0.63 0.00 0.00 0.00 175.10 174.83 1k2b s ILE 33 N 1.17 2.97 0.76 2.22 -1.09 0.13 -0.57 121.20 126.78 1k2b s ILE 33 Ca -0.01 -1.11 -0.15 0.00 -2.23 0.00 0.00 60.65 57.15 1k2b s ILE 33 Cb -0.14 -2.27 0.01 0.00 -1.58 0.00 0.00 42.46 38.49 1k2b s ILE 33 CO -0.07 0.34 0.89 -1.84 -1.23 0.00 0.00 174.94 173.03 1k2b n GLU 34 N 1.52 0.34 -1.63 2.79 0.28 -1.26 -0.85 120.64 121.83 1k2b n GLU 34 Ca -0.16 0.17 -0.49 0.00 -0.16 0.00 0.00 57.16 56.53 1k2b n GLU 34 Cb 0.52 -2.16 -0.05 0.00 1.43 0.00 0.00 31.44 31.18 1k2b n GLU 34 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 1k2b n GLU 35 N -1.90 1.62 -3.77 3.44 1.02 -1.13 -4.54 120.64 115.39 1k2b n GLU 35 Ca 0.12 0.58 -0.06 0.00 -0.02 0.00 0.00 57.16 57.79 1k2b n GLU 35 Cb 0.50 -2.27 -0.02 0.00 -0.02 0.00 0.00 31.44 29.63 1k2b n GLU 35 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1k2b s MET 36 N 0.55 1.46 -0.11 3.49 0.23 -1.26 -5.02 119.30 118.63 1k2b s MET 36 Ca 0.80 -0.78 -0.20 0.00 -1.03 0.00 0.00 55.69 54.48 1k2b s MET 36 Cb -0.81 0.51 -0.04 0.00 -1.53 0.00 0.00 34.83 32.96 1k2b s MET 36 CO 0.44 -0.67 0.55 -1.12 -2.03 0.00 0.00 175.02 172.19 1k2b s SER 37 N -2.89 6.76 -0.04 -1.18 0.01 -1.26 -5.06 113.70 110.04 1k2b s SER 37 Ca 0.10 0.91 0.01 0.00 1.31 0.00 0.00 55.95 58.29 1k2b s SER 37 Cb -0.03 -2.32 0.02 0.00 0.21 0.00 0.00 66.02 63.89 1k2b s SER 37 CO 0.03 -0.06 -0.06 -0.22 0.41 0.00 0.00 173.24 173.34 1k2b s LEU 38 N 0.80 1.50 0.03 2.44 2.96 -1.26 -4.95 118.68 120.20 1k2b s LEU 38 Ca 0.29 -0.14 -0.30 0.00 -0.22 0.00 0.00 54.13 53.75 1k2b s LEU 38 Cb -0.16 -0.46 -0.06 0.00 0.50 0.00 0.00 46.19 46.01 1k2b s LEU 38 CO 0.12 -0.02 1.36 -2.84 -1.32 0.00 0.00 176.35 173.66 1k2b s PRO 39 N 0.66 4.31 0.00 0.98 0.02 -1.26 -4.89 135.00 134.82 1k2b s PRO 39 Ca -0.09 1.95 0.00 0.00 0.02 0.00 0.00 61.00 62.88 1k2b s PRO 39 Cb -0.12 -3.47 0.00 0.00 0.02 0.00 0.00 34.50 30.93 1k2b s PRO 39 CO 0.00 -0.50 0.00 0.41 -0.33 0.00 0.00 177.00 176.59 1k2b n GLY 40 N 3.54 3.31 3.85 0.52 0.00 -1.26 -5.06 105.19 110.09 1k2b n GLY 40 Ca 0.12 -1.77 -0.32 0.00 0.00 0.00 0.00 46.02 44.05 1k2b n GLY 40 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 1k2b s ARG 41 N -2.20 3.99 0.18 1.61 6.06 -1.26 -5.09 118.95 122.25 1k2b s ARG 41 Ca 0.00 0.69 -0.01 0.00 -2.50 0.00 0.00 55.73 53.91 1k2b s ARG 41 Cb 0.00 -2.40 -0.04 0.00 0.06 0.00 0.00 34.95 32.57 1k2b s ARG 41 CO 0.00 0.11 0.09 1.67 -2.50 0.00 0.00 175.30 174.67 1k2b s TRP 42 N -2.06 1.11 -0.01 5.12 1.48 -1.26 -4.50 118.94 118.81 1k2b s TRP 42 Ca 0.55 -1.28 0.03 0.00 -1.06 0.00 0.00 56.10 54.33 1k2b s TRP 42 Cb -0.10 -0.58 -0.00 0.00 -1.16 0.00 0.00 33.47 31.62 1k2b s TRP 42 CO 0.19 -0.53 -0.08 0.21 -4.06 0.00 0.00 176.95 172.67 1k2b s LYS 43 N -4.09 0.75 0.19 3.25 2.20 -0.43 -4.90 119.74 116.71 1k2b s LYS 43 Ca 0.33 -0.30 -0.30 0.00 -0.36 0.00 0.00 55.97 55.33 1k2b s LYS 43 Cb 0.07 -0.72 -0.09 0.00 -1.51 0.00 0.00 37.83 35.58 1k2b s LYS 43 CO 0.08 0.16 1.39 -1.25 -0.36 0.00 0.00 175.35 175.37 1k2b s PRO 44 N -0.09 4.33 0.07 4.03 0.04 -1.26 0.60 135.00 142.71 1k2b s PRO 44 Ca 0.02 2.15 0.01 0.00 0.04 0.00 0.00 61.00 63.22 1k2b s PRO 44 Cb -0.05 -3.18 -0.03 0.00 0.04 0.00 0.00 34.50 31.28 1k2b s PRO 44 CO -0.00 -0.37 -0.06 0.21 0.04 0.00 0.00 177.00 176.81 1k2b s LYS 45 N 0.23 0.66 -0.09 4.56 2.20 0.15 -4.86 119.74 122.58 1k2b s LYS 45 Ca 0.60 -1.05 0.04 0.00 -0.36 0.00 0.00 55.97 55.20 1k2b s LYS 45 Cb -0.39 -0.17 0.00 0.00 -1.51 0.00 0.00 37.83 35.77 1k2b s LYS 45 CO 0.37 -0.00 -0.22 -1.64 -0.36 0.00 0.00 175.35 173.49 1k2b s MET 46 N -2.83 2.80 0.15 4.03 -1.94 -1.26 0.34 119.30 120.59 1k2b s MET 46 Ca 0.01 -0.80 0.07 0.00 -1.71 0.00 0.00 55.69 53.26 1k2b s MET 46 Cb -0.01 -2.14 -0.04 0.00 2.01 0.00 0.00 34.83 34.64 1k2b s MET 46 CO -0.03 0.16 -0.16 0.96 -0.01 0.00 0.00 175.02 175.94 1k2b s ILE 47 N 0.37 1.60 0.17 2.53 -4.36 -0.23 -4.95 121.20 116.33 1k2b s ILE 47 Ca -0.18 -1.85 0.10 0.00 -0.26 0.00 0.00 60.65 58.47 1k2b s ILE 47 Cb -0.17 -1.72 -0.04 0.00 1.25 0.00 0.00 42.46 41.77 1k2b s ILE 47 CO 0.08 -0.37 -0.18 -0.83 0.24 0.00 0.00 174.94 173.87 1k2b s GLY 48 N -2.60 1.70 0.00 6.27 0.00 -1.26 -0.47 107.32 110.96 1k2b s GLY 48 Ca 0.13 -1.52 0.00 0.00 0.00 0.00 0.00 44.72 43.33 1k2b s GLY 48 CO 0.05 -1.54 0.00 0.61 0.00 0.00 0.00 173.10 172.22 1k2b n GLY 49 N 0.32 5.45 0.25 0.20 0.00 0.61 -4.98 105.19 107.04 1k2b n GLY 49 Ca -0.13 -1.33 -0.12 0.00 0.00 0.00 0.00 46.02 44.45 1k2b n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1k2b h ILE 50 N 0.00 1.28 -0.01 -0.61 6.09 -2.01 -3.22 117.51 119.03 1k2b h ILE 50 Ca 0.00 -1.64 0.00 0.00 -1.37 0.00 0.00 64.86 61.85 1k2b h ILE 50 Cb 0.00 1.52 0.00 0.00 0.47 0.00 0.00 36.82 38.81 1k2b h ILE 50 CO 0.00 0.53 -0.34 0.61 -3.07 0.00 0.00 178.15 175.89 1k2b n GLY 51 N 0.18 -0.23 0.00 8.18 0.00 -1.26 -5.05 105.19 107.01 1k2b n GLY 51 Ca -0.03 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.47 1k2b n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k2b n GLY 52 N 1.37 0.58 3.64 -0.02 0.00 -1.22 -5.12 105.19 104.42 1k2b n GLY 52 Ca 0.11 -1.66 -0.32 0.00 0.00 0.00 0.00 46.02 44.15 1k2b n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1k2b s PHE 53 N -3.06 2.98 0.12 1.61 0.40 -1.26 -0.28 117.98 118.49 1k2b s PHE 53 Ca 0.00 0.01 0.04 0.00 -0.60 0.00 0.00 56.93 56.38 1k2b s PHE 53 Cb 0.00 -1.62 -0.04 0.00 0.51 0.00 0.00 43.02 41.87 1k2b s PHE 53 CO 0.00 0.43 -0.10 0.96 0.70 0.00 0.00 175.22 177.20 1k2b s ILE 54 N -1.08 1.05 0.03 0.64 -4.36 0.38 -4.97 121.20 112.89 1k2b s ILE 54 Ca 0.19 -1.82 -0.17 0.00 -0.26 0.00 0.00 60.65 58.59 1k2b s ILE 54 Cb -0.11 -1.58 -0.06 0.00 1.25 0.00 0.00 42.46 41.96 1k2b s ILE 54 CO 0.10 -0.63 0.49 -0.75 0.24 0.00 0.00 174.94 174.39 1k2b s LYS 55 N -3.20 4.08 0.10 0.37 2.36 -1.26 -1.07 119.74 121.12 1k2b s LYS 55 Ca 0.10 0.57 -0.01 0.00 -2.55 0.00 0.00 55.97 54.09 1k2b s LYS 55 Cb -0.01 -3.24 -0.04 0.00 -1.05 0.00 0.00 37.83 33.49 1k2b s LYS 55 CO 0.00 0.63 0.02 0.14 1.55 0.00 0.00 175.35 177.69 1k2b s VAL 56 N -0.98 0.18 -0.26 4.02 -7.23 0.15 -4.47 120.40 111.81 1k2b s VAL 56 Ca 0.26 -1.87 -0.10 0.00 -1.81 0.00 0.00 61.98 58.46 1k2b s VAL 56 Cb -0.18 -1.82 -0.04 0.00 0.56 0.00 0.00 36.38 34.89 1k2b s VAL 56 CO 0.16 -0.69 0.15 -0.13 -0.31 0.00 0.00 175.10 174.27 1k2b s ARG 57 N -3.99 3.88 -0.33 4.82 0.52 -0.12 -0.68 118.95 123.05 1k2b s ARG 57 Ca 0.17 -0.36 -0.20 0.00 -0.52 0.00 0.00 55.73 54.82 1k2b s ARG 57 Cb 0.08 -3.54 -0.00 0.00 0.52 0.00 0.00 34.95 32.01 1k2b s ARG 57 CO -0.03 -0.14 0.61 -1.14 0.02 0.00 0.00 175.30 174.61 1k2b s GLN 58 N 1.60 3.78 -0.19 3.54 0.74 0.20 -0.63 119.66 128.71 1k2b s GLN 58 Ca 0.07 0.14 -0.05 0.00 0.05 0.00 0.00 55.36 55.56 1k2b s GLN 58 Cb -0.15 -3.77 -0.03 0.00 1.10 0.00 0.00 33.01 30.16 1k2b s GLN 58 CO 0.08 -0.64 0.00 0.71 -0.55 0.00 0.00 175.29 174.90 1k2b s TYR 59 N 2.61 3.06 0.22 1.67 1.51 0.32 -1.32 117.35 125.41 1k2b s TYR 59 Ca 0.24 -0.38 0.02 0.00 -1.01 0.00 0.00 57.07 55.95 1k2b s TYR 59 Cb -0.15 -2.07 -0.03 0.00 -0.11 0.00 0.00 41.96 39.60 1k2b s TYR 59 CO 0.13 -0.17 0.37 -0.51 -1.11 0.00 0.00 175.55 174.26 1k2b s ASP 60 N 0.86 6.34 -1.57 2.29 1.01 -1.26 -0.37 116.67 123.96 1k2b s ASP 60 Ca 0.01 0.22 -0.14 0.00 0.71 0.00 0.00 52.55 53.35 1k2b s ASP 60 Cb -0.14 -1.93 0.10 0.00 1.01 0.00 0.00 42.92 41.96 1k2b s ASP 60 CO 0.02 -0.05 0.88 1.67 0.21 0.00 0.00 175.17 177.89 1k2b n GLN 61 N -1.01 -4.61 -2.99 8.23 7.27 -1.18 -4.84 117.38 118.25 1k2b n GLN 61 Ca -0.07 0.51 -0.40 0.00 0.07 0.00 0.00 57.00 57.12 1k2b n GLN 61 Cb 0.55 -5.29 -0.05 0.00 2.41 0.00 0.00 30.24 27.86 1k2b n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1k2b s ILE 62 N -3.35 4.91 -0.06 1.69 -1.09 0.40 -4.61 121.20 119.09 1k2b s ILE 62 Ca 0.62 1.58 -0.29 0.00 -2.23 0.00 0.00 60.65 60.34 1k2b s ILE 62 Cb -0.32 -4.10 -0.02 0.00 -1.58 0.00 0.00 42.46 36.44 1k2b s ILE 62 CO 0.86 0.29 0.94 -0.63 -1.23 0.00 0.00 174.94 175.18 1k2b s ILE 63 N 0.48 4.86 -0.07 2.92 1.01 -1.26 -0.98 121.20 128.16 1k2b s ILE 63 Ca 0.39 1.94 -0.06 0.00 0.00 0.00 0.00 60.65 62.93 1k2b s ILE 63 Cb -0.19 -4.27 0.02 0.00 0.01 0.00 0.00 42.46 38.03 1k2b s ILE 63 CO 0.21 0.10 0.18 -0.51 0.00 0.00 0.00 174.94 174.92 1k2b s ILE 64 N 1.46 -0.00 -0.19 2.92 2.07 -0.09 -4.45 121.20 122.92 1k2b s ILE 64 Ca 0.48 0.02 -0.08 0.00 -1.41 0.00 0.00 60.65 59.65 1k2b s ILE 64 Cb -0.19 -0.26 -0.04 0.00 0.13 0.00 0.00 42.46 42.09 1k2b s ILE 64 CO 0.22 0.01 0.09 -0.70 -1.91 0.00 0.00 174.94 172.64 1k2b s GLU 65 N 0.21 4.01 -0.25 3.50 2.12 -0.68 -0.63 118.70 126.98 1k2b s GLU 65 Ca -0.01 -0.32 0.02 0.00 0.36 0.00 0.00 54.97 55.02 1k2b s GLU 65 Cb -0.02 -3.29 0.06 0.00 0.26 0.00 0.00 34.13 31.13 1k2b s GLU 65 CO -0.01 0.24 -0.09 0.42 -0.54 0.00 0.00 175.26 175.28 1k2b s ILE 66 N 0.49 1.93 -1.54 -3.70 1.01 0.14 -0.69 121.20 118.84 1k2b s ILE 66 Ca 0.05 -1.45 -0.14 0.00 0.00 0.00 0.00 60.65 59.10 1k2b s ILE 66 Cb -0.12 -2.08 0.09 0.00 0.01 0.00 0.00 42.46 40.35 1k2b s ILE 66 CO 0.00 -0.03 0.98 0.00 0.00 0.00 0.00 174.94 175.90 1k2b n ALA 67 N 4.53 -1.27 -0.85 9.38 0.00 -0.48 -1.06 120.51 130.75 1k2b n ALA 67 Ca -0.14 0.20 0.00 0.00 0.00 0.00 0.00 53.44 53.50 1k2b n ALA 67 Cb 0.43 -4.51 0.00 0.00 0.00 0.00 0.00 19.45 15.37 1k2b n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1k2b n GLY 68 N -1.69 0.69 3.43 0.00 0.00 -1.26 -5.03 105.19 101.33 1k2b n GLY 68 Ca 0.05 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.74 1k2b n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1k2b s HIS 69 N -2.58 2.70 0.05 1.61 4.02 -0.23 -5.11 115.29 115.77 1k2b s HIS 69 Ca 0.00 -0.34 -0.20 0.00 1.02 0.00 0.00 55.06 55.53 1k2b s HIS 69 Cb 0.00 -1.68 -0.06 0.00 -1.02 0.00 0.00 32.58 29.81 1k2b s HIS 69 CO 0.00 0.04 0.60 0.21 1.02 0.00 0.00 174.74 176.61 1k2b s LYS 70 N -0.38 4.29 0.03 1.40 2.47 -1.26 0.26 119.74 126.54 1k2b s LYS 70 Ca 0.04 0.79 0.01 0.00 -1.56 0.00 0.00 55.97 55.24 1k2b s LYS 70 Cb -0.12 -3.28 -0.02 0.00 -1.46 0.00 0.00 37.83 32.94 1k2b s LYS 70 CO 0.02 0.53 -0.04 0.00 0.16 0.00 0.00 175.35 176.02 1k2b s ALA 71 N -0.76 0.26 -0.19 3.13 0.00 0.19 -4.71 121.76 119.69 1k2b s ALA 71 Ca 0.31 -0.66 -0.03 0.00 0.00 0.00 0.00 51.96 51.58 1k2b s ALA 71 Cb -0.19 0.12 0.06 0.00 0.00 0.00 0.00 23.12 23.11 1k2b s ALA 71 CO 0.19 -0.12 0.05 0.42 0.00 0.00 0.00 175.76 176.30 1k2b s ILE 72 N -1.50 0.35 0.00 0.00 1.01 -1.26 -0.91 121.20 118.90 1k2b s ILE 72 Ca -0.14 -0.44 0.00 0.00 0.00 0.00 0.00 60.65 60.07 1k2b s ILE 72 Cb -0.10 -0.90 0.00 0.00 0.01 0.00 0.00 42.46 41.47 1k2b s ILE 72 CO -0.01 -0.23 0.00 0.61 0.00 0.00 0.00 174.94 175.32 1k2b n GLY 73 N 5.11 1.47 3.70 6.18 0.00 -0.15 -4.77 105.19 116.73 1k2b n GLY 73 Ca -0.08 -0.81 -0.42 0.00 0.00 0.00 0.00 46.02 44.71 1k2b n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1k2b s THR 74 N -2.50 3.52 -0.09 2.61 2.01 -1.26 -0.45 115.64 119.48 1k2b s THR 74 Ca 0.00 0.99 0.02 0.00 0.31 0.00 0.00 61.69 63.01 1k2b s THR 74 Cb 0.00 -3.63 0.01 0.00 0.01 0.00 0.00 72.50 68.89 1k2b s THR 74 CO 0.00 0.02 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.11 1k2b s VAL 75 N 2.01 1.47 -0.18 3.82 1.01 0.50 -4.45 120.40 124.58 1k2b s VAL 75 Ca 0.65 -0.65 -0.09 0.00 0.00 0.00 0.00 61.98 61.89 1k2b s VAL 75 Cb -0.34 -1.33 -0.05 0.00 0.00 0.00 0.00 36.38 34.66 1k2b s VAL 75 CO 0.28 0.43 0.12 -0.76 0.00 0.00 0.00 175.10 175.18 1k2b s LEU 76 N 0.79 4.19 -0.19 3.92 1.43 0.29 -0.53 118.68 128.59 1k2b s LEU 76 Ca -0.11 0.26 -0.02 0.00 -1.03 0.00 0.00 54.13 53.24 1k2b s LEU 76 Cb -0.16 -2.06 -0.00 0.00 0.03 0.00 0.00 46.19 43.99 1k2b s LEU 76 CO 0.02 0.24 -0.10 -0.69 0.23 0.00 0.00 176.35 176.04 1k2b s VAL 77 N 0.02 3.01 0.05 -1.59 1.01 0.20 0.18 120.40 123.29 1k2b s VAL 77 Ca 0.09 -0.63 -0.10 0.00 0.00 0.00 0.00 61.98 61.34 1k2b s VAL 77 Cb -0.11 -2.32 0.03 0.00 0.00 0.00 0.00 36.38 33.98 1k2b s VAL 77 CO -0.00 0.47 0.47 0.61 0.00 0.00 0.00 175.10 176.65 1k2b n GLY 78 N 4.41 0.81 2.64 4.51 0.00 -0.03 -0.95 105.19 116.58 1k2b n GLY 78 Ca -0.19 -0.98 -0.33 0.00 0.00 0.00 0.00 46.02 44.52 1k2b n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1k2b n PRO 79 N -0.33 2.52 -3.33 1.61 -0.04 -1.26 -2.85 135.00 131.32 1k2b n PRO 79 Ca 0.00 -1.89 -0.37 0.00 -0.04 0.00 0.00 63.50 61.19 1k2b n PRO 79 Cb 0.24 -2.75 -0.06 0.00 -0.04 0.00 0.00 33.50 30.89 1k2b n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1k2b s THR 80 N 3.35 4.81 0.43 0.52 -1.32 -1.26 -4.98 115.64 117.19 1k2b s THR 80 Ca 0.52 1.04 0.13 0.00 -1.21 0.00 0.00 61.69 62.16 1k2b s THR 80 Cb 0.14 -3.82 0.32 0.00 -1.51 0.00 0.00 72.50 67.63 1k2b s THR 80 CO -0.02 0.45 1.99 1.55 -2.21 0.00 0.00 174.62 176.37 1k2b h PRO 81 N 4.20 0.43 -3.53 7.08 0.13 -1.98 -3.44 132.00 134.89 1k2b h PRO 81 Ca -0.50 -0.03 -0.09 0.00 -0.87 0.00 0.00 66.00 64.51 1k2b h PRO 81 Cb 1.21 -0.10 -0.16 0.00 0.13 0.00 0.00 31.00 32.08 1k2b h PRO 81 CO 0.64 0.28 -0.32 0.14 -0.23 0.00 0.00 178.00 178.52 1k2b s VAL 82 N -5.42 0.11 0.04 1.56 -7.23 -1.26 -5.09 120.40 103.11 1k2b s VAL 82 Ca -0.08 -0.87 -0.30 0.00 -1.81 0.00 0.00 61.98 58.91 1k2b s VAL 82 Cb 0.19 -1.04 -0.06 0.00 0.56 0.00 0.00 36.38 36.03 1k2b s VAL 82 CO 0.75 -0.48 1.38 0.20 -0.31 0.00 0.00 175.10 176.63 1k2b s ASN 83 N -2.32 6.87 -0.05 4.85 0.01 -1.26 -4.76 114.94 118.28 1k2b s ASN 83 Ca -0.02 2.16 0.03 0.00 -0.71 0.00 0.00 52.86 54.32 1k2b s ASN 83 Cb 0.01 -2.57 0.01 0.00 0.41 0.00 0.00 41.25 39.11 1k2b s ASN 83 CO -0.06 -0.68 -0.12 0.27 -1.51 0.00 0.00 177.10 175.01 1k2b s ILE 84 N 1.91 1.06 -0.38 0.60 -4.36 0.26 -0.53 121.20 119.75 1k2b s ILE 84 Ca 0.64 -0.47 -0.17 0.00 -0.26 0.00 0.00 60.65 60.39 1k2b s ILE 84 Cb -0.33 -0.95 0.01 0.00 1.25 0.00 0.00 42.46 42.44 1k2b s ILE 84 CO 0.28 0.33 0.46 -0.63 0.24 0.00 0.00 174.94 175.61 1k2b s ILE 85 N 0.44 5.06 0.38 8.37 -1.09 0.25 -1.26 121.20 133.35 1k2b s ILE 85 Ca -0.09 -0.02 -0.02 0.00 -2.23 0.00 0.00 60.65 58.28 1k2b s ILE 85 Cb -0.13 -3.98 0.08 0.00 -1.58 0.00 0.00 42.46 36.85 1k2b s ILE 85 CO 0.02 -0.30 0.52 0.61 -1.23 0.00 0.00 174.94 174.56 1k2b n GLY 86 N 4.98 0.22 0.25 6.18 0.00 -1.12 -0.86 105.19 114.83 1k2b n GLY 86 Ca -0.06 -1.92 0.04 0.00 0.00 0.00 0.00 46.02 44.08 1k2b n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1k2b h ARG 87 N 0.00 0.16 -0.27 1.61 3.08 -0.75 -0.92 114.38 117.29 1k2b h ARG 87 Ca -0.17 -0.03 0.06 0.00 0.07 0.00 0.00 59.98 59.91 1k2b h ARG 87 Cb 0.59 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.60 1k2b h ARG 87 CO 0.17 0.25 0.19 0.38 -1.07 0.00 0.00 179.97 179.88 1k2b h ASP 88 N 0.16 0.09 0.00 7.04 2.03 -1.68 -1.45 116.42 122.61 1k2b h ASP 88 Ca 0.04 -0.00 -0.29 0.00 -0.73 0.00 0.00 57.03 56.05 1k2b h ASP 88 Cb 0.24 -0.02 -0.05 0.00 -0.83 0.00 0.00 39.33 38.66 1k2b h ASP 88 CO 0.01 0.06 -2.12 0.18 -1.03 0.00 0.00 179.24 176.34 1k2b n LEU 89 N -4.48 0.00 -0.03 0.15 4.77 -0.93 -4.19 117.00 112.30 1k2b n LEU 89 Ca 0.03 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.01 1k2b n LEU 89 Cb 0.27 0.39 0.31 0.00 -2.33 0.00 0.00 43.42 42.06 1k2b n LEU 89 CO 0.35 0.39 1.00 0.24 -1.33 0.00 0.00 177.39 178.04 1k2b h MET 90 N 0.00 0.58 -0.35 3.23 2.86 -0.94 -0.82 114.93 119.49 1k2b h MET 90 Ca -0.43 -0.10 -0.08 0.00 -2.06 0.00 0.00 59.70 57.04 1k2b h MET 90 Cb 1.96 -0.10 -0.02 0.00 0.06 0.00 0.00 31.60 33.50 1k2b h MET 90 CO 0.02 0.54 -0.11 1.79 1.06 0.00 0.00 176.91 180.21 1k2b h THR 91 N 0.57 1.24 -0.35 2.22 1.35 -1.47 -1.80 112.91 114.67 1k2b h THR 91 Ca 0.13 -1.05 -0.02 0.00 -0.55 0.00 0.00 66.41 64.92 1k2b h THR 91 Cb 0.22 1.09 -0.02 0.00 -1.73 0.00 0.00 68.15 67.71 1k2b h THR 91 CO -0.00 0.35 0.15 1.56 -0.25 0.00 0.00 175.52 177.33 1k2b h GLN 92 N 0.55 0.49 -0.44 4.72 4.20 -1.32 -1.82 115.11 121.49 1k2b h GLN 92 Ca 0.10 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.76 1k2b h GLN 92 Cb 0.51 -0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.19 1k2b h GLN 92 CO 0.03 0.40 0.00 0.44 -0.67 0.00 0.00 178.83 179.03 1k2b n ILE 93 N -4.41 0.58 -1.85 2.54 -5.35 -1.01 -4.94 119.36 104.92 1k2b n ILE 93 Ca 0.02 -0.62 -0.08 0.00 -0.27 0.00 0.00 62.75 61.80 1k2b n ILE 93 Cb 0.13 0.40 -0.01 0.00 -1.74 0.00 0.00 39.64 38.41 1k2b n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1k2b n GLY 94 N 1.29 0.35 3.73 3.28 0.00 -0.68 -5.01 105.19 108.14 1k2b n GLY 94 Ca 0.17 -0.59 -0.41 0.00 0.00 0.00 0.00 46.02 45.19 1k2b n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k2b s ALA 95 N -2.37 3.30 0.12 4.61 0.00 -0.70 -5.04 121.76 121.69 1k2b s ALA 95 Ca 0.00 0.67 0.02 0.00 0.00 0.00 0.00 51.96 52.65 1k2b s ALA 95 Cb 0.00 -3.30 -0.04 0.00 0.00 0.00 0.00 23.12 19.78 1k2b s ALA 95 CO 0.00 -0.07 -0.07 0.95 0.00 0.00 0.00 175.76 176.58 1k2b s THR 96 N -0.22 0.81 -0.12 0.00 -4.23 -1.26 -4.68 115.64 105.95 1k2b s THR 96 Ca 0.47 -1.97 -0.07 0.00 -1.18 0.00 0.00 61.69 58.94 1k2b s THR 96 Cb -0.26 -1.78 -0.04 0.00 1.34 0.00 0.00 72.50 71.76 1k2b s THR 96 CO 0.32 -0.79 0.14 -0.76 -0.54 0.00 0.00 174.62 172.98 1k2b s LEU 97 N -3.09 4.38 -0.03 4.79 1.43 -1.26 -5.10 118.68 119.81 1k2b s LEU 97 Ca 0.15 0.46 -0.04 0.00 -1.03 0.00 0.00 54.13 53.67 1k2b s LEU 97 Cb 0.05 -2.07 0.01 0.00 0.03 0.00 0.00 46.19 44.20 1k2b s LEU 97 CO -0.02 0.40 0.10 0.20 0.23 0.00 0.00 176.35 177.25 1k2b s ASN 98 N -0.98 -0.07 0.00 2.29 0.01 -1.26 -5.29 114.94 109.64 1k2b s ASN 98 Ca 0.15 0.12 0.00 0.00 -0.71 0.00 0.00 52.86 52.41 1k2b s ASN 98 Cb -0.12 0.20 0.00 0.00 0.41 0.00 0.00 41.25 41.74 1k2b s ASN 98 CO 0.04 -0.08 0.00 2.22 -1.51 0.00 0.00 177.10 177.76