#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 3.15 -0.15 0.54 0.74 -1.26 -5.09 119.66 117.59 1k2b s GLN 2 Ca 0.00 -0.54 0.01 0.00 0.05 0.00 0.00 55.36 54.87 1k2b s GLN 2 Cb 0.00 -2.72 0.02 0.00 1.10 0.00 0.00 33.01 31.41 1k2b s GLN 2 CO 0.00 0.47 -0.16 0.42 -0.55 0.00 0.00 175.29 175.47 1k2b s ILE 3 N -0.29 1.69 0.69 -2.34 1.01 -1.26 -5.12 121.20 115.59 1k2b s ILE 3 Ca 0.04 -0.72 -0.10 0.00 0.00 0.00 0.00 60.65 59.87 1k2b s ILE 3 Cb -0.13 -1.56 0.02 0.00 0.01 0.00 0.00 42.46 40.80 1k2b s ILE 3 CO 0.02 0.48 1.07 0.42 0.00 0.00 0.00 174.94 176.93 1k2b s THR 4 N 1.33 3.36 -0.26 2.92 -4.23 -1.26 -5.00 115.64 112.49 1k2b s THR 4 Ca 0.03 0.33 0.12 0.00 -1.18 0.00 0.00 61.69 60.99 1k2b s THR 4 Cb -0.13 -3.42 0.59 0.00 1.34 0.00 0.00 72.50 70.88 1k2b s THR 4 CO -0.09 -0.53 1.57 0.18 -0.54 0.00 0.00 174.62 175.21 1k2b n LEU 5 N -2.95 4.71 -0.27 4.79 4.77 -1.26 -4.48 117.00 122.31 1k2b n LEU 5 Ca 0.07 -3.31 -0.07 0.00 -0.03 0.00 0.00 56.01 52.66 1k2b n LEU 5 Cb 0.58 -0.64 0.05 0.00 -2.33 0.00 0.00 43.42 41.08 1k2b n LEU 5 CO 0.56 0.89 0.98 -0.50 -1.33 0.00 0.00 177.39 177.99 1k2b h TRP 6 N 1.80 1.21 -1.86 -1.77 4.06 -2.06 -3.44 115.95 113.90 1k2b h TRP 6 Ca 0.16 -0.13 -0.58 0.00 2.06 0.00 0.00 58.89 60.40 1k2b h TRP 6 Cb 1.82 -0.35 -0.11 0.00 -1.00 0.00 0.00 29.16 29.53 1k2b h TRP 6 CO 0.92 0.96 -0.60 0.15 -3.56 0.00 0.00 178.44 176.31 1k2b s LYS 7 N -5.39 2.09 0.23 0.49 -0.14 -1.26 -5.09 119.74 110.67 1k2b s LYS 7 Ca -0.12 -1.78 -0.32 0.00 -1.36 0.00 0.00 55.97 52.39 1k2b s LYS 7 Cb 0.15 -1.92 -0.12 0.00 -1.68 0.00 0.00 37.83 34.26 1k2b s LYS 7 CO 0.85 0.09 1.63 0.54 -0.76 0.00 0.00 175.35 177.69 1k2b n ARG 8 N -0.99 2.56 -2.31 1.68 1.74 -1.26 -4.84 116.66 113.23 1k2b n ARG 8 Ca -0.04 0.92 -0.39 0.00 -0.77 0.00 0.00 57.85 57.57 1k2b n ARG 8 Cb 0.63 -2.71 -0.02 0.00 -1.02 0.00 0.00 32.46 29.34 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 3.15 2.70 -3.29 5.56 -0.04 -1.26 -4.94 135.00 136.88 1k2b n PRO 9 Ca 0.14 -2.96 -0.38 0.00 -0.04 0.00 0.00 63.50 60.26 1k2b n PRO 9 Cb 0.34 -3.51 -0.06 0.00 -0.04 0.00 0.00 33.50 30.23 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 5.61 4.39 0.19 1.53 1.43 -1.26 -1.05 118.68 129.53 1k2b s LEU 10 Ca 0.57 1.04 0.04 0.00 -1.03 0.00 0.00 54.13 54.74 1k2b s LEU 10 Cb 0.04 -2.80 -0.05 0.00 0.03 0.00 0.00 46.19 43.42 1k2b s LEU 10 CO 0.08 0.12 -0.04 0.68 0.23 0.00 0.00 176.35 177.42 1k2b s VAL 11 N -0.17 1.04 -0.03 -1.59 -7.23 0.91 -4.93 120.40 108.40 1k2b s VAL 11 Ca 0.28 -2.04 -0.17 0.00 -1.81 0.00 0.00 61.98 58.24 1k2b s VAL 11 Cb -0.17 -2.13 -0.05 0.00 0.56 0.00 0.00 36.38 34.59 1k2b s VAL 11 CO 0.15 -0.50 0.48 -0.89 -0.31 0.00 0.00 175.10 174.03 1k2b s THR 12 N -3.41 5.02 0.23 5.32 2.01 -1.26 -0.46 115.64 123.09 1k2b s THR 12 Ca 0.23 0.99 0.08 0.00 0.31 0.00 0.00 61.69 63.30 1k2b s THR 12 Cb 0.05 -3.81 -0.05 0.00 0.01 0.00 0.00 72.50 68.70 1k2b s THR 12 CO 0.05 0.46 -0.12 0.27 -0.69 0.00 0.00 174.62 174.59 1k2b s ILE 13 N -0.33 1.74 -0.10 1.82 -4.36 0.05 -0.97 121.20 119.05 1k2b s ILE 13 Ca 0.26 -2.19 0.00 0.00 -0.26 0.00 0.00 60.65 58.46 1k2b s ILE 13 Cb -0.17 -2.19 0.02 0.00 1.25 0.00 0.00 42.46 41.37 1k2b s ILE 13 CO 0.14 -0.48 -0.09 -0.75 0.24 0.00 0.00 174.94 173.99 1k2b s LYS 14 N -3.67 1.56 -0.07 0.37 2.20 0.19 -1.56 119.74 118.76 1k2b s LYS 14 Ca 0.25 -0.29 -0.06 0.00 -0.36 0.00 0.00 55.97 55.52 1k2b s LYS 14 Cb 0.01 -1.53 0.03 0.00 -1.51 0.00 0.00 37.83 34.82 1k2b s LYS 14 CO 0.09 -0.20 0.19 -1.50 -0.36 0.00 0.00 175.35 173.57 1k2b s ILE 15 N 1.45 -0.01 -1.34 5.43 2.07 -0.10 -1.00 121.20 127.69 1k2b s ILE 15 Ca 0.00 0.05 -0.02 0.00 -1.41 0.00 0.00 60.65 59.27 1k2b s ILE 15 Cb -0.13 -0.28 0.01 0.00 0.13 0.00 0.00 42.46 42.19 1k2b s ILE 15 CO -0.05 0.02 0.13 0.61 -1.91 0.00 0.00 174.94 173.74 1k2b n GLY 16 N 3.35 -0.50 2.06 1.50 0.00 -1.26 -0.63 105.19 109.71 1k2b n GLY 16 Ca -0.17 0.03 -0.00 0.00 0.00 0.00 0.00 46.02 45.88 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 -0.99 0.47 3.32 -0.02 0.00 -1.26 -5.03 105.19 101.68 1k2b n GLY 17 Ca -0.15 -0.04 -0.28 0.00 0.00 0.00 0.00 46.02 45.55 1k2b n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1k2b s GLN 18 N -0.19 1.51 -0.15 1.61 -0.21 0.20 -5.12 119.66 117.31 1k2b s GLN 18 Ca 0.00 -1.13 -0.10 0.00 0.02 0.00 0.00 55.36 54.15 1k2b s GLN 18 Cb 0.00 -1.76 -0.05 0.00 1.00 0.00 0.00 33.01 32.21 1k2b s GLN 18 CO 0.00 0.44 0.19 -0.51 -2.12 0.00 0.00 175.29 173.29 1k2b s LEU 19 N -1.51 4.30 0.17 2.90 1.43 -1.26 -0.93 118.68 123.78 1k2b s LEU 19 Ca 0.10 0.43 -0.06 0.00 -1.03 0.00 0.00 54.13 53.57 1k2b s LEU 19 Cb -0.10 -2.19 -0.02 0.00 0.03 0.00 0.00 46.19 43.92 1k2b s LEU 19 CO 0.03 0.25 0.21 -0.54 0.23 0.00 0.00 176.35 176.53 1k2b s LYS 20 N -0.18 1.15 -0.16 1.70 1.02 -0.60 -4.99 119.74 117.68 1k2b s LYS 20 Ca 0.13 -1.34 -0.08 0.00 0.02 0.00 0.00 55.97 54.70 1k2b s LYS 20 Cb -0.12 0.33 -0.04 0.00 -0.52 0.00 0.00 37.83 37.47 1k2b s LYS 20 CO 0.02 -0.40 0.10 -1.21 -0.92 0.00 0.00 175.35 172.95 1k2b s GLU 21 N -4.03 3.83 0.08 1.68 0.41 -1.26 -0.77 118.70 118.63 1k2b s GLU 21 Ca 0.24 -0.24 0.04 0.00 -0.41 0.00 0.00 54.97 54.60 1k2b s GLU 21 Cb 0.05 -3.25 -0.03 0.00 -1.78 0.00 0.00 34.13 29.11 1k2b s GLU 21 CO 0.04 0.46 -0.11 0.00 -0.49 0.00 0.00 175.26 175.16 1k2b s ALA 22 N -0.14 1.05 -0.22 5.21 0.00 0.39 -4.35 121.76 123.71 1k2b s ALA 22 Ca 0.09 -1.04 -0.14 0.00 0.00 0.00 0.00 51.96 50.87 1k2b s ALA 22 Cb -0.12 -0.02 -0.04 0.00 0.00 0.00 0.00 23.12 22.94 1k2b s ALA 22 CO 0.01 0.05 0.31 -1.17 0.00 0.00 0.00 175.76 174.96 1k2b s LEU 23 N -2.00 4.13 -0.39 0.00 2.96 0.14 -0.06 118.68 123.45 1k2b s LEU 23 Ca -0.00 0.35 -0.29 0.00 -0.22 0.00 0.00 54.13 53.97 1k2b s LEU 23 Cb -0.07 -2.36 0.01 0.00 0.50 0.00 0.00 46.19 44.27 1k2b s LEU 23 CO 0.01 -0.03 1.32 -0.76 -1.32 0.00 0.00 176.35 175.57 1k2b s LEU 24 N 1.27 3.68 -0.36 -0.68 1.43 -0.21 -0.57 118.68 123.24 1k2b s LEU 24 Ca 0.15 0.85 0.01 0.00 -1.03 0.00 0.00 54.13 54.11 1k2b s LEU 24 Cb -0.14 -3.54 0.10 0.00 0.03 0.00 0.00 46.19 42.63 1k2b s LEU 24 CO 0.07 -1.29 0.10 -0.62 0.23 0.00 0.00 176.35 174.83 1k2b s ASP 25 N 3.27 4.93 0.32 2.29 -1.08 0.20 -4.78 116.67 121.82 1k2b s ASP 25 Ca 0.57 -2.04 0.25 0.00 -0.52 0.00 0.00 52.55 50.81 1k2b s ASP 25 Cb -0.13 -1.70 1.09 0.00 -1.46 0.00 0.00 42.92 40.72 1k2b s ASP 25 CO 0.29 -0.42 1.77 0.71 0.52 0.00 0.00 175.17 178.04 1k2b h THR 26 N 6.52 0.00 -0.33 1.71 1.35 -1.93 -2.06 112.91 118.17 1k2b h THR 26 Ca -0.09 -0.25 0.00 0.00 -0.55 0.00 0.00 66.41 65.52 1k2b h THR 26 Cb 1.03 1.01 0.00 0.00 -1.73 0.00 0.00 68.15 68.47 1k2b h THR 26 CO 0.58 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.46 1k2b n GLY 27 N -0.13 0.87 3.40 5.82 0.00 -1.26 -4.82 105.19 109.07 1k2b n GLY 27 Ca 0.01 -0.50 -0.35 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.57 2.96 0.17 4.61 0.00 -0.77 -4.97 121.76 122.19 1k2b s ALA 28 Ca 0.32 -1.05 -0.01 0.00 0.00 0.00 0.00 51.96 51.22 1k2b s ALA 28 Cb 0.17 -1.76 0.04 0.00 0.00 0.00 0.00 23.12 21.57 1k2b s ALA 28 CO 0.24 -0.25 1.42 -0.44 0.00 0.00 0.00 175.76 176.73 1k2b h ASP 29 N 7.71 0.47 -1.40 0.00 3.32 -1.87 0.38 116.42 125.01 1k2b h ASP 29 Ca -0.37 -0.32 -0.60 0.00 0.02 0.00 0.00 57.03 55.76 1k2b h ASP 29 Cb 1.17 -0.14 -0.10 0.00 0.22 0.00 0.00 39.33 40.49 1k2b h ASP 29 CO 0.60 1.07 -0.51 -1.81 -1.72 0.00 0.00 179.24 176.86 1k2b s ASP 30 N -6.98 4.25 -0.20 6.45 1.01 -1.26 -2.73 116.67 117.22 1k2b s ASP 30 Ca -0.05 -1.24 -0.06 0.00 0.71 0.00 0.00 52.55 51.91 1k2b s ASP 30 Cb 0.10 -0.28 -0.03 0.00 1.01 0.00 0.00 42.92 43.72 1k2b s ASP 30 CO 0.84 -0.59 0.03 -0.89 0.21 0.00 0.00 175.17 174.77 1k2b s THR 31 N -2.67 4.26 -0.11 -1.27 2.01 -1.26 -3.03 115.64 113.57 1k2b s THR 31 Ca 0.35 -0.21 0.01 0.00 0.31 0.00 0.00 61.69 62.15 1k2b s THR 31 Cb 0.05 -2.93 0.02 0.00 0.01 0.00 0.00 72.50 69.65 1k2b s THR 31 CO 0.19 0.43 -0.13 0.54 -0.69 0.00 0.00 174.62 174.96 1k2b s VAL 32 N 0.81 1.34 -0.05 3.82 0.11 -0.27 -0.87 120.40 125.29 1k2b s VAL 32 Ca 0.02 -0.53 0.02 0.00 -2.93 0.00 0.00 61.98 58.56 1k2b s VAL 32 Cb -0.14 -1.26 -0.03 0.00 -1.53 0.00 0.00 36.38 33.42 1k2b s VAL 32 CO 0.02 0.41 -0.10 -0.63 -3.33 0.00 0.00 175.10 171.47 1k2b s ILE 33 N 1.21 3.39 0.55 7.04 -1.09 0.52 -0.54 121.20 132.28 1k2b s ILE 33 Ca -0.03 -0.63 -0.18 0.00 -2.23 0.00 0.00 60.65 57.58 1k2b s ILE 33 Cb -0.14 -2.37 -0.09 0.00 -1.58 0.00 0.00 42.46 38.27 1k2b s ILE 33 CO -0.04 0.57 0.48 -1.84 -1.23 0.00 0.00 174.94 172.89 1k2b n GLU 34 N 2.18 0.49 -1.66 2.79 0.28 -1.26 -2.32 120.64 121.14 1k2b n GLU 34 Ca -0.17 0.19 -0.58 0.00 -0.16 0.00 0.00 57.16 56.44 1k2b n GLU 34 Cb 0.53 -1.64 -0.07 0.00 1.43 0.00 0.00 31.44 31.69 1k2b n GLU 34 CO 0.00 0.00 0.00 -1.91 -0.16 0.00 0.00 177.13 175.06 1k2b n GLU 35 N 0.13 0.83 -3.67 3.44 4.07 -1.03 -4.61 120.64 119.80 1k2b n GLU 35 Ca 0.11 0.30 -0.14 0.00 -0.06 0.00 0.00 57.16 57.37 1k2b n GLU 35 Cb 0.47 -1.92 -0.08 0.00 -0.06 0.00 0.00 31.44 29.84 1k2b n GLU 35 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1k2b s MET 36 N 2.11 0.73 -1.28 5.31 0.23 -1.26 -5.02 119.30 120.13 1k2b s MET 36 Ca 0.94 0.41 -0.17 0.00 -1.03 0.00 0.00 55.69 55.84 1k2b s MET 36 Cb -1.13 0.34 -0.01 0.00 -1.53 0.00 0.00 34.83 32.51 1k2b s MET 36 CO 0.61 -0.16 2.09 0.43 -2.03 0.00 0.00 175.02 175.97 1k2b n SER 37 N 2.01 3.67 -4.72 -1.18 7.64 -1.26 -4.95 113.62 114.83 1k2b n SER 37 Ca -0.17 -2.81 -0.41 0.00 1.01 0.00 0.00 58.87 56.49 1k2b n SER 37 Cb 0.56 -1.55 -0.04 0.00 -1.01 0.00 0.00 64.21 62.17 1k2b n SER 37 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 1k2b s LEU 38 N 2.59 4.45 0.75 -3.43 2.96 -1.26 -5.03 118.68 119.71 1k2b s LEU 38 Ca 0.51 1.75 -0.12 0.00 -0.22 0.00 0.00 54.13 56.06 1k2b s LEU 38 Cb 0.12 -3.58 0.04 0.00 0.50 0.00 0.00 46.19 43.27 1k2b s LEU 38 CO -0.01 -0.14 1.13 -2.16 -1.32 0.00 0.00 176.35 173.85 1k2b s PRO 39 N 0.35 2.45 0.00 0.98 0.04 -1.26 -4.98 135.00 132.58 1k2b s PRO 39 Ca 0.49 0.32 0.00 0.00 0.04 0.00 0.00 61.00 61.85 1k2b s PRO 39 Cb -0.23 -1.99 0.00 0.00 0.04 0.00 0.00 34.50 32.33 1k2b s PRO 39 CO 0.29 -1.29 0.00 0.41 0.04 0.00 0.00 177.00 176.45 1k2b n GLY 40 N -3.10 1.66 3.96 0.56 0.00 -1.26 -5.04 105.19 101.98 1k2b n GLY 40 Ca 0.07 -2.03 -0.22 0.00 0.00 0.00 0.00 46.02 43.84 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 -2.04 2.61 0.34 1.61 3.52 -1.26 -5.09 118.95 118.64 1k2b s ARG 41 Ca 0.00 -0.66 -0.11 0.00 -0.13 0.00 0.00 55.73 54.83 1k2b s ARG 41 Cb 0.00 -2.46 0.02 0.00 -1.56 0.00 0.00 34.95 30.95 1k2b s ARG 41 CO 0.00 -0.69 0.62 1.67 -0.81 0.00 0.00 175.30 176.09 1k2b s TRP 42 N -2.78 0.46 0.01 5.12 1.48 -1.26 -4.64 118.94 117.32 1k2b s TRP 42 Ca 0.56 -0.90 0.02 0.00 -1.06 0.00 0.00 56.10 54.72 1k2b s TRP 42 Cb -0.10 0.39 -0.01 0.00 -1.16 0.00 0.00 33.47 32.59 1k2b s TRP 42 CO 0.39 -1.29 -0.06 -1.59 -4.06 0.00 0.00 176.95 170.34 1k2b s LYS 43 N -3.03 0.48 0.44 3.25 -2.85 -0.91 -4.89 119.74 112.23 1k2b s LYS 43 Ca 0.21 -0.40 -0.25 0.00 -1.00 0.00 0.00 55.97 54.53 1k2b s LYS 43 Cb -0.03 -0.40 -0.08 0.00 -2.06 0.00 0.00 37.83 35.27 1k2b s LYS 43 CO 0.14 0.10 1.33 -2.14 0.10 0.00 0.00 175.35 174.87 1k2b s PRO 44 N -0.64 3.78 0.04 1.78 0.02 -1.26 -0.27 135.00 138.44 1k2b s PRO 44 Ca -0.02 2.19 -0.12 0.00 0.02 0.00 0.00 61.00 63.07 1k2b s PRO 44 Cb -0.05 -2.64 0.01 0.00 0.02 0.00 0.00 34.50 31.85 1k2b s PRO 44 CO 0.00 -0.66 0.27 0.21 -0.33 0.00 0.00 177.00 176.48 1k2b s LYS 45 N -2.42 0.76 -0.10 5.54 2.20 -0.54 -4.84 119.74 120.34 1k2b s LYS 45 Ca 0.60 -0.53 0.03 0.00 -0.36 0.00 0.00 55.97 55.72 1k2b s LYS 45 Cb -0.39 0.33 0.01 0.00 -1.51 0.00 0.00 37.83 36.27 1k2b s LYS 45 CO 0.49 -0.23 -0.19 -1.64 -0.36 0.00 0.00 175.35 173.42 1k2b s MET 46 N -2.47 2.50 0.01 4.03 -1.94 -1.26 -1.04 119.30 119.13 1k2b s MET 46 Ca -0.06 -0.68 0.08 0.00 -1.71 0.00 0.00 55.69 53.32 1k2b s MET 46 Cb -0.01 -2.00 -0.02 0.00 2.01 0.00 0.00 34.83 34.81 1k2b s MET 46 CO -0.03 0.05 -0.23 0.96 -0.01 0.00 0.00 175.02 175.76 1k2b s ILE 47 N 0.66 1.82 0.37 2.53 -4.36 -0.81 -4.97 121.20 116.44 1k2b s ILE 47 Ca -0.13 -1.12 0.06 0.00 -0.26 0.00 0.00 60.65 59.20 1k2b s ILE 47 Cb -0.16 -1.54 -0.07 0.00 1.25 0.00 0.00 42.46 41.93 1k2b s ILE 47 CO 0.03 0.39 0.03 -0.83 0.24 0.00 0.00 174.94 174.80 1k2b s GLY 48 N -0.86 2.29 0.00 6.27 0.00 -1.26 -0.96 107.32 112.80 1k2b s GLY 48 Ca 0.09 -2.18 0.00 0.00 0.00 0.00 0.00 44.72 42.63 1k2b s GLY 48 CO 0.00 -1.96 0.00 0.61 0.00 0.00 0.00 173.10 171.75 1k2b n GLY 49 N -0.83 1.87 3.72 0.20 0.00 -0.47 -4.99 105.19 104.70 1k2b n GLY 49 Ca -0.04 -0.47 -0.42 0.00 0.00 0.00 0.00 46.02 45.09 1k2b n GLY 49 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1k2b n ILE 50 N 0.00 0.28 0.00 -0.61 2.08 -1.26 -2.46 119.36 117.39 1k2b n ILE 50 Ca 0.00 -0.07 0.00 0.00 0.56 0.00 0.00 62.75 63.24 1k2b n ILE 50 Cb 0.00 -1.95 0.00 0.00 -0.75 0.00 0.00 39.64 36.94 1k2b n ILE 50 CO 0.00 0.00 0.00 0.61 0.56 0.00 0.00 176.55 177.72 1k2b n GLY 51 N 3.44 1.85 0.00 7.39 0.00 -1.26 -4.92 105.19 111.69 1k2b n GLY 51 Ca 0.14 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.16 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 -2.00 0.58 3.38 -0.02 0.00 -1.03 -5.09 105.19 101.01 1k2b n GLY 52 Ca 0.00 -1.87 -0.22 0.00 0.00 0.00 0.00 46.02 43.93 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 -2.03 1.96 0.03 1.61 0.40 -1.26 -1.37 117.98 117.33 1k2b s PHE 53 Ca 0.00 -0.45 0.04 0.00 -0.60 0.00 0.00 56.93 55.92 1k2b s PHE 53 Cb 0.00 -0.92 -0.02 0.00 0.51 0.00 0.00 43.02 42.59 1k2b s PHE 53 CO 0.00 0.46 -0.12 0.96 0.70 0.00 0.00 175.22 177.22 1k2b s ILE 54 N -2.44 0.94 0.05 0.64 -4.36 -0.13 -4.97 121.20 110.93 1k2b s ILE 54 Ca 0.22 -0.92 -0.25 0.00 -0.26 0.00 0.00 60.65 59.44 1k2b s ILE 54 Cb -0.04 -0.86 -0.05 0.00 1.25 0.00 0.00 42.46 42.75 1k2b s ILE 54 CO 0.09 -0.04 0.79 -0.75 0.24 0.00 0.00 174.94 175.26 1k2b s LYS 55 N -1.09 4.51 0.20 0.37 2.20 -1.26 -1.93 119.74 122.74 1k2b s LYS 55 Ca -0.00 1.10 0.01 0.00 -0.36 0.00 0.00 55.97 56.72 1k2b s LYS 55 Cb -0.08 -3.37 -0.05 0.00 -1.51 0.00 0.00 37.83 32.83 1k2b s LYS 55 CO 0.01 0.26 0.06 0.14 -0.36 0.00 0.00 175.35 175.46 1k2b s VAL 56 N 0.01 0.45 -0.19 4.02 -7.23 -0.21 -4.33 120.40 112.92 1k2b s VAL 56 Ca 0.40 -1.98 -0.06 0.00 -1.81 0.00 0.00 61.98 58.53 1k2b s VAL 56 Cb -0.21 -2.34 -0.03 0.00 0.56 0.00 0.00 36.38 34.37 1k2b s VAL 56 CO 0.23 -0.25 0.02 -0.13 -0.31 0.00 0.00 175.10 174.66 1k2b s ARG 57 N -4.01 3.74 -0.27 4.82 0.52 0.85 -1.47 118.95 123.13 1k2b s ARG 57 Ca 0.31 -0.47 -0.16 0.00 -0.52 0.00 0.00 55.73 54.90 1k2b s ARG 57 Cb 0.07 -3.11 -0.03 0.00 0.52 0.00 0.00 34.95 32.40 1k2b s ARG 57 CO 0.08 0.12 0.41 -1.14 0.02 0.00 0.00 175.30 174.79 1k2b s GLN 58 N 0.73 4.01 -0.14 3.54 0.74 0.62 -0.65 119.66 128.53 1k2b s GLN 58 Ca 0.01 0.10 -0.02 0.00 0.05 0.00 0.00 55.36 55.50 1k2b s GLN 58 Cb -0.14 -3.66 -0.02 0.00 1.10 0.00 0.00 33.01 30.29 1k2b s GLN 58 CO 0.02 -0.31 -0.06 0.71 -0.55 0.00 0.00 175.29 175.10 1k2b s TYR 59 N 2.14 2.96 0.15 1.67 2.02 0.04 -2.15 117.35 124.18 1k2b s TYR 59 Ca 0.17 -0.34 0.03 0.00 -0.37 0.00 0.00 57.07 56.56 1k2b s TYR 59 Cb -0.16 -1.90 -0.04 0.00 -0.40 0.00 0.00 41.96 39.47 1k2b s TYR 59 CO 0.10 -0.03 0.25 -0.51 -1.57 0.00 0.00 175.55 173.80 1k2b s ASP 60 N 0.19 6.17 -1.47 2.29 -0.00 -1.26 -0.59 116.67 122.00 1k2b s ASP 60 Ca -0.04 0.11 -0.06 0.00 -0.00 0.00 0.00 52.55 52.57 1k2b s ASP 60 Cb -0.14 -1.81 0.02 0.00 -0.00 0.00 0.00 42.92 40.99 1k2b s ASP 60 CO 0.03 0.05 0.54 0.00 -0.00 0.00 0.00 175.17 175.80 1k2b n GLN 61 N -0.51 -4.31 -2.99 8.23 1.13 -1.04 -4.89 117.38 113.01 1k2b n GLN 61 Ca -0.07 0.78 -0.40 0.00 -1.94 0.00 0.00 57.00 55.37 1k2b n GLN 61 Cb 0.54 -5.59 -0.05 0.00 0.11 0.00 0.00 30.24 25.25 1k2b n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1k2b s ILE 62 N -3.09 4.69 -0.06 5.09 -1.09 0.18 -4.65 121.20 122.27 1k2b s ILE 62 Ca 0.31 1.63 -0.20 0.00 -2.23 0.00 0.00 60.65 60.17 1k2b s ILE 62 Cb -0.15 -4.11 -0.05 0.00 -1.58 0.00 0.00 42.46 36.57 1k2b s ILE 62 CO 0.39 0.38 0.55 -0.63 -1.23 0.00 0.00 174.94 174.40 1k2b s ILE 63 N -0.18 5.06 0.01 2.92 1.09 -1.26 -0.53 121.20 128.30 1k2b s ILE 63 Ca 0.38 1.14 0.01 0.00 -1.10 0.00 0.00 60.65 61.08 1k2b s ILE 63 Cb -0.21 -3.89 -0.01 0.00 -1.06 0.00 0.00 42.46 37.29 1k2b s ILE 63 CO 0.23 0.36 -0.04 -0.63 -0.10 0.00 0.00 174.94 174.75 1k2b s ILE 64 N 0.30 0.33 -0.21 2.92 1.01 -0.34 -4.44 121.20 120.77 1k2b s ILE 64 Ca 0.30 -0.35 -0.05 0.00 0.00 0.00 0.00 60.65 60.55 1k2b s ILE 64 Cb -0.17 -0.31 -0.02 0.00 0.01 0.00 0.00 42.46 41.97 1k2b s ILE 64 CO 0.14 -0.02 0.01 -0.70 0.00 0.00 0.00 174.94 174.37 1k2b s GLU 65 N -0.40 3.61 -0.31 2.79 2.12 -0.17 -0.93 118.70 125.41 1k2b s GLU 65 Ca -0.01 -0.52 -0.03 0.00 0.36 0.00 0.00 54.97 54.77 1k2b s GLU 65 Cb -0.03 -3.11 0.05 0.00 0.26 0.00 0.00 34.13 31.30 1k2b s GLU 65 CO -0.00 -0.02 0.03 0.42 -0.54 0.00 0.00 175.26 175.14 1k2b s ILE 66 N 1.09 3.20 -1.49 -3.70 1.01 0.23 -0.64 121.20 120.90 1k2b s ILE 66 Ca 0.03 -1.31 -0.08 0.00 0.00 0.00 0.00 60.65 59.29 1k2b s ILE 66 Cb -0.14 -2.83 0.06 0.00 0.01 0.00 0.00 42.46 39.56 1k2b s ILE 66 CO 0.02 -0.12 0.71 0.00 0.00 0.00 0.00 174.94 175.55 1k2b n ALA 67 N 4.67 -1.64 -0.90 9.38 0.00 -0.14 -0.17 120.51 131.71 1k2b n ALA 67 Ca -0.13 -0.06 0.00 0.00 0.00 0.00 0.00 53.44 53.25 1k2b n ALA 67 Cb 0.44 -2.87 0.00 0.00 0.00 0.00 0.00 19.45 17.02 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 1.10 3.57 0.00 0.00 -1.26 -5.01 105.19 101.89 1k2b n GLY 68 Ca -0.12 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.54 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 -3.87 3.20 0.35 1.61 4.02 0.76 -5.08 115.29 116.29 1k2b s HIS 69 Ca 0.00 -0.06 -0.26 0.00 1.02 0.00 0.00 55.06 55.76 1k2b s HIS 69 Cb 0.00 -2.20 -0.09 0.00 -1.02 0.00 0.00 32.58 29.27 1k2b s HIS 69 CO 0.00 -0.07 1.03 0.15 1.02 0.00 0.00 174.74 176.87 1k2b s LYS 70 N 1.06 4.37 0.10 1.40 1.02 -1.26 0.76 119.74 127.18 1k2b s LYS 70 Ca 0.05 1.53 -0.16 0.00 0.02 0.00 0.00 55.97 57.41 1k2b s LYS 70 Cb -0.14 -2.75 0.03 0.00 -0.52 0.00 0.00 37.83 34.45 1k2b s LYS 70 CO 0.04 0.04 0.37 0.00 -0.92 0.00 0.00 175.35 174.88 1k2b s ALA 71 N -1.54 -0.85 -0.10 5.17 0.00 -0.11 -4.76 121.76 119.58 1k2b s ALA 71 Ca 0.53 -0.03 -0.04 0.00 0.00 0.00 0.00 51.96 52.42 1k2b s ALA 71 Cb -0.23 0.57 0.05 0.00 0.00 0.00 0.00 23.12 23.50 1k2b s ALA 71 CO 0.30 -0.57 0.21 -1.50 0.00 0.00 0.00 175.76 174.20 1k2b s ILE 72 N -3.43 -0.17 0.00 0.00 2.07 -1.26 -1.20 121.20 117.22 1k2b s ILE 72 Ca 0.01 0.22 0.00 0.00 -1.41 0.00 0.00 60.65 59.47 1k2b s ILE 72 Cb 0.01 -0.35 0.00 0.00 0.13 0.00 0.00 42.46 42.26 1k2b s ILE 72 CO -0.09 0.09 0.00 0.61 -1.91 0.00 0.00 174.94 173.64 1k2b n GLY 73 N 4.68 0.93 3.69 1.50 0.00 0.31 -4.87 105.19 111.43 1k2b n GLY 73 Ca -0.18 -0.59 -0.42 0.00 0.00 0.00 0.00 46.02 44.84 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 -2.03 4.82 -0.08 2.61 2.01 -1.26 0.49 115.64 122.21 1k2b s THR 74 Ca 0.00 2.02 0.03 0.00 0.31 0.00 0.00 61.69 64.05 1k2b s THR 74 Cb 0.00 -4.30 0.01 0.00 0.01 0.00 0.00 72.50 68.21 1k2b s THR 74 CO 0.00 0.06 -0.17 -0.69 -0.69 0.00 0.00 174.62 173.13 1k2b s VAL 75 N 1.67 1.53 -0.14 3.82 1.01 0.24 -4.42 120.40 124.11 1k2b s VAL 75 Ca 0.49 -0.71 -0.07 0.00 0.00 0.00 0.00 61.98 61.68 1k2b s VAL 75 Cb -0.19 -1.35 -0.04 0.00 0.00 0.00 0.00 36.38 34.80 1k2b s VAL 75 CO 0.21 0.44 0.13 -0.76 0.00 0.00 0.00 175.10 175.12 1k2b s LEU 76 N 0.47 4.29 -0.12 3.92 1.43 -0.05 -0.78 118.68 127.85 1k2b s LEU 76 Ca -0.15 0.39 0.03 0.00 -1.03 0.00 0.00 54.13 53.37 1k2b s LEU 76 Cb -0.16 -2.06 0.01 0.00 0.03 0.00 0.00 46.19 44.01 1k2b s LEU 76 CO 0.06 0.35 -0.20 -0.69 0.23 0.00 0.00 176.35 176.10 1k2b s VAL 77 N -0.68 1.84 0.02 -1.59 1.01 0.18 -0.35 120.40 120.82 1k2b s VAL 77 Ca 0.13 -0.86 -0.10 0.00 0.00 0.00 0.00 61.98 61.15 1k2b s VAL 77 Cb -0.12 -1.63 0.04 0.00 0.00 0.00 0.00 36.38 34.66 1k2b s VAL 77 CO 0.03 0.51 0.48 0.61 0.00 0.00 0.00 175.10 176.73 1k2b n GLY 78 N 3.99 0.66 2.54 4.51 0.00 -0.98 -0.10 105.19 115.81 1k2b n GLY 78 Ca -0.20 -0.95 -0.22 0.00 0.00 0.00 0.00 46.02 44.65 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 -0.34 2.12 -3.01 1.61 -0.04 -1.26 -2.47 135.00 131.60 1k2b n PRO 79 Ca 0.01 -1.42 -0.37 0.00 -0.04 0.00 0.00 63.50 61.68 1k2b n PRO 79 Cb 0.23 -2.40 -0.06 0.00 -0.04 0.00 0.00 33.50 31.23 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 3.12 4.45 -0.51 0.52 -1.32 -1.26 -4.97 115.64 115.67 1k2b s THR 80 Ca 0.42 1.49 0.25 0.00 -1.21 0.00 0.00 61.69 62.63 1k2b s THR 80 Cb 0.12 -3.95 0.26 0.00 -1.51 0.00 0.00 72.50 67.42 1k2b s THR 80 CO -0.03 0.27 1.74 -0.81 -2.21 0.00 0.00 174.62 173.58 1k2b n PRO 81 N 0.90 0.22 -3.61 7.08 -0.04 -1.26 -4.71 135.00 133.57 1k2b n PRO 81 Ca -0.02 0.39 -0.16 0.00 -0.04 0.00 0.00 63.50 63.66 1k2b n PRO 81 Cb 0.50 -1.88 -0.07 0.00 -0.04 0.00 0.00 33.50 32.02 1k2b n PRO 81 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 1k2b s VAL 82 N -3.28 0.02 -0.02 0.52 0.11 -1.26 -5.11 120.40 111.38 1k2b s VAL 82 Ca 0.05 -0.18 -0.30 0.00 -2.93 0.00 0.00 61.98 58.62 1k2b s VAL 82 Cb 0.10 -0.85 -0.04 0.00 -1.53 0.00 0.00 36.38 34.06 1k2b s VAL 82 CO 0.44 -0.10 1.20 0.20 -3.33 0.00 0.00 175.10 173.52 1k2b s ASN 83 N -1.24 7.06 -0.15 3.54 0.01 -1.26 -4.69 114.94 118.20 1k2b s ASN 83 Ca -0.12 1.88 0.02 0.00 -0.71 0.00 0.00 52.86 53.93 1k2b s ASN 83 Cb -0.02 -2.56 0.01 0.00 0.41 0.00 0.00 41.25 39.09 1k2b s ASN 83 CO 0.08 -0.55 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.28 1k2b s ILE 84 N 1.87 2.13 -0.34 0.60 1.01 0.29 0.25 121.20 127.01 1k2b s ILE 84 Ca 0.57 -0.95 -0.14 0.00 0.00 0.00 0.00 60.65 60.13 1k2b s ILE 84 Cb -0.26 -1.86 -0.01 0.00 0.01 0.00 0.00 42.46 40.33 1k2b s ILE 84 CO 0.24 0.54 0.30 -0.63 0.00 0.00 0.00 174.94 175.39 1k2b s ILE 85 N 0.92 5.23 0.34 2.92 -1.09 0.27 -1.12 121.20 128.68 1k2b s ILE 85 Ca -0.04 -0.11 -0.01 0.00 -2.23 0.00 0.00 60.65 58.26 1k2b s ILE 85 Cb -0.15 -3.77 0.07 0.00 -1.58 0.00 0.00 42.46 37.03 1k2b s ILE 85 CO -0.04 -0.05 0.47 0.61 -1.23 0.00 0.00 174.94 174.69 1k2b n GLY 86 N 5.04 0.59 0.26 6.18 0.00 -1.17 -0.63 105.19 115.46 1k2b n GLY 86 Ca -0.11 -1.97 0.04 0.00 0.00 0.00 0.00 46.02 43.98 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 0.23 -0.52 1.61 3.08 -0.99 -0.75 114.38 117.03 1k2b h ARG 87 Ca -0.16 -0.03 0.07 0.00 0.07 0.00 0.00 59.98 59.93 1k2b h ARG 87 Cb 0.56 -0.04 -0.03 0.00 0.08 0.00 0.00 29.97 30.54 1k2b h ARG 87 CO 0.16 0.27 0.35 0.38 -1.07 0.00 0.00 179.97 180.06 1k2b h ASP 88 N 0.22 0.39 0.01 7.04 2.03 -1.77 -1.83 116.42 122.51 1k2b h ASP 88 Ca 0.05 0.00 -0.37 0.00 -0.73 0.00 0.00 57.03 55.98 1k2b h ASP 88 Cb 0.19 -0.08 -0.07 0.00 -0.83 0.00 0.00 39.33 38.54 1k2b h ASP 88 CO 0.01 0.25 -2.39 0.18 -1.03 0.00 0.00 179.24 176.26 1k2b n LEU 89 N -4.47 0.19 0.18 0.15 4.77 -0.92 -4.31 117.00 112.59 1k2b n LEU 89 Ca 0.07 -0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.09 1k2b n LEU 89 Cb 0.27 0.41 0.45 0.00 -2.33 0.00 0.00 43.42 42.22 1k2b n LEU 89 CO 0.34 0.53 0.88 0.24 -1.33 0.00 0.00 177.39 178.05 1k2b h MET 90 N 0.00 0.09 -0.20 3.23 2.86 -0.98 -0.74 114.93 119.20 1k2b h MET 90 Ca -0.55 -0.02 -0.09 0.00 -2.06 0.00 0.00 59.70 56.98 1k2b h MET 90 Cb 2.23 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 33.86 1k2b h MET 90 CO 0.02 0.27 -0.26 1.79 1.06 0.00 0.00 176.91 179.80 1k2b h THR 91 N 0.09 1.26 0.00 2.22 1.35 -1.54 -1.72 112.91 114.57 1k2b h THR 91 Ca 0.02 -1.22 -0.07 0.00 -0.55 0.00 0.00 66.41 64.59 1k2b h THR 91 Cb 0.37 1.39 -0.01 0.00 -1.73 0.00 0.00 68.15 68.18 1k2b h THR 91 CO 0.03 0.38 -0.33 1.56 -0.25 0.00 0.00 175.52 176.90 1k2b h GLN 92 N 0.33 0.00 -0.54 4.72 4.20 -1.33 -2.39 115.11 120.11 1k2b h GLN 92 Ca 0.05 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.76 1k2b h GLN 92 Cb 0.63 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.41 1k2b h GLN 92 CO 0.05 0.33 0.00 0.44 -0.67 0.00 0.00 178.83 178.98 1k2b n ILE 93 N -3.64 0.72 -2.34 2.54 -5.35 -1.05 -4.94 119.36 105.30 1k2b n ILE 93 Ca -0.01 -0.76 -0.13 0.00 -0.27 0.00 0.00 62.75 61.58 1k2b n ILE 93 Cb 0.45 0.47 -0.00 0.00 -1.74 0.00 0.00 39.64 38.82 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 1.43 -0.16 3.73 3.28 0.00 -0.90 -5.00 105.19 107.58 1k2b n GLY 94 Ca 0.20 -0.31 -0.41 0.00 0.00 0.00 0.00 46.02 45.49 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 -2.71 3.30 0.18 4.61 0.00 -0.67 -5.04 121.76 121.43 1k2b s ALA 95 Ca 0.03 0.69 0.04 0.00 0.00 0.00 0.00 51.96 52.73 1k2b s ALA 95 Cb -0.02 -3.32 -0.05 0.00 0.00 0.00 0.00 23.12 19.73 1k2b s ALA 95 CO 0.04 -0.14 -0.07 0.95 0.00 0.00 0.00 175.76 176.55 1k2b s THR 96 N 0.03 1.18 -0.16 0.00 -4.23 -1.26 -4.73 115.64 106.47 1k2b s THR 96 Ca 0.49 -2.07 -0.07 0.00 -1.18 0.00 0.00 61.69 58.86 1k2b s THR 96 Cb -0.26 -2.05 -0.04 0.00 1.34 0.00 0.00 72.50 71.49 1k2b s THR 96 CO 0.32 -0.58 0.08 -0.76 -0.54 0.00 0.00 174.62 173.14 1k2b s LEU 97 N -3.23 4.00 -0.02 4.79 1.43 -1.26 -5.09 118.68 119.29 1k2b s LEU 97 Ca 0.21 0.21 0.01 0.00 -1.03 0.00 0.00 54.13 53.54 1k2b s LEU 97 Cb 0.03 -1.99 0.01 0.00 0.03 0.00 0.00 46.19 44.27 1k2b s LEU 97 CO 0.04 0.26 -0.03 0.20 0.23 0.00 0.00 176.35 177.05 1k2b s ASN 98 N -0.15 0.56 0.00 2.29 -0.87 -1.26 -5.29 114.94 110.21 1k2b s ASN 98 Ca 0.08 -0.07 0.00 0.00 -1.57 0.00 0.00 52.86 51.30 1k2b s ASN 98 Cb -0.12 -0.18 0.00 0.00 -0.02 0.00 0.00 41.25 40.94 1k2b s ASN 98 CO 0.01 -0.01 0.00 2.22 -2.57 0.00 0.00 177.10 176.75