#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k2c s GLN 2 N 0.00 3.77 -0.23 0.54 0.74 -1.26 -5.06 119.66 118.16 1k2c s GLN 2 Ca 0.00 -0.34 -0.05 0.00 0.05 0.00 0.00 55.36 55.03 1k2c s GLN 2 Cb 0.00 -3.73 -0.01 0.00 1.10 0.00 0.00 33.01 30.37 1k2c s GLN 2 CO 0.00 -0.34 -0.01 0.42 -0.55 0.00 0.00 175.29 174.81 1k2c s ILE 3 N 1.88 3.61 0.78 -2.34 1.01 -1.26 -5.10 121.20 119.78 1k2c s ILE 3 Ca 0.10 -0.42 -0.10 0.00 0.00 0.00 0.00 60.65 60.22 1k2c s ILE 3 Cb -0.16 -2.67 0.07 0.00 0.01 0.00 0.00 42.46 39.71 1k2c s ILE 3 CO 0.11 0.39 1.13 0.42 0.00 0.00 0.00 174.94 176.99 1k2c s THR 4 N 1.51 2.13 -0.23 2.92 -4.23 -1.26 -5.04 115.64 111.45 1k2c s THR 4 Ca 0.06 -0.06 0.13 0.00 -1.18 0.00 0.00 61.69 60.63 1k2c s THR 4 Cb -0.15 -3.02 0.47 0.00 1.34 0.00 0.00 72.50 71.14 1k2c s THR 4 CO -0.01 -0.02 1.37 0.18 -0.54 0.00 0.00 174.62 175.59 1k2c n LEU 5 N -3.19 3.58 0.27 4.79 4.32 -1.26 -4.60 117.00 120.90 1k2c n LEU 5 Ca 0.08 -3.52 0.16 0.00 -0.02 0.00 0.00 56.01 52.70 1k2c n LEU 5 Cb 0.61 -0.57 0.69 0.00 -1.62 0.00 0.00 43.42 42.53 1k2c n LEU 5 CO 0.56 1.07 0.97 -0.50 -1.22 0.00 0.00 177.39 178.26 1k2c h TRP 6 N 1.03 0.00 -3.38 -1.77 4.06 -2.06 -3.43 115.95 110.40 1k2c h TRP 6 Ca 0.10 0.00 -0.36 0.00 2.06 0.00 0.00 58.89 60.69 1k2c h TRP 6 Cb 1.41 0.00 -0.16 0.00 -1.00 0.00 0.00 29.16 29.41 1k2c h TRP 6 CO 0.71 0.06 -0.73 0.15 -3.56 0.00 0.00 178.44 175.08 1k2c s LYS 7 N -3.76 1.07 0.29 0.49 1.02 -1.26 -5.11 119.74 112.48 1k2c s LYS 7 Ca 0.00 -1.40 -0.30 0.00 0.02 0.00 0.00 55.97 54.29 1k2c s LYS 7 Cb 0.10 -0.74 -0.12 0.00 -0.52 0.00 0.00 37.83 36.55 1k2c s LYS 7 CO 0.56 0.11 1.57 0.54 -0.92 0.00 0.00 175.35 177.21 1k2c n ARG 8 N -0.01 2.63 -2.26 1.68 1.74 -1.26 -4.85 116.66 114.33 1k2c n ARG 8 Ca -0.11 0.94 -0.38 0.00 -0.77 0.00 0.00 57.85 57.52 1k2c n ARG 8 Cb 0.60 -2.70 -0.02 0.00 -1.02 0.00 0.00 32.46 29.31 1k2c n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1k2c n PRO 9 N 2.08 2.53 -3.65 5.56 -0.04 -1.26 -4.95 135.00 135.27 1k2c n PRO 9 Ca 0.09 -2.87 -0.36 0.00 -0.04 0.00 0.00 63.50 60.31 1k2c n PRO 9 Cb 0.36 -3.53 -0.07 0.00 -0.04 0.00 0.00 33.50 30.22 1k2c n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1k2c s LEU 10 N 6.27 4.27 0.22 1.53 1.43 -1.26 -1.02 118.68 130.12 1k2c s LEU 10 Ca 0.59 0.45 0.05 0.00 -1.03 0.00 0.00 54.13 54.18 1k2c s LEU 10 Cb 0.04 -2.25 -0.05 0.00 0.03 0.00 0.00 46.19 43.95 1k2c s LEU 10 CO 0.09 0.19 -0.05 0.68 0.23 0.00 0.00 176.35 177.49 1k2c s VAL 11 N 0.09 1.26 -0.13 -1.59 -7.23 0.53 -4.93 120.40 108.40 1k2c s VAL 11 Ca 0.14 -2.08 -0.16 0.00 -1.81 0.00 0.00 61.98 58.07 1k2c s VAL 11 Cb -0.12 -2.22 -0.04 0.00 0.56 0.00 0.00 36.38 34.55 1k2c s VAL 11 CO 0.03 -0.45 0.40 -0.89 -0.31 0.00 0.00 175.10 173.88 1k2c s THR 12 N -3.27 5.23 0.33 5.32 2.01 -1.26 -0.14 115.64 123.86 1k2c s THR 12 Ca 0.25 0.79 0.08 0.00 0.31 0.00 0.00 61.69 63.13 1k2c s THR 12 Cb 0.04 -3.74 -0.06 0.00 0.01 0.00 0.00 72.50 68.75 1k2c s THR 12 CO 0.07 0.36 -0.07 0.27 -0.69 0.00 0.00 174.62 174.56 1k2c s ILE 13 N 0.48 2.03 -0.05 1.82 -4.36 0.69 -1.11 121.20 120.70 1k2c s ILE 13 Ca 0.22 -2.17 0.01 0.00 -0.26 0.00 0.00 60.65 58.45 1k2c s ILE 13 Cb -0.14 -2.62 0.02 0.00 1.25 0.00 0.00 42.46 40.97 1k2c s ILE 13 CO 0.08 -0.21 -0.03 -1.59 0.24 0.00 0.00 174.94 173.43 1k2c s LYS 14 N -3.66 0.74 -0.05 0.37 0.00 0.12 -0.05 119.74 117.21 1k2c s LYS 14 Ca 0.32 -0.05 -0.02 0.00 0.00 0.00 0.00 55.97 56.22 1k2c s LYS 14 Cb 0.03 -0.83 0.03 0.00 0.00 0.00 0.00 37.83 37.06 1k2c s LYS 14 CO 0.15 -0.13 0.11 -1.50 0.00 0.00 0.00 175.35 173.98 1k2c s ILE 15 N 1.13 -0.04 -0.61 3.79 2.07 -0.42 -2.08 121.20 125.04 1k2c s ILE 15 Ca -0.08 0.16 0.00 0.00 -1.41 0.00 0.00 60.65 59.32 1k2c s ILE 15 Cb -0.14 -0.18 0.00 0.00 0.13 0.00 0.00 42.46 42.27 1k2c s ILE 15 CO -0.01 0.06 0.00 0.61 -1.91 0.00 0.00 174.94 173.69 1k2c n GLY 16 N 3.99 0.69 1.38 1.50 0.00 -1.26 -1.50 105.19 109.99 1k2c n GLY 16 Ca -0.24 -0.14 0.00 0.00 0.00 0.00 0.00 46.02 45.64 1k2c n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k2c n GLY 17 N -0.64 0.74 3.55 -0.02 0.00 -1.26 -5.05 105.19 102.52 1k2c n GLY 17 Ca -0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.62 1k2c n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1k2c s GLN 18 N -0.52 3.59 0.37 1.61 0.74 -0.56 -5.10 119.66 119.80 1k2c s GLN 18 Ca 0.00 -0.47 -0.25 0.00 0.05 0.00 0.00 55.36 54.69 1k2c s GLN 18 Cb 0.00 -2.94 -0.09 0.00 1.10 0.00 0.00 33.01 31.08 1k2c s GLN 18 CO 0.00 0.33 1.02 -0.51 -0.55 0.00 0.00 175.29 175.58 1k2c s LEU 19 N 0.13 4.21 0.25 3.68 1.02 -1.26 -1.30 118.68 125.41 1k2c s LEU 19 Ca 0.00 1.98 -0.09 0.00 0.02 0.00 0.00 54.13 56.04 1k2c s LEU 19 Cb -0.13 -4.13 -0.01 0.00 0.02 0.00 0.00 46.19 41.94 1k2c s LEU 19 CO 0.02 -0.35 0.42 -0.54 0.02 0.00 0.00 176.35 175.92 1k2c s LYS 20 N -2.36 1.54 -0.03 1.70 1.02 0.93 -4.95 119.74 117.60 1k2c s LYS 20 Ca 0.55 -1.39 0.07 0.00 0.02 0.00 0.00 55.97 55.22 1k2c s LYS 20 Cb -0.21 0.43 -0.02 0.00 -0.52 0.00 0.00 37.83 37.52 1k2c s LYS 20 CO 0.26 -0.62 -0.25 -2.00 -0.92 0.00 0.00 175.35 171.82 1k2c s GLU 21 N -3.89 2.22 0.08 1.68 2.12 -1.26 -0.22 118.70 119.43 1k2c s GLU 21 Ca 0.27 -0.91 -0.08 0.00 0.36 0.00 0.00 54.97 54.60 1k2c s GLU 21 Cb 0.01 -2.05 -0.00 0.00 0.26 0.00 0.00 34.13 32.34 1k2c s GLU 21 CO 0.11 0.50 0.18 0.00 -0.54 0.00 0.00 175.26 175.51 1k2c s ALA 22 N -0.46 -0.18 -0.23 6.30 0.00 0.81 -4.63 121.76 123.36 1k2c s ALA 22 Ca 0.06 -0.65 -0.13 0.00 0.00 0.00 0.00 51.96 51.24 1k2c s ALA 22 Cb -0.11 0.47 -0.04 0.00 0.00 0.00 0.00 23.12 23.43 1k2c s ALA 22 CO 0.00 -0.50 0.28 -1.17 0.00 0.00 0.00 175.76 174.37 1k2c s LEU 23 N -2.84 4.12 -0.26 0.00 2.96 -0.19 -0.35 118.68 122.12 1k2c s LEU 23 Ca 0.05 0.29 -0.29 0.00 -0.22 0.00 0.00 54.13 53.96 1k2c s LEU 23 Cb 0.05 -2.30 -0.01 0.00 0.50 0.00 0.00 46.19 44.43 1k2c s LEU 23 CO -0.11 -0.02 1.38 -0.76 -1.32 0.00 0.00 176.35 175.53 1k2c s LEU 24 N 1.26 3.93 -0.29 -0.68 1.43 -0.19 -1.06 118.68 123.09 1k2c s LEU 24 Ca 0.13 1.39 0.02 0.00 -1.03 0.00 0.00 54.13 54.63 1k2c s LEU 24 Cb -0.14 -3.54 0.08 0.00 0.03 0.00 0.00 46.19 42.62 1k2c s LEU 24 CO 0.07 -1.09 0.01 -0.62 0.23 0.00 0.00 176.35 174.95 1k2c s ASP 25 N 3.07 4.21 0.41 2.29 -1.08 -0.46 -4.80 116.67 120.33 1k2c s ASP 25 Ca 0.60 -1.60 0.29 0.00 -0.52 0.00 0.00 52.55 51.32 1k2c s ASP 25 Cb -0.20 -1.27 1.29 0.00 -1.46 0.00 0.00 42.92 41.29 1k2c s ASP 25 CO 0.24 -0.32 1.87 0.71 0.52 0.00 0.00 175.17 178.19 1k2c h THR 26 N 6.61 0.00 -0.46 1.71 1.35 -1.93 -2.59 112.91 117.61 1k2c h THR 26 Ca -0.13 -0.28 0.00 0.00 -0.55 0.00 0.00 66.41 65.46 1k2c h THR 26 Cb 1.04 1.10 0.00 0.00 -1.73 0.00 0.00 68.15 68.56 1k2c h THR 26 CO 0.46 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 176.34 1k2c n GLY 27 N -0.26 2.11 3.20 5.82 0.00 -1.26 -4.83 105.19 109.96 1k2c n GLY 27 Ca 0.01 -0.62 -0.31 0.00 0.00 0.00 0.00 46.02 45.10 1k2c n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k2c s ALA 28 N -1.86 2.01 0.18 4.61 0.00 -0.97 -5.00 121.76 120.73 1k2c s ALA 28 Ca 0.37 -0.91 0.01 0.00 0.00 0.00 0.00 51.96 51.43 1k2c s ALA 28 Cb 0.25 -0.72 0.07 0.00 0.00 0.00 0.00 23.12 22.72 1k2c s ALA 28 CO 0.17 0.31 1.43 -0.44 0.00 0.00 0.00 175.76 177.22 1k2c h ASP 29 N 6.51 0.36 -0.89 0.00 3.32 -1.88 -0.98 116.42 122.87 1k2c h ASP 29 Ca -0.25 -0.25 -0.63 0.00 0.02 0.00 0.00 57.03 55.91 1k2c h ASP 29 Cb 1.21 -0.11 -0.11 0.00 0.22 0.00 0.00 39.33 40.54 1k2c h ASP 29 CO 0.47 1.00 -0.49 0.20 -1.72 0.00 0.00 179.24 178.70 1k2c s ASN 30 N -6.95 4.21 -0.22 6.45 0.01 -1.26 -2.71 114.94 114.48 1k2c s ASN 30 Ca -0.04 -1.42 -0.04 0.00 -0.71 0.00 0.00 52.86 50.64 1k2c s ASN 30 Cb 0.11 0.13 -0.01 0.00 0.41 0.00 0.00 41.25 41.88 1k2c s ASN 30 CO 0.83 -0.75 -0.02 -0.89 -1.51 0.00 0.00 177.10 174.75 1k2c s THR 31 N -2.77 3.59 -0.08 1.60 2.01 -1.26 -2.23 115.64 116.50 1k2c s THR 31 Ca 0.23 -0.42 0.04 0.00 0.31 0.00 0.00 61.69 61.85 1k2c s THR 31 Cb 0.03 -2.64 -0.01 0.00 0.01 0.00 0.00 72.50 69.89 1k2c s THR 31 CO 0.13 0.42 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.57 1k2c s VAL 32 N 1.37 2.37 0.06 3.82 1.01 -0.26 -1.10 120.40 127.67 1k2c s VAL 32 Ca 0.04 -0.94 0.08 0.00 0.00 0.00 0.00 61.98 61.16 1k2c s VAL 32 Cb -0.14 -1.90 -0.03 0.00 0.00 0.00 0.00 36.38 34.30 1k2c s VAL 32 CO -0.01 0.56 -0.21 -0.63 0.00 0.00 0.00 175.10 174.81 1k2c s ILE 33 N -0.04 1.69 0.66 2.22 -1.09 0.83 -0.12 121.20 125.34 1k2c s ILE 33 Ca -0.06 -1.32 -0.17 0.00 -2.23 0.00 0.00 60.65 56.87 1k2c s ILE 33 Cb -0.15 -1.49 0.00 0.00 -1.58 0.00 0.00 42.46 39.24 1k2c s ILE 33 CO 0.05 0.12 1.21 -1.83 -1.23 0.00 0.00 174.94 173.25 1k2c s GLU 34 N -1.43 2.55 -0.07 2.79 -1.05 -1.26 -0.80 118.70 119.44 1k2c s GLU 34 Ca 0.07 1.79 -0.39 0.00 -0.15 0.00 0.00 54.97 56.29 1k2c s GLU 34 Cb -0.09 -1.88 -0.17 0.00 -0.44 0.00 0.00 34.13 31.55 1k2c s GLU 34 CO 0.03 -1.52 1.42 0.39 0.95 0.00 0.00 175.26 176.52 1k2c n GLU 35 N -2.18 0.86 -3.56 -4.83 -0.58 -0.93 -4.58 120.64 104.85 1k2c n GLU 35 Ca 0.14 0.31 -0.10 0.00 -0.42 0.00 0.00 57.16 57.09 1k2c n GLU 35 Cb 0.50 -1.93 -0.02 0.00 -0.57 0.00 0.00 31.44 29.42 1k2c n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1k2c s MET 36 N 1.39 1.39 0.01 3.49 0.23 -1.26 -5.02 119.30 119.53 1k2c s MET 36 Ca 0.91 -0.61 -0.27 0.00 -1.03 0.00 0.00 55.69 54.69 1k2c s MET 36 Cb -1.08 0.57 -0.04 0.00 -1.53 0.00 0.00 34.83 32.75 1k2c s MET 36 CO 0.56 -0.62 0.83 -1.12 -2.03 0.00 0.00 175.02 172.64 1k2c s SER 37 N -2.79 7.23 -0.02 -1.18 0.01 -1.26 -5.04 113.70 110.66 1k2c s SER 37 Ca 0.04 1.48 -0.00 0.00 1.31 0.00 0.00 55.95 58.79 1k2c s SER 37 Cb -0.02 -2.50 0.03 0.00 0.21 0.00 0.00 66.02 63.74 1k2c s SER 37 CO -0.07 -0.10 0.03 -0.22 0.41 0.00 0.00 173.24 173.30 1k2c s LEU 38 N 0.43 1.07 0.29 2.44 1.98 -1.26 -5.01 118.68 118.63 1k2c s LEU 38 Ca 0.43 0.04 -0.29 0.00 -2.89 0.00 0.00 54.13 51.42 1k2c s LEU 38 Cb -0.20 -0.06 -0.10 0.00 0.66 0.00 0.00 46.19 46.48 1k2c s LEU 38 CO 0.24 -0.13 1.31 -2.16 -1.89 0.00 0.00 176.35 173.72 1k2c s PRO 39 N 1.07 4.37 0.00 0.98 0.04 -1.26 -4.90 135.00 135.31 1k2c s PRO 39 Ca -0.09 2.16 0.00 0.00 0.04 0.00 0.00 61.00 63.11 1k2c s PRO 39 Cb -0.13 -3.11 0.00 0.00 0.04 0.00 0.00 34.50 31.30 1k2c s PRO 39 CO -0.03 -0.20 0.00 0.41 0.04 0.00 0.00 177.00 177.22 1k2c n GLY 40 N 1.34 2.96 3.81 0.56 0.00 -1.26 -5.05 105.19 107.54 1k2c n GLY 40 Ca 0.02 -1.93 -0.36 0.00 0.00 0.00 0.00 46.02 43.75 1k2c n GLY 40 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1k2c s ARG 41 N -2.09 4.33 0.11 1.61 1.81 -1.26 -5.08 118.95 118.38 1k2c s ARG 41 Ca 0.00 0.99 0.00 0.00 -1.72 0.00 0.00 55.73 55.00 1k2c s ARG 41 Cb 0.00 -2.82 -0.04 0.00 -0.45 0.00 0.00 34.95 31.64 1k2c s ARG 41 CO 0.00 0.34 -0.01 1.67 -0.68 0.00 0.00 175.30 176.62 1k2c s TRP 42 N -1.59 0.88 0.09 -0.53 1.48 -1.26 -4.60 118.94 113.42 1k2c s TRP 42 Ca 0.46 -1.06 0.07 0.00 -1.06 0.00 0.00 56.10 54.52 1k2c s TRP 42 Cb -0.17 -0.52 -0.03 0.00 -1.16 0.00 0.00 33.47 31.59 1k2c s TRP 42 CO 0.21 -0.31 -0.19 -1.59 -4.06 0.00 0.00 176.95 171.02 1k2c s LYS 43 N -3.93 1.03 0.05 3.25 -2.85 -0.76 -4.87 119.74 111.67 1k2c s LYS 43 Ca 0.17 -1.09 -0.31 0.00 -1.00 0.00 0.00 55.97 53.74 1k2c s LYS 43 Cb 0.07 -1.21 -0.06 0.00 -2.06 0.00 0.00 37.83 34.56 1k2c s LYS 43 CO -0.02 0.28 1.34 -2.14 0.10 0.00 0.00 175.35 174.91 1k2c s PRO 44 N -1.84 4.33 0.14 1.78 0.02 -1.26 0.55 135.00 138.73 1k2c s PRO 44 Ca 0.04 1.94 0.00 0.00 0.02 0.00 0.00 61.00 63.00 1k2c s PRO 44 Cb -0.10 -3.41 -0.04 0.00 0.02 0.00 0.00 34.50 30.97 1k2c s PRO 44 CO 0.04 -0.45 0.03 0.15 -0.33 0.00 0.00 177.00 176.44 1k2c s LYS 45 N 1.64 0.98 -0.05 5.54 -0.14 0.05 -4.89 119.74 122.87 1k2c s LYS 45 Ca 0.62 -1.47 0.03 0.00 -1.36 0.00 0.00 55.97 53.79 1k2c s LYS 45 Cb -0.32 0.04 0.01 0.00 -1.68 0.00 0.00 37.83 35.88 1k2c s LYS 45 CO 0.28 -0.20 -0.12 -1.64 -0.76 0.00 0.00 175.35 172.91 1k2c s MET 46 N -3.99 1.50 0.19 1.68 -1.94 -1.26 0.21 119.30 115.68 1k2c s MET 46 Ca 0.23 -0.40 0.06 0.00 -1.71 0.00 0.00 55.69 53.88 1k2c s MET 46 Cb 0.07 -1.28 -0.05 0.00 2.01 0.00 0.00 34.83 35.58 1k2c s MET 46 CO 0.02 0.07 -0.12 0.96 -0.01 0.00 0.00 175.02 175.94 1k2c s ILE 47 N 0.48 1.52 0.18 2.53 -4.36 -0.54 -4.96 121.20 116.05 1k2c s ILE 47 Ca -0.10 -2.15 0.07 0.00 -0.26 0.00 0.00 60.65 58.21 1k2c s ILE 47 Cb -0.14 -2.01 -0.04 0.00 1.25 0.00 0.00 42.46 41.52 1k2c s ILE 47 CO 0.03 -0.62 -0.15 -0.83 0.24 0.00 0.00 174.94 173.60 1k2c s GLY 48 N -3.27 1.34 0.00 6.27 0.00 -1.26 -0.27 107.32 110.12 1k2c s GLY 48 Ca 0.21 -1.57 0.00 0.00 0.00 0.00 0.00 44.72 43.36 1k2c s GLY 48 CO 0.05 -1.65 0.00 0.61 0.00 0.00 0.00 173.10 172.11 1k2c n GLY 49 N -0.13 4.76 0.32 0.20 0.00 0.51 -4.98 105.19 105.88 1k2c n GLY 49 Ca -0.10 -1.23 0.07 0.00 0.00 0.00 0.00 46.02 44.75 1k2c n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1k2c h ILE 50 N 0.00 1.03 -0.01 -0.61 6.09 -2.01 -3.00 117.51 118.99 1k2c h ILE 50 Ca 0.00 -0.17 0.00 0.00 -1.37 0.00 0.00 64.86 63.32 1k2c h ILE 50 Cb 0.00 0.48 0.00 0.00 0.47 0.00 0.00 36.82 37.77 1k2c h ILE 50 CO 0.00 0.09 -0.46 0.61 -3.07 0.00 0.00 178.15 175.33 1k2c n GLY 51 N -1.49 -0.13 0.00 8.18 0.00 -1.26 -5.09 105.19 105.40 1k2c n GLY 51 Ca 0.06 -0.51 0.00 0.00 0.00 0.00 0.00 46.02 45.56 1k2c n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1k2c n GLY 52 N 1.26 0.50 3.85 -0.02 0.00 -1.14 -5.11 105.19 104.54 1k2c n GLY 52 Ca 0.07 -1.67 -0.32 0.00 0.00 0.00 0.00 46.02 44.10 1k2c n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1k2c s PHE 53 N -2.88 3.40 0.04 1.61 0.40 -1.26 -0.36 117.98 118.94 1k2c s PHE 53 Ca 0.00 0.24 0.03 0.00 -0.60 0.00 0.00 56.93 56.60 1k2c s PHE 53 Cb 0.00 -1.75 -0.02 0.00 0.51 0.00 0.00 43.02 41.76 1k2c s PHE 53 CO 0.00 0.58 -0.09 0.96 0.70 0.00 0.00 175.22 177.38 1k2c s ILE 54 N -1.34 0.62 0.13 0.64 -4.36 0.62 -4.97 121.20 112.53 1k2c s ILE 54 Ca 0.28 -1.05 -0.25 0.00 -0.26 0.00 0.00 60.65 59.37 1k2c s ILE 54 Cb -0.12 -0.66 -0.07 0.00 1.25 0.00 0.00 42.46 42.86 1k2c s ILE 54 CO 0.20 -0.32 0.78 -0.54 0.24 0.00 0.00 174.94 175.31 1k2c s LYS 55 N -1.49 4.56 0.26 0.37 1.02 -1.26 -1.47 119.74 121.72 1k2c s LYS 55 Ca -0.08 1.15 0.01 0.00 0.02 0.00 0.00 55.97 57.07 1k2c s LYS 55 Cb -0.09 -3.30 -0.04 0.00 -0.52 0.00 0.00 37.83 33.88 1k2c s LYS 55 CO 0.01 0.47 0.14 0.14 -0.92 0.00 0.00 175.35 175.18 1k2c s VAL 56 N -0.77 0.27 -0.17 3.17 -7.23 0.13 -4.50 120.40 111.30 1k2c s VAL 56 Ca 0.37 -2.00 -0.03 0.00 -1.81 0.00 0.00 61.98 58.51 1k2c s VAL 56 Cb -0.22 -2.55 -0.02 0.00 0.56 0.00 0.00 36.38 34.15 1k2c s VAL 56 CO 0.25 0.00 -0.05 -0.13 -0.31 0.00 0.00 175.10 174.87 1k2c s ARG 57 N -3.98 3.56 -0.24 4.82 0.52 -0.38 -0.77 118.95 122.48 1k2c s ARG 57 Ca 0.38 -0.57 -0.15 0.00 -0.52 0.00 0.00 55.73 54.87 1k2c s ARG 57 Cb 0.06 -2.91 -0.04 0.00 0.52 0.00 0.00 34.95 32.59 1k2c s ARG 57 CO 0.15 0.13 0.37 -1.14 0.02 0.00 0.00 175.30 174.83 1k2c s GLN 58 N 0.65 4.07 -0.28 3.54 0.74 0.19 -1.33 119.66 127.25 1k2c s GLN 58 Ca -0.03 0.08 -0.05 0.00 0.05 0.00 0.00 55.36 55.41 1k2c s GLN 58 Cb -0.15 -3.61 0.01 0.00 1.10 0.00 0.00 33.01 30.37 1k2c s GLN 58 CO 0.02 -0.18 0.04 0.71 -0.55 0.00 0.00 175.29 175.34 1k2c s TYR 59 N 1.75 3.11 0.41 1.67 1.51 0.17 -1.82 117.35 124.15 1k2c s TYR 59 Ca 0.16 -1.06 -0.15 0.00 -1.01 0.00 0.00 57.07 55.01 1k2c s TYR 59 Cb -0.15 -2.20 -0.08 0.00 -0.11 0.00 0.00 41.96 39.42 1k2c s TYR 59 CO 0.09 -0.59 0.84 -0.51 -1.11 0.00 0.00 175.55 174.26 1k2c s ASP 60 N 1.47 6.67 -1.67 2.29 1.01 -1.26 -0.90 116.67 124.28 1k2c s ASP 60 Ca 0.03 1.35 -0.18 0.00 0.71 0.00 0.00 52.55 54.45 1k2c s ASP 60 Cb -0.17 -2.41 0.16 0.00 1.01 0.00 0.00 42.92 41.51 1k2c s ASP 60 CO 0.01 -0.38 0.75 1.67 0.21 0.00 0.00 175.17 177.42 1k2c n GLN 61 N -1.01 -2.98 -2.89 8.23 7.27 -1.16 -4.85 117.38 120.00 1k2c n GLN 61 Ca 0.04 0.35 -0.40 0.00 0.07 0.00 0.00 57.00 57.07 1k2c n GLN 61 Cb 0.54 -5.08 -0.06 0.00 2.41 0.00 0.00 30.24 28.05 1k2c n GLN 61 CO 0.00 0.00 0.00 0.42 0.07 0.00 0.00 177.06 177.55 1k2c s ILE 62 N -3.23 4.36 0.05 1.69 -1.09 0.12 -4.58 121.20 118.53 1k2c s ILE 62 Ca 0.73 1.85 -0.24 0.00 -2.23 0.00 0.00 60.65 60.75 1k2c s ILE 62 Cb -0.40 -4.21 -0.06 0.00 -1.58 0.00 0.00 42.46 36.21 1k2c s ILE 62 CO 0.89 0.47 0.72 -0.63 -1.23 0.00 0.00 174.94 175.16 1k2c s ILE 63 N -0.84 4.72 -0.16 2.92 1.09 -1.26 -1.37 121.20 126.30 1k2c s ILE 63 Ca 0.39 1.54 -0.16 0.00 -1.10 0.00 0.00 60.65 61.31 1k2c s ILE 63 Cb -0.24 -4.07 0.04 0.00 -1.06 0.00 0.00 42.46 37.14 1k2c s ILE 63 CO 0.28 0.41 0.46 -0.51 -0.10 0.00 0.00 174.94 175.48 1k2c s ILE 64 N -0.30 0.00 -0.17 2.92 2.07 -0.18 -4.49 121.20 121.05 1k2c s ILE 64 Ca 0.36 -0.02 -0.04 0.00 -1.41 0.00 0.00 60.65 59.53 1k2c s ILE 64 Cb -0.20 -0.65 -0.03 0.00 0.13 0.00 0.00 42.46 41.71 1k2c s ILE 64 CO 0.22 -0.01 -0.02 -0.70 -1.91 0.00 0.00 174.94 172.51 1k2c s GLU 65 N 0.13 3.68 -0.23 3.50 2.12 -0.88 -0.81 118.70 126.21 1k2c s GLU 65 Ca -0.01 -0.51 0.02 0.00 0.36 0.00 0.00 54.97 54.83 1k2c s GLU 65 Cb -0.03 -2.97 0.05 0.00 0.26 0.00 0.00 34.13 31.44 1k2c s GLU 65 CO 0.01 0.20 -0.12 0.42 -0.54 0.00 0.00 175.26 175.23 1k2c s ILE 66 N 0.48 1.98 -1.25 -3.70 1.01 -0.05 -0.71 121.20 118.96 1k2c s ILE 66 Ca -0.02 -1.32 -0.05 0.00 0.00 0.00 0.00 60.65 59.26 1k2c s ILE 66 Cb -0.14 -2.03 0.03 0.00 0.01 0.00 0.00 42.46 40.33 1k2c s ILE 66 CO 0.02 0.13 0.32 0.00 0.00 0.00 0.00 174.94 175.41 1k2c n ALA 67 N 4.55 -0.93 -0.86 9.38 0.00 -0.26 -0.34 120.51 132.05 1k2c n ALA 67 Ca -0.15 0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.41 1k2c n ALA 67 Cb 0.45 -2.48 0.00 0.00 0.00 0.00 0.00 19.45 17.42 1k2c n ALA 67 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1k2c n GLY 68 N -1.09 0.60 3.31 0.00 0.00 -1.26 -5.03 105.19 101.72 1k2c n GLY 68 Ca -0.09 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.60 1k2c n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1k2c s HIS 69 N -2.14 2.78 0.06 1.61 4.02 0.54 -5.09 115.29 117.07 1k2c s HIS 69 Ca 0.00 -0.84 -0.30 0.00 1.02 0.00 0.00 55.06 54.94 1k2c s HIS 69 Cb 0.00 -1.85 -0.05 0.00 -1.02 0.00 0.00 32.58 29.66 1k2c s HIS 69 CO 0.00 -0.34 1.00 0.21 1.02 0.00 0.00 174.74 176.63 1k2c s LYS 70 N 0.55 4.60 0.08 1.40 2.47 -1.26 -0.87 119.74 126.72 1k2c s LYS 70 Ca -0.09 1.48 0.03 0.00 -1.56 0.00 0.00 55.97 55.82 1k2c s LYS 70 Cb -0.16 -3.41 -0.03 0.00 -1.46 0.00 0.00 37.83 32.77 1k2c s LYS 70 CO 0.04 0.04 -0.09 0.00 0.16 0.00 0.00 175.35 175.50 1k2c s ALA 71 N 0.55 0.93 -0.14 3.13 0.00 0.01 -4.79 121.76 121.44 1k2c s ALA 71 Ca 0.50 -1.12 -0.04 0.00 0.00 0.00 0.00 51.96 51.31 1k2c s ALA 71 Cb -0.23 0.07 0.06 0.00 0.00 0.00 0.00 23.12 23.02 1k2c s ALA 71 CO 0.29 -0.09 0.15 0.42 0.00 0.00 0.00 175.76 176.53 1k2c s ILE 72 N -2.48 -0.21 0.00 0.00 1.01 -1.26 -1.01 121.20 117.26 1k2c s ILE 72 Ca 0.03 0.05 0.00 0.00 0.00 0.00 0.00 60.65 60.73 1k2c s ILE 72 Cb -0.03 -0.49 0.00 0.00 0.01 0.00 0.00 42.46 41.96 1k2c s ILE 72 CO -0.01 -0.10 0.00 0.61 0.00 0.00 0.00 174.94 175.44 1k2c n GLY 73 N 5.31 1.05 3.74 6.18 0.00 -0.47 -4.84 105.19 116.16 1k2c n GLY 73 Ca -0.05 -0.56 -0.41 0.00 0.00 0.00 0.00 46.02 45.00 1k2c n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1k2c s THR 74 N -1.96 3.95 -0.03 2.61 2.01 -1.26 0.16 115.64 121.13 1k2c s THR 74 Ca 0.00 1.75 0.02 0.00 0.31 0.00 0.00 61.69 63.77 1k2c s THR 74 Cb 0.00 -4.12 0.01 0.00 0.01 0.00 0.00 72.50 68.40 1k2c s THR 74 CO 0.00 0.33 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.50 1k2c s VAL 75 N -0.48 0.71 -0.10 3.82 1.01 -0.08 -4.55 120.40 120.74 1k2c s VAL 75 Ca 0.47 -0.28 -0.02 0.00 0.00 0.00 0.00 61.98 62.15 1k2c s VAL 75 Cb -0.28 -0.66 -0.03 0.00 0.00 0.00 0.00 36.38 35.41 1k2c s VAL 75 CO 0.34 0.24 -0.03 -0.76 0.00 0.00 0.00 175.10 174.89 1k2c s LEU 76 N 0.45 3.36 -0.12 3.92 1.43 -0.26 -0.66 118.68 126.80 1k2c s LEU 76 Ca -0.07 0.02 0.03 0.00 -1.03 0.00 0.00 54.13 53.08 1k2c s LEU 76 Cb -0.11 -1.77 0.01 0.00 0.03 0.00 0.00 46.19 44.35 1k2c s LEU 76 CO 0.01 0.32 -0.20 -0.69 0.23 0.00 0.00 176.35 176.01 1k2c s VAL 77 N -0.52 1.90 0.02 -1.59 1.01 -0.44 -0.12 120.40 120.66 1k2c s VAL 77 Ca 0.08 -0.89 -0.02 0.00 0.00 0.00 0.00 61.98 61.15 1k2c s VAL 77 Cb -0.12 -1.68 0.01 0.00 0.00 0.00 0.00 36.38 34.58 1k2c s VAL 77 CO 0.02 0.52 0.09 0.61 0.00 0.00 0.00 175.10 176.34 1k2c n GLY 78 N 4.00 1.25 2.21 4.51 0.00 0.02 -1.25 105.19 115.93 1k2c n GLY 78 Ca -0.20 -0.94 -0.13 0.00 0.00 0.00 0.00 46.02 44.75 1k2c n GLY 78 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1k2c n PRO 79 N -0.06 1.77 -2.83 1.61 -0.02 -1.26 -2.19 135.00 132.02 1k2c n PRO 79 Ca -0.00 -0.97 -0.37 0.00 -2.02 0.00 0.00 63.50 60.14 1k2c n PRO 79 Cb 0.05 -2.03 -0.06 0.00 -0.02 0.00 0.00 33.50 31.44 1k2c n PRO 79 CO 0.00 0.00 0.00 -0.08 1.98 0.00 0.00 175.50 177.40 1k2c s THR 80 N 1.82 4.26 -0.94 3.45 -1.32 -1.26 -4.94 115.64 116.70 1k2c s THR 80 Ca 0.50 1.75 0.20 0.00 -1.21 0.00 0.00 61.69 62.94 1k2c s THR 80 Cb 0.22 -3.99 0.17 0.00 -1.51 0.00 0.00 72.50 67.39 1k2c s THR 80 CO -0.01 0.16 1.64 -0.81 -2.21 0.00 0.00 174.62 173.39 1k2c n PRO 81 N 0.59 0.03 -3.57 7.08 -0.04 -1.26 -4.79 135.00 133.04 1k2c n PRO 81 Ca 0.01 0.19 -0.17 0.00 -0.04 0.00 0.00 63.50 63.49 1k2c n PRO 81 Cb 0.50 -1.54 -0.07 0.00 -0.04 0.00 0.00 33.50 32.35 1k2c n PRO 81 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1k2c s SER 82 N -3.17 -0.58 0.12 3.54 0.15 -1.26 -5.13 113.70 107.36 1k2c s SER 82 Ca 0.09 0.67 -0.30 0.00 0.70 0.00 0.00 55.95 57.11 1k2c s SER 82 Cb 0.12 0.58 -0.06 0.00 -1.71 0.00 0.00 66.02 64.95 1k2c s SER 82 CO 0.37 -0.54 1.11 0.20 1.20 0.00 0.00 173.24 175.58 1k2c s ASN 83 N -1.06 7.23 -0.04 5.45 0.01 -1.26 -4.76 114.94 120.51 1k2c s ASN 83 Ca -0.10 2.01 0.02 0.00 -0.71 0.00 0.00 52.86 54.08 1k2c s ASN 83 Cb -0.01 -2.59 0.01 0.00 0.41 0.00 0.00 41.25 39.07 1k2c s ASN 83 CO 0.08 -0.29 -0.07 -0.63 -1.51 0.00 0.00 177.10 174.68 1k2c s ILE 84 N 0.28 0.67 -0.41 0.60 1.09 0.83 -1.02 121.20 123.24 1k2c s ILE 84 Ca 0.52 -0.24 -0.15 0.00 -1.10 0.00 0.00 60.65 59.68 1k2c s ILE 84 Cb -0.28 -0.64 0.02 0.00 -1.06 0.00 0.00 42.46 40.49 1k2c s ILE 84 CO 0.32 0.24 0.32 -0.63 -0.10 0.00 0.00 174.94 175.09 1k2c s ILE 85 N 0.61 5.24 0.10 2.92 -1.09 -0.22 -1.10 121.20 127.66 1k2c s ILE 85 Ca -0.09 -0.62 -0.01 0.00 -2.23 0.00 0.00 60.65 57.70 1k2c s ILE 85 Cb -0.12 -3.94 0.02 0.00 -1.58 0.00 0.00 42.46 36.84 1k2c s ILE 85 CO 0.01 -0.32 0.14 0.61 -1.23 0.00 0.00 174.94 174.15 1k2c n GLY 86 N 5.15 -0.45 0.27 6.18 0.00 -0.95 -1.35 105.19 114.05 1k2c n GLY 86 Ca -0.11 -1.78 -0.02 0.00 0.00 0.00 0.00 46.02 44.11 1k2c n GLY 86 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1k2c h ARG 87 N 0.00 0.60 -0.80 1.61 3.08 -1.22 -1.24 114.38 116.41 1k2c h ARG 87 Ca -0.05 -0.15 0.17 0.00 0.07 0.00 0.00 59.98 60.02 1k2c h ARG 87 Cb 0.14 -0.07 -0.05 0.00 0.08 0.00 0.00 29.97 30.06 1k2c h ARG 87 CO 0.04 0.65 0.53 -2.95 -1.07 0.00 0.00 179.97 177.18 1k2c h ASN 88 N 0.56 0.36 0.08 7.04 -0.00 -1.78 -0.92 115.58 120.93 1k2c h ASN 88 Ca 0.11 0.03 -0.36 0.00 -0.00 0.00 0.00 56.30 56.08 1k2c h ASN 88 Cb 0.43 -0.04 -0.06 0.00 -0.00 0.00 0.00 38.32 38.64 1k2c h ASN 88 CO 0.02 0.17 -2.28 0.18 -0.00 0.00 0.00 177.43 175.52 1k2c n LEU 89 N -4.47 0.76 -0.32 6.14 4.77 -1.14 -4.08 117.00 118.66 1k2c n LEU 89 Ca 0.16 0.05 -0.01 0.00 -0.03 0.00 0.00 56.01 56.18 1k2c n LEU 89 Cb 0.60 0.14 0.16 0.00 -2.33 0.00 0.00 43.42 41.99 1k2c n LEU 89 CO 0.33 0.57 1.28 -0.07 -1.33 0.00 0.00 177.39 178.17 1k2c h LEU 90 N 0.00 1.05 -0.87 2.23 3.38 -0.79 -1.00 115.31 119.31 1k2c h LEU 90 Ca -0.51 -0.03 -0.05 0.00 0.09 0.00 0.00 57.88 57.38 1k2c h LEU 90 Cb 2.14 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 42.60 1k2c h LEU 90 CO 0.02 0.76 0.22 0.71 0.09 0.00 0.00 178.44 180.23 1k2c h THR 91 N 1.24 1.25 -0.67 0.22 1.35 -1.37 -2.07 112.91 112.86 1k2c h THR 91 Ca 0.34 -0.86 0.02 0.00 -0.55 0.00 0.00 66.41 65.36 1k2c h THR 91 Cb -0.14 0.49 -0.04 0.00 -1.73 0.00 0.00 68.15 66.74 1k2c h THR 91 CO -0.07 0.34 0.44 1.56 -0.25 0.00 0.00 175.52 177.53 1k2c h GLN 92 N 1.02 0.84 -0.30 4.72 4.20 -1.34 -2.22 115.11 122.03 1k2c h GLN 92 Ca 0.22 -0.05 0.00 0.00 0.06 0.00 0.00 58.65 58.88 1k2c h GLN 92 Cb 0.28 -0.19 0.00 0.00 0.30 0.00 0.00 27.48 27.87 1k2c h GLN 92 CO -0.01 0.56 0.00 0.44 -0.67 0.00 0.00 178.83 179.15 1k2c n ILE 93 N -4.45 0.39 -2.00 2.54 -5.35 -0.99 -4.95 119.36 104.56 1k2c n ILE 93 Ca 0.08 -0.50 -0.04 0.00 -0.27 0.00 0.00 62.75 62.02 1k2c n ILE 93 Cb 0.08 0.45 -0.00 0.00 -1.74 0.00 0.00 39.64 38.42 1k2c n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1k2c n GLY 94 N 1.22 0.25 3.77 3.28 0.00 -0.83 -5.03 105.19 107.84 1k2c n GLY 94 Ca 0.16 -0.75 -0.40 0.00 0.00 0.00 0.00 46.02 45.04 1k2c n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k2c s ALA 95 N -2.18 3.43 0.02 4.61 0.00 -0.79 -5.05 121.76 121.79 1k2c s ALA 95 Ca 0.00 0.41 -0.02 0.00 0.00 0.00 0.00 51.96 52.36 1k2c s ALA 95 Cb 0.00 -3.01 -0.02 0.00 0.00 0.00 0.00 23.12 20.10 1k2c s ALA 95 CO 0.00 0.28 0.01 0.95 0.00 0.00 0.00 175.76 176.99 1k2c s THR 96 N -1.15 0.11 -0.05 0.00 -4.23 -1.26 -4.68 115.64 104.38 1k2c s THR 96 Ca 0.37 -0.88 -0.20 0.00 -1.18 0.00 0.00 61.69 59.80 1k2c s THR 96 Cb -0.24 -0.32 -0.05 0.00 1.34 0.00 0.00 72.50 73.24 1k2c s THR 96 CO 0.27 -0.48 0.57 -0.76 -0.54 0.00 0.00 174.62 173.68 1k2c s LEU 97 N -1.47 4.36 0.00 4.79 1.43 -1.26 -5.08 118.68 121.46 1k2c s LEU 97 Ca -0.15 1.06 0.04 0.00 -1.03 0.00 0.00 54.13 54.04 1k2c s LEU 97 Cb -0.09 -2.87 -0.01 0.00 0.03 0.00 0.00 46.19 43.25 1k2c s LEU 97 CO -0.01 0.05 -0.12 0.20 0.23 0.00 0.00 176.35 176.71 1k2c s ASN 98 N 0.15 1.37 0.00 2.29 0.01 -1.26 -5.29 114.94 112.21 1k2c s ASN 98 Ca 0.30 -0.26 0.00 0.00 -0.71 0.00 0.00 52.86 52.20 1k2c s ASN 98 Cb -0.17 -0.13 0.00 0.00 0.41 0.00 0.00 41.25 41.35 1k2c s ASN 98 CO 0.15 0.11 0.00 2.22 -1.51 0.00 0.00 177.10 178.07