#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1vkc s TYR 3 N 0.00 0.16 0.16 4.31 -0.85 -1.26 -3.21 117.35 116.66 1vkc s TYR 3 Ca 0.00 -0.50 0.09 0.00 -0.52 0.00 0.00 57.07 56.13 1vkc s TYR 3 Cb 0.00 -0.10 -0.04 0.00 0.38 0.00 0.00 41.96 42.20 1vkc s TYR 3 CO 0.00 -0.45 -0.19 -0.08 -1.52 0.00 0.00 175.55 173.32 1vkc s THR 4 N -3.11 1.83 -0.18 -3.49 -1.32 -0.43 -4.93 115.64 104.01 1vkc s THR 4 Ca -0.01 -1.89 -0.01 0.00 -1.21 0.00 0.00 61.69 58.58 1vkc s THR 4 Cb 0.02 -1.83 0.00 0.00 -1.51 0.00 0.00 72.50 69.18 1vkc s THR 4 CO -0.07 -0.28 -0.13 -0.63 -2.21 0.00 0.00 174.62 171.31 1vkc s ILE 5 N -1.94 2.78 0.19 5.08 1.01 -1.26 -0.48 121.20 126.59 1vkc s ILE 5 Ca 0.15 -0.71 -0.00 0.00 0.00 0.00 0.00 60.65 60.09 1vkc s ILE 5 Cb -0.06 -2.21 -0.04 0.00 0.01 0.00 0.00 42.46 40.16 1vkc s ILE 5 CO 0.06 0.49 0.09 0.68 0.00 0.00 0.00 174.94 176.26 1vkc s VAL 6 N 1.11 0.26 0.45 2.92 -7.23 -0.73 -4.97 120.40 112.21 1vkc s VAL 6 Ca 0.00 -1.98 -0.25 0.00 -1.81 0.00 0.00 61.98 57.95 1vkc s VAL 6 Cb -0.14 -2.37 -0.08 0.00 0.56 0.00 0.00 36.38 34.34 1vkc s VAL 6 CO -0.04 -0.18 1.41 -0.67 -0.31 0.00 0.00 175.10 175.31 1vkc n ASP 7 N -0.27 3.21 -0.62 4.85 -0.08 -1.26 -1.06 116.55 121.31 1vkc n ASP 7 Ca -0.01 1.12 0.07 0.00 -1.51 0.00 0.00 54.79 54.45 1vkc n ASP 7 Cb 0.65 -1.59 0.19 0.00 2.34 0.00 0.00 41.12 42.71 1vkc n ASP 7 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1vkc n GLY 8 N 0.61 3.76 0.30 0.27 0.00 -0.20 -4.65 105.19 105.28 1vkc n GLY 8 Ca 0.05 -0.80 0.03 0.00 0.00 0.00 0.00 46.02 45.31 1vkc n GLY 8 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 1vkc h GLU 9 N 1.42 0.68 0.00 1.61 4.39 -1.92 -0.36 114.58 120.41 1vkc h GLU 9 Ca 0.00 -0.04 0.00 0.00 0.34 0.00 0.00 59.36 59.66 1vkc h GLU 9 Cb 1.11 -0.15 0.00 0.00 -0.10 0.00 0.00 28.75 29.61 1vkc h GLU 9 CO 0.11 0.45 0.00 0.39 -1.16 0.00 0.00 179.01 178.80 1vkc n GLU 10 N -4.80 0.17 -0.37 2.33 -0.58 -1.26 -3.08 120.64 113.03 1vkc n GLU 10 Ca 0.14 0.47 0.08 0.00 -0.42 0.00 0.00 57.16 57.42 1vkc n GLU 10 Cb 0.31 -1.87 0.24 0.00 -0.57 0.00 0.00 31.44 29.56 1vkc n GLU 10 CO 0.00 0.00 0.00 0.66 -0.48 0.00 0.00 177.13 177.31 1vkc n TYR 11 N -2.19 0.88 -0.30 -0.32 4.01 -0.15 -4.72 117.16 114.37 1vkc n TYR 11 Ca 0.01 -0.65 -0.02 0.00 -0.16 0.00 0.00 57.90 57.08 1vkc n TYR 11 Cb 0.18 -0.17 0.10 0.00 -0.31 0.00 0.00 39.34 39.13 1vkc n TYR 11 CO 0.00 0.00 0.00 0.82 -0.46 0.00 0.00 176.86 177.22 1vkc h ILE 12 N 2.49 1.14 -0.55 -0.72 2.04 -1.52 -0.08 117.51 120.31 1vkc h ILE 12 Ca 0.00 -0.35 -0.01 0.00 1.00 0.00 0.00 64.86 65.50 1vkc h ILE 12 Cb 1.15 0.02 -0.03 0.00 -0.74 0.00 0.00 36.82 37.22 1vkc h ILE 12 CO 0.13 0.19 0.32 -0.33 0.00 0.00 0.00 178.15 178.46 1vkc h GLU 13 N 1.03 0.76 -0.42 2.37 5.08 -1.88 0.12 114.58 121.63 1vkc h GLU 13 Ca 0.32 -0.08 -0.12 0.00 -1.00 0.00 0.00 59.36 58.49 1vkc h GLU 13 Cb -0.01 -0.16 -0.01 0.00 0.50 0.00 0.00 28.75 29.07 1vkc h GLU 13 CO -0.11 0.56 -0.20 0.93 -1.00 0.00 0.00 179.01 179.19 1vkc h GLU 14 N 0.74 0.84 -0.01 2.33 5.08 -1.74 -2.00 114.58 119.81 1vkc h GLU 14 Ca 0.20 -0.33 0.00 0.00 -1.00 0.00 0.00 59.36 58.22 1vkc h GLU 14 Cb 0.01 -0.04 -0.00 0.00 0.50 0.00 0.00 28.75 29.21 1vkc h GLU 14 CO -0.04 0.97 0.01 0.82 -1.00 0.00 0.00 179.01 179.77 1vkc h ILE 15 N 0.73 1.02 -0.60 3.13 2.04 -0.69 -1.62 117.51 121.52 1vkc h ILE 15 Ca 0.10 -0.05 0.09 0.00 1.00 0.00 0.00 64.86 66.01 1vkc h ILE 15 Cb 0.73 1.02 -0.07 0.00 -0.74 0.00 0.00 36.82 37.76 1vkc h ILE 15 CO 0.06 0.01 0.22 0.50 0.00 0.00 0.00 178.15 178.94 1vkc h LYS 16 N 0.00 0.39 -0.28 2.37 3.64 -0.56 -0.21 116.57 121.91 1vkc h LYS 16 Ca 0.01 -0.02 -0.15 0.00 -1.27 0.00 0.00 60.65 59.22 1vkc h LYS 16 Cb 0.01 -0.09 -0.01 0.00 -0.41 0.00 0.00 32.23 31.74 1vkc h LYS 16 CO -0.00 0.25 -0.42 0.87 -2.27 0.00 0.00 179.45 177.88 1vkc h LYS 17 N 0.40 0.70 -0.38 1.90 1.57 -1.19 -0.28 116.57 119.27 1vkc h LYS 17 Ca 0.30 -0.37 -0.08 0.00 -1.87 0.00 0.00 60.65 58.63 1vkc h LYS 17 Cb 0.37 0.01 -0.01 0.00 0.08 0.00 0.00 32.23 32.68 1vkc h LYS 17 CO -0.30 0.99 -0.07 1.25 -0.57 0.00 0.00 179.45 180.75 1vkc h LEU 18 N 0.57 0.72 -0.96 2.94 5.85 -0.94 -1.58 115.31 121.90 1vkc h LEU 18 Ca 0.04 -0.35 -0.02 0.00 0.84 0.00 0.00 57.88 58.39 1vkc h LEU 18 Cb 0.96 -0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.76 1vkc h LEU 18 CO 0.09 0.90 0.41 -0.78 -0.34 0.00 0.00 178.44 178.71 1vkc h ASP 19 N 0.53 1.03 -0.43 1.25 3.58 -0.92 0.92 116.42 122.37 1vkc h ASP 19 Ca 0.10 -0.11 0.03 0.00 0.42 0.00 0.00 57.03 57.47 1vkc h ASP 19 Cb 0.57 -0.26 -0.03 0.00 1.72 0.00 0.00 39.33 41.32 1vkc h ASP 19 CO 0.03 0.85 0.24 -0.09 -2.88 0.00 0.00 179.24 177.39 1vkc h ARG 20 N 1.14 0.46 0.04 0.28 2.43 -0.86 0.40 114.38 118.27 1vkc h ARG 20 Ca 0.28 -0.03 -0.00 0.00 -0.81 0.00 0.00 59.98 59.42 1vkc h ARG 20 Cb 0.08 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 29.53 1vkc h ARG 20 CO -0.04 0.31 -0.02 1.49 -1.51 0.00 0.00 179.97 180.20 1vkc h GLU 21 N 0.48 -0.05 0.11 0.20 4.57 -0.84 -3.11 114.58 115.94 1vkc h GLU 21 Ca 0.18 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.36 1vkc h GLU 21 Cb 0.05 0.01 0.00 0.00 -0.16 0.00 0.00 28.75 28.65 1vkc h GLU 21 CO -0.10 0.22 -0.05 0.82 -1.18 0.00 0.00 179.01 178.71 1vkc h ILE 22 N -0.32 0.95 0.00 2.32 2.04 -0.77 -3.21 117.51 118.51 1vkc h ILE 22 Ca -0.01 -0.22 -0.01 0.00 1.00 0.00 0.00 64.86 65.62 1vkc h ILE 22 Cb 0.29 1.09 -0.00 0.00 -0.74 0.00 0.00 36.82 37.46 1vkc h ILE 22 CO 0.01 0.05 -0.05 0.28 0.00 0.00 0.00 178.15 178.44 1vkc h SER 23 N -0.25 0.00 0.18 1.72 0.02 -0.97 -2.82 113.55 111.42 1vkc h SER 23 Ca -0.02 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.92 1vkc h SER 23 Cb 0.20 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 62.74 1vkc h SER 23 CO 0.03 0.05 -0.09 0.22 -1.14 0.00 0.00 176.83 175.90 1vkc h TYR 24 N 0.00 0.00 0.00 3.45 3.20 -1.54 -2.03 116.97 120.04 1vkc h TYR 24 Ca -0.00 0.00 -0.03 0.00 3.14 0.00 0.00 58.73 61.84 1vkc h TYR 24 Cb 0.12 0.00 -0.00 0.00 1.54 0.00 0.00 36.73 38.39 1vkc h TYR 24 CO 0.00 0.09 -0.15 0.66 -1.64 0.00 0.00 178.16 177.13 1vkc h SER 25 N 0.00 0.00 0.05 -2.11 4.64 -1.69 -3.03 113.55 111.41 1vkc h SER 25 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1vkc h SER 25 Cb 0.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.29 1vkc h SER 25 CO 0.01 0.15 -0.17 0.49 -0.87 0.00 0.00 176.83 176.43 1vkc n PHE 26 N -4.12 0.00 -2.11 4.77 3.72 -0.76 -4.90 117.46 114.05 1vkc n PHE 26 Ca -0.02 0.00 -0.42 0.00 -0.05 0.00 0.00 57.45 56.95 1vkc n PHE 26 Cb 0.22 -0.03 -0.03 0.00 -0.94 0.00 0.00 39.48 38.70 1vkc n PHE 26 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 176.76 176.79 1vkc s VAL 27 N -2.24 3.64 -2.61 -4.37 1.01 -1.15 -4.90 120.40 109.78 1vkc s VAL 27 Ca 0.28 0.89 0.23 0.00 0.00 0.00 0.00 61.98 63.38 1vkc s VAL 27 Cb 0.20 -3.58 0.29 0.00 0.00 0.00 0.00 36.38 33.29 1vkc s VAL 27 CO 0.43 -0.05 1.30 0.54 0.00 0.00 0.00 175.10 177.32 1vkc n ARG 28 N 6.38 2.31 -4.44 2.72 3.00 -1.26 -4.95 116.66 120.41 1vkc n ARG 28 Ca 0.15 -2.05 -0.32 0.00 -0.01 0.00 0.00 57.85 55.62 1vkc n ARG 28 Cb 0.43 -1.47 -0.10 0.00 0.00 0.00 0.00 32.46 31.32 1vkc n ARG 28 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 1vkc s PHE 29 N -1.67 2.84 -1.15 -1.55 0.08 -1.26 -5.03 117.98 110.23 1vkc s PHE 29 Ca 0.32 -0.08 -0.19 0.00 0.12 0.00 0.00 56.93 57.10 1vkc s PHE 29 Cb 0.20 -1.57 -0.04 0.00 -0.57 0.00 0.00 43.02 41.04 1vkc s PHE 29 CO 0.29 0.37 1.98 -0.35 -0.10 0.00 0.00 175.22 177.41 1vkc n PRO 30 N 1.41 2.24 -4.12 0.24 -0.04 -1.26 -4.91 135.00 128.56 1vkc n PRO 30 Ca -0.15 -2.47 -0.27 0.00 -0.04 0.00 0.00 63.50 60.57 1vkc n PRO 30 Cb 0.52 -3.30 -0.07 0.00 -0.04 0.00 0.00 33.50 30.62 1vkc n PRO 30 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 1vkc s ILE 31 N 5.51 4.19 0.66 0.52 -4.36 -1.26 -5.12 121.20 121.35 1vkc s ILE 31 Ca 0.56 -1.13 -0.14 0.00 -0.26 0.00 0.00 60.65 59.68 1vkc s ILE 31 Cb 0.09 -3.10 0.00 0.00 1.25 0.00 0.00 42.46 40.71 1vkc s ILE 31 CO 0.06 -0.04 1.09 -0.94 0.24 0.00 0.00 174.94 175.34 1vkc s SER 32 N -2.84 5.20 0.28 4.36 1.04 -1.26 -4.86 113.70 115.61 1vkc s SER 32 Ca 0.29 1.90 -0.01 0.00 0.48 0.00 0.00 55.95 58.60 1vkc s SER 32 Cb -0.10 -2.54 0.40 0.00 0.10 0.00 0.00 66.02 63.88 1vkc s SER 32 CO 0.21 -1.57 1.83 0.22 0.98 0.00 0.00 173.24 174.92 1vkc h TYR 33 N -0.11 0.86 -0.64 5.02 3.20 -1.99 0.08 116.97 123.38 1vkc h TYR 33 Ca -0.46 -0.07 -0.01 0.00 3.14 0.00 0.00 58.73 61.33 1vkc h TYR 33 Cb 1.23 -0.25 -0.03 0.00 1.54 0.00 0.00 36.73 39.22 1vkc h TYR 33 CO 0.57 0.71 0.37 1.49 -1.64 0.00 0.00 178.16 179.66 1vkc h GLU 34 N 0.81 0.88 -0.14 1.82 4.57 -1.99 0.64 114.58 121.18 1vkc h GLU 34 Ca 0.18 -0.09 0.02 0.00 -1.18 0.00 0.00 59.36 58.29 1vkc h GLU 34 Cb 0.28 -0.18 -0.02 0.00 -0.16 0.00 0.00 28.75 28.67 1vkc h GLU 34 CO -0.00 0.65 0.01 0.93 -1.18 0.00 0.00 179.01 179.42 1vkc h GLU 35 N 0.87 0.06 -0.00 1.92 5.08 -1.82 -2.45 114.58 118.24 1vkc h GLU 35 Ca 0.23 -0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.61 1vkc h GLU 35 Cb 0.01 -0.01 -0.03 0.00 0.50 0.00 0.00 28.75 29.22 1vkc h GLU 35 CO -0.04 0.04 -0.17 -0.92 -1.00 0.00 0.00 179.01 176.92 1vkc h TYR 36 N 0.06 -0.44 -0.64 4.33 5.03 -0.56 -1.97 116.97 122.77 1vkc h TYR 36 Ca 0.06 0.01 0.12 0.00 2.58 0.00 0.00 58.73 61.51 1vkc h TYR 36 Cb 0.07 0.20 -0.09 0.00 1.55 0.00 0.00 36.73 38.46 1vkc h TYR 36 CO -0.14 -0.25 0.18 1.49 -1.32 0.00 0.00 178.16 178.12 1vkc h GLU 37 N -0.28 0.30 -0.39 1.82 4.81 -0.83 0.20 114.58 120.22 1vkc h GLU 37 Ca 0.05 -0.02 -0.09 0.00 -0.13 0.00 0.00 59.36 59.18 1vkc h GLU 37 Cb 0.35 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 29.65 1vkc h GLU 37 CO -0.16 0.20 -0.11 0.93 -0.73 0.00 0.00 179.01 179.14 1vkc h GLU 38 N 0.31 0.76 -0.41 1.92 5.08 -1.12 -1.44 114.58 119.68 1vkc h GLU 38 Ca 0.34 -0.30 -0.12 0.00 -1.00 0.00 0.00 59.36 58.29 1vkc h GLU 38 Cb 0.51 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.71 1vkc h GLU 38 CO -0.40 0.90 -0.20 0.00 -1.00 0.00 0.00 179.01 178.32 1vkc h ARG 39 N 0.56 0.85 -0.73 2.33 3.08 -1.02 -0.94 114.38 118.51 1vkc h ARG 39 Ca 0.10 -0.37 0.05 0.00 0.07 0.00 0.00 59.98 59.82 1vkc h ARG 39 Cb 0.63 -0.02 -0.05 0.00 0.08 0.00 0.00 29.97 30.60 1vkc h ARG 39 CO 0.04 1.01 0.44 1.25 -1.07 0.00 0.00 179.97 181.64 1vkc h HIS 40 N 0.67 0.81 -0.09 3.04 2.76 -0.56 -0.10 115.15 121.67 1vkc h HIS 40 Ca 0.09 0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.28 1vkc h HIS 40 Cb 0.75 -0.26 -0.00 0.00 1.55 0.00 0.00 27.41 29.45 1vkc h HIS 40 CO 0.06 0.42 0.02 1.49 -1.30 0.00 0.00 177.93 178.61 1vkc h GLU 41 N 0.82 0.15 -0.02 5.26 4.57 -1.07 -1.45 114.58 122.83 1vkc h GLU 41 Ca 0.31 -0.04 0.03 0.00 -1.18 0.00 0.00 59.36 58.49 1vkc h GLU 41 Cb 0.13 -0.02 -0.05 0.00 -0.16 0.00 0.00 28.75 28.65 1vkc h GLU 41 CO -0.16 0.35 -0.30 0.93 -1.18 0.00 0.00 179.01 178.66 1vkc h GLU 42 N -0.08 -0.42 -0.53 1.92 3.07 -1.00 -1.67 114.58 115.87 1vkc h GLU 42 Ca 0.03 0.03 -0.00 0.00 -0.50 0.00 0.00 59.36 58.91 1vkc h GLU 42 Cb 0.28 0.10 -0.03 0.00 -0.84 0.00 0.00 28.75 28.26 1vkc h GLU 42 CO 0.00 -0.28 0.31 1.25 -1.40 0.00 0.00 179.01 178.89 1vkc h LEU 43 N -0.44 0.64 -0.45 1.33 5.85 -1.02 -1.25 115.31 119.97 1vkc h LEU 43 Ca 0.07 -0.07 0.04 0.00 0.84 0.00 0.00 57.88 58.76 1vkc h LEU 43 Cb 0.54 -0.16 -0.04 0.00 0.37 0.00 0.00 40.66 41.37 1vkc h LEU 43 CO -0.27 0.52 0.23 0.15 -0.34 0.00 0.00 178.44 178.72 1vkc h PHE 44 N 0.70 0.42 -0.56 1.25 3.57 -1.04 -1.44 116.94 119.84 1vkc h PHE 44 Ca 0.19 0.02 -0.03 0.00 3.53 0.00 0.00 57.97 61.67 1vkc h PHE 44 Cb 0.00 -0.12 -0.02 0.00 2.79 0.00 0.00 35.95 38.60 1vkc h PHE 44 CO -0.02 0.21 0.22 0.93 -2.23 0.00 0.00 178.31 177.42 1vkc h GLU 45 N 0.45 0.84 -0.26 1.11 5.08 -1.05 -1.64 114.58 119.12 1vkc h GLU 45 Ca 0.19 -0.16 -0.12 0.00 -1.00 0.00 0.00 59.36 58.28 1vkc h GLU 45 Cb 0.09 -0.13 -0.01 0.00 0.50 0.00 0.00 28.75 29.20 1vkc h GLU 45 CO -0.13 0.73 -0.33 0.66 -1.00 0.00 0.00 179.01 178.94 1vkc h SER 46 N 0.77 0.58 -0.37 1.42 4.64 -0.81 -0.81 113.55 118.96 1vkc h SER 46 Ca 0.19 -0.23 -0.13 0.00 -0.47 0.00 0.00 61.79 61.14 1vkc h SER 46 Cb 0.21 -0.16 -0.01 0.00 -0.31 0.00 0.00 62.40 62.13 1vkc h SER 46 CO -0.01 0.87 -0.29 -0.07 -0.87 0.00 0.00 176.83 176.46 1vkc h LEU 47 N 0.48 0.90 -1.59 5.97 3.38 -1.23 -3.02 115.31 120.19 1vkc h LEU 47 Ca 0.05 -0.44 -0.01 0.00 0.09 0.00 0.00 57.88 57.57 1vkc h LEU 47 Cb 0.81 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 41.30 1vkc h LEU 47 CO 0.07 1.15 -0.07 0.25 0.09 0.00 0.00 178.44 179.93 1vkc h LEU 48 N 0.65 0.00 -0.11 1.67 5.85 -1.04 -3.08 115.31 119.26 1vkc h LEU 48 Ca 0.07 0.00 -0.22 0.00 0.84 0.00 0.00 57.88 58.57 1vkc h LEU 48 Cb 0.87 0.00 -0.01 0.00 0.37 0.00 0.00 40.66 41.89 1vkc h LEU 48 CO 0.08 0.07 -1.01 0.77 -0.34 0.00 0.00 178.44 178.01 1vkc h SER 49 N 0.00 0.29 -3.68 1.25 4.64 -1.02 -3.45 113.55 111.59 1vkc h SER 49 Ca -0.00 -0.27 -0.63 0.00 -0.47 0.00 0.00 61.79 60.42 1vkc h SER 49 Cb 0.49 -0.09 -0.16 0.00 -0.31 0.00 0.00 62.40 62.33 1vkc h SER 49 CO 0.01 1.13 -0.52 -1.10 -0.87 0.00 0.00 176.83 175.48 1vkc s GLN 50 N -2.98 4.00 0.10 4.77 1.11 -1.16 -5.02 119.66 120.48 1vkc s GLN 50 Ca -0.03 -0.31 0.00 0.00 0.01 0.00 0.00 55.36 55.04 1vkc s GLN 50 Cb 0.09 -3.55 0.00 0.00 -1.01 0.00 0.00 33.01 28.54 1vkc s GLN 50 CO 0.85 -0.03 0.00 0.41 0.01 0.00 0.00 175.29 176.53 1vkc n GLY 51 N 4.55 -2.70 3.44 3.09 0.00 -1.26 -4.88 105.19 107.42 1vkc n GLY 51 Ca -0.15 -1.99 -0.42 0.00 0.00 0.00 0.00 46.02 43.46 1vkc n GLY 51 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 1vkc s GLU 52 N -0.41 2.96 0.04 1.61 2.12 -1.25 -5.02 118.70 118.74 1vkc s GLU 52 Ca 0.00 -1.02 0.01 0.00 0.36 0.00 0.00 54.97 54.33 1vkc s GLU 52 Cb 0.00 -3.89 -0.04 0.00 0.26 0.00 0.00 34.13 30.46 1vkc s GLU 52 CO 0.00 -0.72 0.10 -1.01 -0.54 0.00 0.00 175.26 173.09 1vkc s HIS 53 N 1.64 3.28 -0.01 5.30 3.76 -1.26 -1.39 115.29 126.60 1vkc s HIS 53 Ca 0.04 0.15 -0.00 0.00 -0.15 0.00 0.00 55.06 55.10 1vkc s HIS 53 Cb -0.19 -1.69 0.02 0.00 1.11 0.00 0.00 32.58 31.83 1vkc s HIS 53 CO 0.09 0.54 0.02 0.21 -0.85 0.00 0.00 174.74 174.76 1vkc s LYS 54 N -2.16 -0.02 -0.06 1.40 2.47 0.69 -5.00 119.74 117.06 1vkc s LYS 54 Ca 0.28 0.13 0.05 0.00 -1.56 0.00 0.00 55.97 54.86 1vkc s LYS 54 Cb -0.12 -0.16 -0.02 0.00 -1.46 0.00 0.00 37.83 36.07 1vkc s LYS 54 CO 0.20 -0.11 -0.19 -0.06 0.16 0.00 0.00 175.35 175.34 1vkc s PHE 55 N 0.71 2.57 0.01 4.03 0.08 -1.26 -0.18 117.98 123.94 1vkc s PHE 55 Ca -0.06 -0.45 0.06 0.00 0.12 0.00 0.00 56.93 56.60 1vkc s PHE 55 Cb -0.09 -1.63 -0.03 0.00 -0.57 0.00 0.00 43.02 40.71 1vkc s PHE 55 CO -0.02 -0.03 -0.16 -0.06 -0.10 0.00 0.00 175.22 174.85 1vkc s PHE 56 N -0.38 2.63 0.11 0.36 0.08 -0.78 -1.03 117.98 118.97 1vkc s PHE 56 Ca 0.03 -0.21 0.09 0.00 0.12 0.00 0.00 56.93 56.96 1vkc s PHE 56 Cb -0.12 -1.53 -0.04 0.00 -0.57 0.00 0.00 43.02 40.76 1vkc s PHE 56 CO 0.02 0.24 -0.23 0.14 -0.10 0.00 0.00 175.22 175.29 1vkc s VAL 57 N -0.87 1.87 -0.24 -0.44 -7.23 -0.23 -1.31 120.40 111.96 1vkc s VAL 57 Ca 0.14 -1.60 -0.10 0.00 -1.81 0.00 0.00 61.98 58.60 1vkc s VAL 57 Cb -0.11 -1.69 -0.05 0.00 0.56 0.00 0.00 36.38 35.10 1vkc s VAL 57 CO 0.04 -0.01 0.15 0.00 -0.31 0.00 0.00 175.10 174.97 1vkc s ALA 58 N -1.13 3.58 -0.08 1.32 0.00 -0.02 -1.77 121.76 123.67 1vkc s ALA 58 Ca 0.09 -0.89 0.04 0.00 0.00 0.00 0.00 51.96 51.20 1vkc s ALA 58 Cb -0.10 -2.29 -0.00 0.00 0.00 0.00 0.00 23.12 20.73 1vkc s ALA 58 CO 0.05 -0.19 -0.21 -0.51 0.00 0.00 0.00 175.76 174.90 1vkc s LEU 59 N 1.04 1.98 0.00 0.00 1.43 0.37 -0.10 118.68 123.40 1vkc s LEU 59 Ca 0.07 -0.47 -0.14 0.00 -1.03 0.00 0.00 54.13 52.56 1vkc s LEU 59 Cb -0.14 -1.23 0.19 0.00 0.03 0.00 0.00 46.19 45.05 1vkc s LEU 59 CO 0.04 0.15 1.02 -0.46 0.23 0.00 0.00 176.35 177.33 1vkc n ASN 60 N 3.41 -0.36 0.28 2.29 0.23 -0.47 -1.31 115.26 119.32 1vkc n ASN 60 Ca -0.19 -1.30 0.12 0.00 -0.53 0.00 0.00 54.58 52.67 1vkc n ASN 60 Cb 0.53 -0.81 0.78 0.00 -2.08 0.00 0.00 39.78 38.20 1vkc n ASN 60 CO 0.00 0.00 0.00 1.05 -0.93 0.00 0.00 177.26 177.38 1vkc h GLU 61 N 0.00 0.00 -0.54 -3.83 -0.00 -1.90 0.20 114.58 108.51 1vkc h GLU 61 Ca -0.34 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.02 1vkc h GLU 61 Cb 0.95 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.70 1vkc h GLU 61 CO 0.23 0.03 0.00 2.89 -0.00 0.00 0.00 179.01 182.16 1vkc n ARG 62 N -4.08 2.25 -2.98 1.06 -4.01 -1.26 -4.90 116.66 102.73 1vkc n ARG 62 Ca -0.03 -1.35 -0.21 0.00 -1.04 0.00 0.00 57.85 55.22 1vkc n ARG 62 Cb 0.11 -1.52 0.02 0.00 -3.04 0.00 0.00 32.46 28.03 1vkc n ARG 62 CO 0.00 0.00 0.00 0.43 -3.04 0.00 0.00 177.63 175.02 1vkc n SER 63 N 0.42 -5.25 -4.82 2.89 7.64 0.70 -4.99 113.62 110.22 1vkc n SER 63 Ca 0.12 -0.23 -0.37 0.00 1.01 0.00 0.00 58.87 59.40 1vkc n SER 63 Cb 0.47 -4.29 -0.06 0.00 -1.01 0.00 0.00 64.21 59.32 1vkc n SER 63 CO 0.00 0.00 0.00 -1.61 -3.01 0.00 0.00 175.04 170.42 1vkc s GLU 64 N -5.64 4.20 -0.22 1.43 2.02 -1.25 -4.80 118.70 114.43 1vkc s GLU 64 Ca 0.26 0.76 -0.29 0.00 0.02 0.00 0.00 54.97 55.72 1vkc s GLU 64 Cb -0.13 -3.03 -0.02 0.00 0.10 0.00 0.00 34.13 31.05 1vkc s GLU 64 CO 0.33 0.50 1.58 -1.17 0.02 0.00 0.00 175.26 176.52 1vkc s LEU 65 N -1.66 3.92 0.01 1.80 2.96 -1.26 -1.37 118.68 123.07 1vkc s LEU 65 Ca 0.37 1.61 0.18 0.00 -0.22 0.00 0.00 54.13 56.07 1vkc s LEU 65 Cb -0.18 -3.53 -0.18 0.00 0.50 0.00 0.00 46.19 42.80 1vkc s LEU 65 CO 0.20 -1.21 0.65 0.18 -1.32 0.00 0.00 176.35 174.85 1vkc n LEU 66 N 8.27 0.58 0.00 -0.68 4.77 0.86 -4.86 117.00 125.94 1vkc n LEU 66 Ca 0.18 0.26 0.00 0.00 -0.03 0.00 0.00 56.01 56.42 1vkc n LEU 66 Cb 0.45 0.13 0.00 0.00 -2.33 0.00 0.00 43.42 41.68 1vkc n LEU 66 CO 0.64 0.17 0.00 0.61 -1.33 0.00 0.00 177.39 177.49 1vkc n GLY 67 N 1.43 0.57 3.42 -0.72 0.00 -1.20 -0.53 105.19 108.16 1vkc n GLY 67 Ca -0.13 -0.98 -0.10 0.00 0.00 0.00 0.00 46.02 44.82 1vkc n GLY 67 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 1vkc s HIS 68 N -2.00 0.01 -0.02 1.61 -3.43 -0.09 -0.84 115.29 110.53 1vkc s HIS 68 Ca 0.00 -0.36 0.04 0.00 -0.80 0.00 0.00 55.06 53.95 1vkc s HIS 68 Cb 0.00 0.23 -0.01 0.00 -1.43 0.00 0.00 32.58 31.37 1vkc s HIS 68 CO 0.00 -0.80 -0.14 0.54 -2.00 0.00 0.00 174.74 172.33 1vkc s VAL 69 N -3.88 1.16 -0.23 -5.38 0.11 -0.42 -1.68 120.40 110.07 1vkc s VAL 69 Ca 0.10 -0.61 -0.03 0.00 -2.93 0.00 0.00 61.98 58.51 1vkc s VAL 69 Cb 0.01 -0.98 0.01 0.00 -1.53 0.00 0.00 36.38 33.89 1vkc s VAL 69 CO -0.04 0.33 -0.06 0.86 -3.33 0.00 0.00 175.10 172.86 1vkc s TRP 70 N -0.21 3.00 -0.06 1.54 -0.00 -0.16 -1.86 118.94 121.19 1vkc s TRP 70 Ca 0.03 -1.29 0.03 0.00 -0.00 0.00 0.00 56.10 54.86 1vkc s TRP 70 Cb -0.07 -2.08 -0.03 0.00 -0.00 0.00 0.00 33.47 31.30 1vkc s TRP 70 CO 0.00 -0.66 -0.12 0.42 -0.00 0.00 0.00 176.95 176.59 1vkc s ILE 71 N 1.39 3.22 -0.13 5.86 1.01 0.74 -1.34 121.20 131.95 1vkc s ILE 71 Ca 0.03 -0.66 0.01 0.00 0.00 0.00 0.00 60.65 60.03 1vkc s ILE 71 Cb -0.15 -2.28 0.02 0.00 0.01 0.00 0.00 42.46 40.05 1vkc s ILE 71 CO -0.04 0.59 -0.13 0.00 0.00 0.00 0.00 174.94 175.35 1vkc s ILE 73 N 1.35 4.83 0.03 0.00 -1.09 -0.49 0.69 121.20 126.52 1vkc s ILE 73 Ca 0.01 1.74 -0.00 0.00 -2.23 0.00 0.00 60.65 60.16 1vkc s ILE 73 Cb -0.13 -4.18 0.00 0.00 -1.58 0.00 0.00 42.46 36.56 1vkc s ILE 73 CO -0.07 -0.02 0.04 1.07 -1.23 0.00 0.00 174.94 174.73 1vkc n THR 74 N 4.87 0.00 -4.20 2.92 5.66 -0.27 -3.97 114.28 119.29 1vkc n THR 74 Ca 0.06 -0.12 -0.34 0.00 -3.05 0.00 0.00 64.05 60.61 1vkc n THR 74 Cb 0.48 0.08 -0.08 0.00 -1.55 0.00 0.00 70.33 69.26 1vkc n THR 74 CO 0.00 0.00 0.00 -0.76 -3.05 0.00 0.00 175.07 171.26 1vkc s LEU 75 N 0.00 3.74 0.10 1.09 1.43 -1.26 -0.32 118.68 123.46 1vkc s LEU 75 Ca 0.02 0.12 -0.30 0.00 -1.03 0.00 0.00 54.13 52.94 1vkc s LEU 75 Cb -0.00 -2.08 -0.06 0.00 0.03 0.00 0.00 46.19 44.08 1vkc s LEU 75 CO 0.01 0.31 1.20 -0.62 0.23 0.00 0.00 176.35 177.48 1vkc s ASP 76 N -1.43 7.08 0.00 2.29 -1.08 -0.28 -4.89 116.67 118.36 1vkc s ASP 76 Ca 0.19 2.08 0.21 0.00 -0.52 0.00 0.00 52.55 54.51 1vkc s ASP 76 Cb -0.12 -2.59 0.90 0.00 -1.46 0.00 0.00 42.92 39.66 1vkc s ASP 76 CO 0.09 -0.44 1.68 0.35 0.52 0.00 0.00 175.17 177.37 1vkc n THR 77 N 3.51 0.54 -0.06 1.71 -2.24 -1.26 -1.16 114.28 115.32 1vkc n THR 77 Ca 0.08 0.14 -0.10 0.00 -2.27 0.00 0.00 64.05 61.89 1vkc n THR 77 Cb 0.46 -0.77 -0.05 0.00 -2.10 0.00 0.00 70.33 67.87 1vkc n THR 77 CO 0.00 0.00 0.00 0.52 -0.57 0.00 0.00 175.07 175.02 1vkc n VAL 78 N -1.50 0.67 0.72 2.28 0.31 -1.26 -4.79 118.33 114.75 1vkc n VAL 78 Ca 0.05 -0.22 0.10 0.00 -0.01 0.00 0.00 64.34 64.26 1vkc n VAL 78 Cb 0.25 -1.18 -0.11 0.00 -0.91 0.00 0.00 33.84 31.89 1vkc n VAL 78 CO 0.00 0.00 0.00 0.47 -1.32 0.00 0.00 176.83 175.98 1vkc n ASP 79 N -3.09 0.71 -3.83 4.52 10.43 -1.24 -5.01 116.55 119.04 1vkc n ASP 79 Ca -0.22 -0.67 -0.27 0.00 2.57 0.00 0.00 54.79 56.20 1vkc n ASP 79 Cb 0.70 1.20 0.03 0.00 1.84 0.00 0.00 41.12 44.89 1vkc n ASP 79 CO 0.00 0.00 0.00 -1.22 -1.07 0.00 0.00 177.20 174.91 1vkc n TYR 80 N -1.72 -2.24 -4.43 1.24 4.02 -0.31 -4.95 117.16 108.76 1vkc n TYR 80 Ca 0.02 0.90 -0.23 0.00 -0.01 0.00 0.00 57.90 58.57 1vkc n TYR 80 Cb 0.40 -4.19 -0.10 0.00 -0.02 0.00 0.00 39.34 35.43 1vkc n TYR 80 CO 0.00 0.00 0.00 0.14 -1.01 0.00 0.00 176.86 175.99 1vkc s VAL 81 N -3.41 2.30 0.29 -0.72 -7.23 -1.26 -4.84 120.40 105.54 1vkc s VAL 81 Ca 0.47 -2.29 -0.29 0.00 -1.81 0.00 0.00 61.98 58.05 1vkc s VAL 81 Cb -0.23 -2.20 -0.10 0.00 0.56 0.00 0.00 36.38 34.40 1vkc s VAL 81 CO 0.82 -0.38 1.45 -0.75 -0.31 0.00 0.00 175.10 175.93 1vkc s LYS 82 N -3.35 4.23 0.12 4.82 2.20 -1.26 -1.13 119.74 125.37 1vkc s LYS 82 Ca 0.26 2.38 0.01 0.00 -0.36 0.00 0.00 55.97 58.26 1vkc s LYS 82 Cb -0.05 -3.07 -0.04 0.00 -1.51 0.00 0.00 37.83 33.16 1vkc s LYS 82 CO 0.12 -0.44 -0.00 0.96 -0.36 0.00 0.00 175.35 175.63 1vkc s ILE 83 N -0.36 0.46 -0.24 5.43 -4.36 0.57 -0.92 121.20 121.78 1vkc s ILE 83 Ca 0.57 -1.92 -0.06 0.00 -0.26 0.00 0.00 60.65 58.98 1vkc s ILE 83 Cb -0.43 -1.90 -0.02 0.00 1.25 0.00 0.00 42.46 41.35 1vkc s ILE 83 CO 0.49 -0.65 0.04 0.00 0.24 0.00 0.00 174.94 175.06 1vkc s ALA 84 N -3.79 3.08 -0.19 2.27 0.00 -0.24 -1.12 121.76 121.76 1vkc s ALA 84 Ca 0.18 -1.12 -0.12 0.00 0.00 0.00 0.00 51.96 50.91 1vkc s ALA 84 Cb 0.07 -1.97 -0.05 0.00 0.00 0.00 0.00 23.12 21.17 1vkc s ALA 84 CO -0.01 -0.43 0.21 -0.47 0.00 0.00 0.00 175.76 175.06 1vkc s TYR 85 N 1.51 3.41 -0.44 0.00 6.14 0.22 -0.90 117.35 127.29 1vkc s TYR 85 Ca 0.06 0.43 -0.17 0.00 0.64 0.00 0.00 57.07 58.03 1vkc s TYR 85 Cb -0.15 -2.26 0.03 0.00 0.42 0.00 0.00 41.96 40.00 1vkc s TYR 85 CO 0.02 0.22 0.47 0.42 0.64 0.00 0.00 175.55 177.32 1vkc s ILE 86 N 0.55 5.07 0.16 3.14 -1.09 -0.42 0.10 121.20 128.71 1vkc s ILE 86 Ca 0.12 -0.46 -0.08 0.00 -2.23 0.00 0.00 60.65 58.00 1vkc s ILE 86 Cb -0.12 -4.10 -0.05 0.00 -1.58 0.00 0.00 42.46 36.61 1vkc s ILE 86 CO 0.02 -0.51 1.49 1.88 -1.23 0.00 0.00 174.94 176.58 1vkc h TYR 87 N 8.78 0.98 -2.34 3.97 0.99 -1.54 -3.41 116.97 124.41 1vkc h TYR 87 Ca -0.27 -0.31 -0.08 0.00 2.00 0.00 0.00 58.73 60.07 1vkc h TYR 87 Cb 1.11 -0.20 -0.21 0.00 1.00 0.00 0.00 36.73 38.42 1vkc h TYR 87 CO 0.65 1.10 -0.01 0.34 -0.00 0.00 0.00 178.16 180.24 1vkc s ASP 88 N -6.88 -0.57 -0.06 3.88 2.15 -1.23 -4.98 116.67 108.98 1vkc s ASP 88 Ca -0.10 0.94 -0.02 0.00 0.43 0.00 0.00 52.55 53.80 1vkc s ASP 88 Cb 0.11 0.94 0.04 0.00 -0.30 0.00 0.00 42.92 43.71 1vkc s ASP 88 CO 0.87 -0.32 0.10 -0.51 -0.17 0.00 0.00 175.17 175.13 1vkc s ILE 89 N -0.23 -0.15 -0.01 4.11 2.07 -1.26 -0.99 121.20 124.74 1vkc s ILE 89 Ca -0.04 0.36 0.00 0.00 -1.41 0.00 0.00 60.65 59.56 1vkc s ILE 89 Cb -0.03 -0.20 0.01 0.00 0.13 0.00 0.00 42.46 42.37 1vkc s ILE 89 CO 0.03 0.15 0.00 -1.61 -1.91 0.00 0.00 174.94 171.60 1vkc s GLU 90 N 1.99 0.11 -0.03 3.50 2.02 -0.68 -5.00 118.70 120.61 1vkc s GLU 90 Ca 0.01 0.04 0.05 0.00 0.02 0.00 0.00 54.97 55.09 1vkc s GLU 90 Cb -0.12 -0.22 -0.01 0.00 0.10 0.00 0.00 34.13 33.88 1vkc s GLU 90 CO -0.04 -0.05 -0.18 0.08 0.02 0.00 0.00 175.26 175.08 1vkc s VAL 91 N 0.46 1.49 0.51 2.63 1.01 -1.26 -0.92 120.40 124.33 1vkc s VAL 91 Ca -0.04 -0.78 -0.22 0.00 0.00 0.00 0.00 61.98 60.94 1vkc s VAL 91 Cb -0.06 -1.26 -0.06 0.00 0.00 0.00 0.00 36.38 35.00 1vkc s VAL 91 CO -0.01 0.43 1.25 0.68 0.00 0.00 0.00 175.10 177.45 1vkc s VAL 92 N -0.20 2.61 0.29 2.92 -7.23 0.31 -4.86 120.40 114.24 1vkc s VAL 92 Ca 0.01 0.44 0.02 0.00 -1.81 0.00 0.00 61.98 60.65 1vkc s VAL 92 Cb -0.10 -3.22 0.29 0.00 0.56 0.00 0.00 36.38 33.91 1vkc s VAL 92 CO 0.01 -0.02 1.84 0.07 -0.31 0.00 0.00 175.10 176.70 1vkc h LYS 93 N 1.63 0.94 -0.00 4.82 2.10 -1.99 -0.65 116.57 123.42 1vkc h LYS 93 Ca -0.50 -0.06 0.00 0.00 -2.00 0.00 0.00 60.65 58.09 1vkc h LYS 93 Cb 1.28 -0.21 0.00 0.00 -0.90 0.00 0.00 32.23 32.39 1vkc h LYS 93 CO 0.58 0.62 -0.05 -2.67 -2.00 0.00 0.00 179.45 175.94 1vkc n TRP 94 N -4.60 0.00 0.02 0.07 4.27 -1.26 -3.20 117.44 112.73 1vkc n TRP 94 Ca 0.18 0.00 0.08 0.00 -3.89 0.00 0.00 57.50 53.88 1vkc n TRP 94 Cb 0.36 -0.30 0.18 0.00 -1.36 0.00 0.00 31.31 30.19 1vkc n TRP 94 CO 0.00 0.00 0.00 0.00 -2.29 0.00 0.00 177.69 175.40 1vkc n ALA 95 N -1.27 2.33 -1.78 -1.67 0.00 -0.26 -4.99 120.51 112.87 1vkc n ALA 95 Ca 0.13 -1.05 -0.37 0.00 0.00 0.00 0.00 53.44 52.15 1vkc n ALA 95 Cb 0.27 -0.63 -0.03 0.00 0.00 0.00 0.00 19.45 19.05 1vkc n ALA 95 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.50 178.53 1vkc s ARG 96 N -1.12 4.16 0.00 0.00 0.52 -1.16 -3.80 118.95 117.55 1vkc s ARG 96 Ca 0.31 1.61 0.00 0.00 -0.52 0.00 0.00 55.73 57.12 1vkc s ARG 96 Cb 0.17 -2.61 0.00 0.00 0.52 0.00 0.00 34.95 33.03 1vkc s ARG 96 CO 0.23 -0.17 0.00 0.41 0.02 0.00 0.00 175.30 175.79 1vkc n GLY 97 N 0.47 0.71 0.41 -3.53 0.00 -1.26 -4.95 105.19 97.04 1vkc n GLY 97 Ca 0.05 -0.39 0.05 0.00 0.00 0.00 0.00 46.02 45.72 1vkc n GLY 97 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1vkc n LEU 98 N 0.00 2.71 -0.81 0.99 4.32 -1.25 -4.99 117.00 117.98 1vkc n LEU 98 Ca 0.00 -2.27 -0.11 0.00 -0.02 0.00 0.00 56.01 53.62 1vkc n LEU 98 Cb 0.00 -0.23 -0.05 0.00 -1.62 0.00 0.00 43.42 41.53 1vkc n LEU 98 CO 0.00 0.65 -0.10 0.61 -1.22 0.00 0.00 177.39 177.33 1vkc n GLY 99 N -0.17 1.18 0.17 -0.72 0.00 -1.26 -4.93 105.19 99.47 1vkc n GLY 99 Ca 0.10 -0.44 -0.13 0.00 0.00 0.00 0.00 46.02 45.54 1vkc n GLY 99 CO 0.00 0.00 0.00 -2.22 0.00 0.00 0.00 173.32 171.10 1vkc h ILE 100 N 0.00 1.32 -0.62 -0.61 2.04 -1.94 -0.62 117.51 117.09 1vkc h ILE 100 Ca -0.22 -1.38 0.03 0.00 1.00 0.00 0.00 64.86 64.30 1vkc h ILE 100 Cb 0.74 1.73 -0.04 0.00 -0.74 0.00 0.00 36.82 38.51 1vkc h ILE 100 CO 0.32 0.42 0.37 1.23 0.00 0.00 0.00 178.15 180.50 1vkc h GLY 101 N 0.21 0.88 1.00 5.37 0.00 -1.93 0.59 103.07 109.20 1vkc h GLY 101 Ca 0.03 -0.28 0.00 0.00 0.00 0.00 0.00 47.33 47.08 1vkc h GLY 101 CO 0.05 0.23 0.37 0.23 0.00 0.00 0.00 176.54 177.43 1vkc h SER 102 N 0.73 0.70 -0.41 0.19 0.87 -1.93 -1.75 113.55 111.95 1vkc h SER 102 Ca 0.25 -0.04 -0.12 0.00 -1.23 0.00 0.00 61.79 60.65 1vkc h SER 102 Cb 0.04 -0.18 -0.01 0.00 -0.44 0.00 0.00 62.40 61.80 1vkc h SER 102 CO -0.11 0.54 -0.20 0.00 -0.53 0.00 0.00 176.83 176.53 1vkc h ALA 103 N 1.20 0.79 -0.45 6.23 0.00 -0.58 -2.09 119.26 124.36 1vkc h ALA 103 Ca 0.22 -0.38 -0.02 0.00 0.00 0.00 0.00 54.91 54.73 1vkc h ALA 103 Cb -0.05 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 1vkc h ALA 103 CO -0.04 0.66 0.22 -0.07 0.00 0.00 0.00 179.25 180.01 1vkc h LEU 104 N 0.79 0.58 -0.73 0.00 3.38 -0.68 -1.43 115.31 117.22 1vkc h LEU 104 Ca 0.11 -0.12 -0.06 0.00 0.09 0.00 0.00 57.88 57.89 1vkc h LEU 104 Cb 0.75 -0.15 -0.03 0.00 0.09 0.00 0.00 40.66 41.32 1vkc h LEU 104 CO 0.06 0.54 0.21 0.25 0.09 0.00 0.00 178.44 179.59 1vkc h LEU 105 N 0.58 1.09 -0.72 1.67 5.85 -1.21 -1.07 115.31 121.50 1vkc h LEU 105 Ca 0.15 -0.22 0.01 0.00 0.84 0.00 0.00 57.88 58.66 1vkc h LEU 105 Cb 0.11 -0.28 -0.04 0.00 0.37 0.00 0.00 40.66 40.82 1vkc h LEU 105 CO -0.02 1.02 0.47 0.03 -0.34 0.00 0.00 178.44 179.60 1vkc h ARG 106 N 1.10 0.95 -0.56 1.25 3.08 -1.15 -0.05 114.38 119.00 1vkc h ARG 106 Ca 0.23 -0.06 -0.02 0.00 0.07 0.00 0.00 59.98 60.20 1vkc h ARG 106 Cb 0.33 -0.21 -0.03 0.00 0.08 0.00 0.00 29.97 30.15 1vkc h ARG 106 CO -0.00 0.63 0.26 -0.22 -1.07 0.00 0.00 179.97 179.57 1vkc h LYS 107 N 0.97 0.81 -0.30 0.04 1.63 -0.87 -0.26 116.57 118.60 1vkc h LYS 107 Ca 0.26 -0.13 0.00 0.00 -0.85 0.00 0.00 60.65 59.94 1vkc h LYS 107 Cb -0.10 -0.14 -0.02 0.00 -0.60 0.00 0.00 32.23 31.37 1vkc h LYS 107 CO -0.06 0.67 0.19 0.00 -3.45 0.00 0.00 179.45 176.81 1vkc h ALA 108 N 1.10 0.38 -0.78 5.00 0.00 -0.92 -0.21 119.26 123.82 1vkc h ALA 108 Ca 0.19 -0.02 0.01 0.00 0.00 0.00 0.00 54.91 55.10 1vkc h ALA 108 Cb 0.14 -0.12 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 1vkc h ALA 108 CO -0.02 -0.16 0.51 0.93 0.00 0.00 0.00 179.25 180.51 1vkc h GLU 109 N 0.40 1.00 -0.36 0.00 5.08 -0.78 0.68 114.58 120.60 1vkc h GLU 109 Ca 0.11 -0.06 -0.01 0.00 -1.00 0.00 0.00 59.36 58.40 1vkc h GLU 109 Cb -0.04 -0.23 -0.02 0.00 0.50 0.00 0.00 28.75 28.97 1vkc h GLU 109 CO -0.03 0.66 0.18 0.93 -1.00 0.00 0.00 179.01 179.76 1vkc h GLU 110 N 1.03 0.52 -0.40 2.33 5.08 -0.75 -1.78 114.58 120.61 1vkc h GLU 110 Ca 0.29 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.52 1vkc h GLU 110 Cb -0.08 -0.09 -0.01 0.00 0.50 0.00 0.00 28.75 29.06 1vkc h GLU 110 CO -0.08 0.46 -0.01 2.35 -1.00 0.00 0.00 179.01 180.73 1vkc h TRP 111 N 0.45 0.78 -0.55 4.33 7.01 -0.74 -2.39 115.95 124.83 1vkc h TRP 111 Ca 0.12 -0.14 0.09 0.00 2.11 0.00 0.00 58.89 61.08 1vkc h TRP 111 Cb 0.11 -0.20 -0.07 0.00 -2.10 0.00 0.00 29.16 26.89 1vkc h TRP 111 CO -0.02 0.79 0.14 0.00 -2.79 0.00 0.00 178.44 176.56 1vkc h ALA 112 N 0.88 0.65 -0.61 2.65 0.00 -0.76 -1.86 119.26 120.21 1vkc h ALA 112 Ca 0.11 0.11 0.03 0.00 0.00 0.00 0.00 54.91 55.16 1vkc h ALA 112 Cb 0.49 0.13 -0.04 0.00 0.00 0.00 0.00 17.79 18.37 1vkc h ALA 112 CO 0.02 -0.28 0.37 -0.22 0.00 0.00 0.00 179.25 179.14 1vkc h LYS 113 N 0.28 0.70 -0.64 0.00 3.64 -1.11 -1.52 116.57 117.92 1vkc h LYS 113 Ca 0.28 -0.04 0.06 0.00 -1.27 0.00 0.00 60.65 59.68 1vkc h LYS 113 Cb 0.38 -0.16 -0.04 0.00 -0.41 0.00 0.00 32.23 32.00 1vkc h LYS 113 CO -0.34 0.46 0.43 0.93 -2.27 0.00 0.00 179.45 178.66 1vkc h GLU 114 N 0.72 0.61 -0.00 1.90 5.08 -0.85 -1.54 114.58 120.50 1vkc h GLU 114 Ca 0.25 -0.04 0.00 0.00 -1.00 0.00 0.00 59.36 58.57 1vkc h GLU 114 Cb 0.04 -0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.15 1vkc h GLU 114 CO -0.11 0.41 -0.03 0.54 -1.00 0.00 0.00 179.01 178.81 1vkc n ARG 115 N -4.48 0.36 -0.49 2.33 5.12 -0.78 -4.92 116.66 113.80 1vkc n ARG 115 Ca 0.09 -0.03 0.00 0.00 -1.93 0.00 0.00 57.85 55.98 1vkc n ARG 115 Cb 0.24 -1.50 0.00 0.00 -1.16 0.00 0.00 32.46 30.04 1vkc n ARG 115 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1vkc n GLY 116 N 1.34 0.73 3.77 -0.13 0.00 -0.58 -5.06 105.19 105.26 1vkc n GLY 116 Ca 0.12 -0.22 -0.37 0.00 0.00 0.00 0.00 46.02 45.55 1vkc n GLY 116 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1vkc s ALA 117 N -2.00 2.91 -0.71 4.61 0.00 -0.64 -4.76 121.76 121.18 1vkc s ALA 117 Ca 0.00 1.02 0.20 0.00 0.00 0.00 0.00 51.96 53.18 1vkc s ALA 117 Cb 0.00 -3.42 -0.24 0.00 0.00 0.00 0.00 23.12 19.45 1vkc s ALA 117 CO 0.00 -0.83 0.75 1.63 0.00 0.00 0.00 175.76 177.31 1vkc n LYS 118 N -0.68 0.44 -3.70 0.00 4.76 -0.10 -4.60 118.16 114.29 1vkc n LYS 118 Ca 0.08 -0.05 -0.12 0.00 -2.87 0.00 0.00 58.31 55.35 1vkc n LYS 118 Cb 0.48 -1.46 -0.07 0.00 -1.84 0.00 0.00 35.03 32.14 1vkc n LYS 118 CO 0.00 0.00 0.00 0.15 -1.37 0.00 0.00 177.40 176.18 1vkc s LYS 119 N -3.03 0.86 -0.17 1.97 1.02 -1.26 -5.06 119.74 114.08 1vkc s LYS 119 Ca 0.04 -0.38 -0.08 0.00 0.02 0.00 0.00 55.97 55.56 1vkc s LYS 119 Cb 0.15 0.38 -0.04 0.00 -0.52 0.00 0.00 37.83 37.79 1vkc s LYS 119 CO 0.83 -0.28 0.12 0.42 -0.92 0.00 0.00 175.35 175.52 1vkc s ILE 120 N -2.37 5.30 -0.01 2.17 1.09 -1.26 -1.08 121.20 125.05 1vkc s ILE 120 Ca -0.06 0.14 0.05 0.00 -1.10 0.00 0.00 60.65 59.68 1vkc s ILE 120 Cb -0.01 -3.37 -0.01 0.00 -1.06 0.00 0.00 42.46 38.00 1vkc s ILE 120 CO -0.02 0.51 -0.16 -0.69 -0.10 0.00 0.00 174.94 174.48 1vkc s VAL 121 N -0.15 1.24 0.20 2.92 1.01 -0.08 -4.96 120.40 120.58 1vkc s VAL 121 Ca 0.10 -0.67 -0.16 0.00 0.00 0.00 0.00 61.98 61.25 1vkc s VAL 121 Cb -0.12 -1.03 0.02 0.00 0.00 0.00 0.00 36.38 35.25 1vkc s VAL 121 CO 0.00 0.35 0.49 -1.48 0.00 0.00 0.00 175.10 174.47 1vkc s LEU 122 N -0.35 0.22 -0.16 3.92 0.05 -1.26 -1.30 118.68 119.80 1vkc s LEU 122 Ca 0.06 -0.59 -0.06 0.00 0.05 0.00 0.00 54.13 53.59 1vkc s LEU 122 Cb -0.06 1.99 -0.04 0.00 -2.05 0.00 0.00 46.19 46.03 1vkc s LEU 122 CO -0.01 -1.05 0.05 -0.60 -0.55 0.00 0.00 176.35 174.20 1vkc s ARG 123 N -3.90 3.74 -0.03 1.48 3.52 -1.26 -5.05 118.95 117.45 1vkc s ARG 123 Ca 0.12 -0.34 0.04 0.00 -0.13 0.00 0.00 55.73 55.41 1vkc s ARG 123 Cb -0.01 -3.12 -0.00 0.00 -1.56 0.00 0.00 34.95 30.26 1vkc s ARG 123 CO -0.01 0.40 -0.15 0.08 -0.81 0.00 0.00 175.30 174.81 1vkc s VAL 124 N 0.01 1.23 0.40 7.11 1.01 -1.26 -5.08 120.40 123.82 1vkc s VAL 124 Ca 0.05 -0.61 -0.26 0.00 0.00 0.00 0.00 61.98 61.16 1vkc s VAL 124 Cb -0.12 -1.05 -0.08 0.00 0.00 0.00 0.00 36.38 35.12 1vkc s VAL 124 CO 0.01 0.36 1.22 -1.61 0.00 0.00 0.00 175.10 175.08 1vkc s GLU 125 N 0.01 4.02 0.35 2.72 0.41 -1.26 -4.91 118.70 120.03 1vkc s GLU 125 Ca -0.02 1.97 0.11 0.00 -0.41 0.00 0.00 54.97 56.62 1vkc s GLU 125 Cb -0.10 -2.72 0.63 0.00 -1.78 0.00 0.00 34.13 30.16 1vkc s GLU 125 CO 0.01 -0.38 1.78 0.97 -0.49 0.00 0.00 175.26 177.15 1vkc h ILE 126 N 2.39 1.29 -0.44 -1.63 2.10 -2.00 -1.84 117.51 117.38 1vkc h ILE 126 Ca -0.49 -1.39 0.00 0.00 1.08 0.00 0.00 64.86 64.06 1vkc h ILE 126 Cb 1.24 1.71 0.00 0.00 -1.09 0.00 0.00 36.82 38.68 1vkc h ILE 126 CO 0.63 0.40 0.00 0.47 -1.08 0.00 0.00 178.15 178.57 1vkc n ASP 127 N -4.06 3.29 -4.73 2.19 8.00 -1.26 -4.97 116.55 115.02 1vkc n ASP 127 Ca -0.02 -2.07 -0.42 0.00 0.71 0.00 0.00 54.79 52.99 1vkc n ASP 127 Cb 0.44 -0.32 -0.03 0.00 -0.02 0.00 0.00 41.12 41.19 1vkc n ASP 127 CO 0.00 0.00 0.00 0.21 -0.39 0.00 0.00 177.20 177.02 1vkc s ASN 128 N -1.04 6.67 0.63 -2.24 3.84 -0.69 -4.91 114.94 117.19 1vkc s ASN 128 Ca 0.31 2.55 0.36 0.00 0.21 0.00 0.00 52.86 56.30 1vkc s ASN 128 Cb 0.17 -2.60 2.05 0.00 -0.55 0.00 0.00 41.25 40.33 1vkc s ASN 128 CO 0.20 -0.74 2.26 -0.65 -2.79 0.00 0.00 177.10 175.38 1vkc h PRO 129 N 6.26 0.00 -0.05 0.43 0.11 -1.93 -2.70 132.00 134.12 1vkc h PRO 129 Ca -0.43 0.00 0.01 0.00 0.11 0.00 0.00 66.00 65.69 1vkc h PRO 129 Cb 1.21 0.00 -0.00 0.00 0.11 0.00 0.00 31.00 32.32 1vkc h PRO 129 CO 0.86 0.00 0.16 0.00 -0.21 0.00 0.00 178.00 178.81 1vkc h ALA 130 N 1.92 1.34 -0.44 -0.75 0.00 -1.92 -2.88 119.26 116.53 1vkc h ALA 130 Ca 0.01 -0.00 0.09 0.00 0.00 0.00 0.00 54.91 55.01 1vkc h ALA 130 Cb 0.12 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 17.83 1vkc h ALA 130 CO -0.00 -0.18 -0.05 0.28 0.00 0.00 0.00 179.25 179.29 1vkc h VAL 131 N 0.00 0.61 -0.17 0.00 2.07 -1.78 -1.06 116.25 115.92 1vkc h VAL 131 Ca 0.02 -0.02 -0.07 0.00 0.82 0.00 0.00 66.70 67.46 1vkc h VAL 131 Cb 0.34 0.55 -0.01 0.00 -1.52 0.00 0.00 31.29 30.65 1vkc h VAL 131 CO -0.00 0.01 -0.20 0.11 0.02 0.00 0.00 177.57 177.51 1vkc h LYS 132 N 0.05 0.29 -0.64 1.57 6.56 -1.77 -0.45 116.57 122.18 1vkc h LYS 132 Ca 0.22 -0.08 -0.02 0.00 -1.06 0.00 0.00 60.65 59.71 1vkc h LYS 132 Cb 0.33 -0.03 -0.03 0.00 -0.57 0.00 0.00 32.23 31.93 1vkc h LYS 132 CO -0.41 0.48 0.33 2.35 -2.06 0.00 0.00 179.45 180.15 1vkc h TRP 133 N 0.27 0.90 -0.17 -1.35 7.01 -1.35 -0.23 115.95 121.02 1vkc h TRP 133 Ca 0.05 -0.03 -0.15 0.00 2.11 0.00 0.00 58.89 60.86 1vkc h TRP 133 Cb 0.50 -0.28 0.00 0.00 -2.10 0.00 0.00 29.16 27.28 1vkc h TRP 133 CO 0.01 0.66 -0.50 1.88 -2.79 0.00 0.00 178.44 177.70 1vkc h TYR 134 N 0.88 0.83 -0.87 2.65 -1.99 -0.89 -3.18 116.97 114.41 1vkc h TYR 134 Ca 0.22 -0.33 0.09 0.00 2.00 0.00 0.00 58.73 60.72 1vkc h TYR 134 Cb 0.07 -0.14 -0.06 0.00 2.00 0.00 0.00 36.73 38.60 1vkc h TYR 134 CO -0.00 1.11 0.56 0.93 -0.00 0.00 0.00 178.16 180.76 1vkc h GLU 135 N 0.32 0.83 0.00 4.88 5.08 -0.84 0.08 114.58 124.92 1vkc h GLU 135 Ca -0.01 -0.05 -0.01 0.00 -1.00 0.00 0.00 59.36 58.29 1vkc h GLU 135 Cb 1.12 -0.19 -0.00 0.00 0.50 0.00 0.00 28.75 30.18 1vkc h GLU 135 CO 0.11 0.55 -0.03 0.93 -1.00 0.00 0.00 179.01 179.56 1vkc h GLU 136 N 0.85 0.00 -0.62 2.33 5.08 -1.02 -2.69 114.58 118.52 1vkc h GLU 136 Ca 0.40 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.76 1vkc h GLU 136 Cb 0.41 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.66 1vkc h GLU 136 CO -0.17 0.03 0.00 0.54 -1.00 0.00 0.00 179.01 178.42 1vkc n ARG 137 N -4.04 3.35 0.00 2.33 1.74 -0.03 -4.93 116.66 115.09 1vkc n ARG 137 Ca -0.03 -2.74 0.00 0.00 -0.77 0.00 0.00 57.85 54.31 1vkc n ARG 137 Cb 0.12 -1.74 0.00 0.00 -1.02 0.00 0.00 32.46 29.82 1vkc n ARG 137 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1vkc n GLY 138 N 1.10 0.71 3.79 -0.13 0.00 -1.01 -5.08 105.19 104.57 1vkc n GLY 138 Ca 0.24 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.87 1vkc n GLY 138 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 1vkc s TYR 139 N -2.00 3.81 -0.02 1.61 1.51 -0.94 -5.01 117.35 116.31 1vkc s TYR 139 Ca 0.00 1.37 0.05 0.00 -1.01 0.00 0.00 57.07 57.48 1vkc s TYR 139 Cb 0.00 -2.61 -0.01 0.00 -0.11 0.00 0.00 41.96 39.23 1vkc s TYR 139 CO 0.00 0.51 -0.17 0.15 -1.11 0.00 0.00 175.55 174.93 1vkc s LYS 140 N -0.89 1.45 -0.02 -0.62 3.01 -1.26 -3.95 119.74 117.45 1vkc s LYS 140 Ca 0.32 -0.61 -0.30 0.00 -1.01 0.00 0.00 55.97 54.37 1vkc s LYS 140 Cb -0.20 -1.37 -0.06 0.00 -1.01 0.00 0.00 37.83 35.18 1vkc s LYS 140 CO 0.21 0.34 1.68 0.00 0.51 0.00 0.00 175.35 178.10 1vkc s ALA 141 N -0.32 3.62 -0.10 5.17 0.00 -1.26 -4.88 121.76 124.00 1vkc s ALA 141 Ca 0.05 1.03 0.13 0.00 0.00 0.00 0.00 51.96 53.17 1vkc s ALA 141 Cb -0.07 -3.74 -0.19 0.00 0.00 0.00 0.00 23.12 19.11 1vkc s ALA 141 CO -0.00 -1.35 0.14 0.54 0.00 0.00 0.00 175.76 175.09 1vkc n ARG 142 N 6.85 1.33 -3.80 0.00 5.12 -1.26 -5.07 116.66 119.83 1vkc n ARG 142 Ca 0.17 -0.05 -0.09 0.00 -1.93 0.00 0.00 57.85 55.95 1vkc n ARG 142 Cb 0.42 -1.35 -0.04 0.00 -1.16 0.00 0.00 32.46 30.33 1vkc n ARG 142 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 1vkc s ALA 143 N -2.56 -0.80 -0.04 7.54 0.00 -1.26 -5.16 121.76 119.48 1vkc s ALA 143 Ca -0.06 -0.36 0.05 0.00 0.00 0.00 0.00 51.96 51.59 1vkc s ALA 143 Cb 0.06 0.88 -0.02 0.00 0.00 0.00 0.00 23.12 24.03 1vkc s ALA 143 CO 0.58 -0.81 -0.20 -0.51 0.00 0.00 0.00 175.76 174.82 1vkc s LEU 144 N -2.90 2.42 -0.45 0.00 1.43 -1.26 -5.09 118.68 112.83 1vkc s LEU 144 Ca 0.12 -0.33 -0.20 0.00 -1.03 0.00 0.00 54.13 52.69 1vkc s LEU 144 Cb -0.01 -1.46 0.03 0.00 0.03 0.00 0.00 46.19 44.78 1vkc s LEU 144 CO -0.00 0.32 0.60 -0.63 0.23 0.00 0.00 176.35 176.86 1vkc s ILE 145 N -0.59 4.89 -0.03 -0.59 -1.09 -1.26 -5.05 121.20 117.48 1vkc s ILE 145 Ca 0.09 -0.15 -0.10 0.00 -2.23 0.00 0.00 60.65 58.25 1vkc s ILE 145 Cb -0.11 -4.20 -0.05 0.00 -1.58 0.00 0.00 42.46 36.52 1vkc s ILE 145 CO 0.00 -0.62 0.30 -0.04 -1.23 0.00 0.00 174.94 173.35 1vkc s MET 146 N 2.64 3.70 0.00 2.79 -1.94 -1.26 -5.10 119.30 120.12 1vkc s MET 146 Ca 0.18 0.14 0.01 0.00 -1.71 0.00 0.00 55.69 54.31 1vkc s MET 146 Cb -0.16 -3.17 -0.00 0.00 2.01 0.00 0.00 34.83 33.51 1vkc s MET 146 CO 0.16 0.70 -0.04 -1.21 -0.01 0.00 0.00 175.02 174.62 1vkc s GLU 147 N -1.25 0.28 -0.10 2.03 2.02 -1.26 -5.13 118.70 115.28 1vkc s GLU 147 Ca 0.22 -0.17 0.01 0.00 0.02 0.00 0.00 54.97 55.06 1vkc s GLU 147 Cb -0.14 -0.25 0.02 0.00 0.10 0.00 0.00 34.13 33.86 1vkc s GLU 147 CO 0.11 0.07 -0.12 0.21 0.02 0.00 0.00 175.26 175.55 1vkc s LYS 148 N -0.20 1.84 0.34 1.61 2.20 -1.26 -5.13 119.74 119.14 1vkc s LYS 148 Ca 0.00 -0.41 -0.27 0.00 -0.36 0.00 0.00 55.97 54.93 1vkc s LYS 148 Cb -0.02 -1.66 -0.09 0.00 -1.51 0.00 0.00 37.83 34.55 1vkc s LYS 148 CO -0.00 -0.12 1.10 -1.25 -0.36 0.00 0.00 175.35 174.72 1vkc s PRO 149 N 1.16 4.37 0.00 4.03 0.04 -1.26 -5.37 135.00 137.97 1vkc s PRO 149 Ca -0.04 1.72 0.00 0.00 0.04 0.00 0.00 61.00 62.72 1vkc s PRO 149 Cb -0.14 -2.88 0.00 0.00 0.04 0.00 0.00 34.50 31.52 1vkc s PRO 149 CO -0.03 -0.01 0.14 0.44 0.04 0.00 0.00 177.00 177.58