#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kxy s ILE 2 N 0.00 0.77 0.00 -0.18 -4.36 -1.26 -5.04 121.20 111.13 2kxy s ILE 2 Ca 0.00 -1.99 0.00 0.00 -0.26 0.00 0.00 60.65 58.40 2kxy s ILE 2 Cb 0.00 -2.01 0.00 0.00 1.25 0.00 0.00 42.46 41.70 2kxy s ILE 2 CO 0.00 -0.58 0.00 -1.20 0.24 0.00 0.00 174.94 173.40 2kxy n SER 3 N -0.21 0.00 -4.77 4.36 7.64 -1.26 -4.83 113.62 114.56 2kxy n SER 3 Ca -0.08 0.00 -0.39 0.00 1.01 0.00 0.00 58.87 59.41 2kxy n SER 3 Cb 0.62 0.00 -0.01 0.00 -1.01 0.00 0.00 64.21 63.81 2kxy n SER 3 CO 0.00 0.00 0.00 -0.22 -3.01 0.00 0.00 175.04 171.81 2kxy s LEU 4 N -0.75 4.26 0.00 -3.43 2.96 -1.26 -4.46 118.68 116.00 2kxy s LEU 4 Ca 0.00 2.59 0.00 0.00 -0.22 0.00 0.00 54.13 56.50 2kxy s LEU 4 Cb 0.00 -3.86 0.00 0.00 0.50 0.00 0.00 46.19 42.83 2kxy s LEU 4 CO 0.00 -0.73 0.00 0.54 -1.32 0.00 0.00 176.35 174.84 2kxy n ARG 5 N 0.28 0.00 -1.92 1.98 1.74 -1.26 -4.63 116.66 112.86 2kxy n ARG 5 Ca 0.03 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.69 2kxy n ARG 5 Cb 0.44 0.00 -0.02 0.00 -1.02 0.00 0.00 32.46 31.85 2kxy n ARG 5 CO 0.00 0.00 0.00 0.15 -1.52 0.00 0.00 177.63 176.26 2kxy s LYS 6 N 0.00 4.21 0.14 5.56 1.02 -1.26 -5.01 119.74 124.40 2kxy s LYS 6 Ca 0.00 2.40 0.07 0.00 0.02 0.00 0.00 55.97 58.46 2kxy s LYS 6 Cb 0.00 -3.10 -0.04 0.00 -0.52 0.00 0.00 37.83 34.17 2kxy s LYS 6 CO 0.00 -0.54 -0.01 -0.51 -0.92 0.00 0.00 175.35 173.37 2kxy s LEU 7 N 0.05 3.31 -0.08 3.17 1.43 -1.26 -4.13 118.68 121.17 2kxy s LEU 7 Ca 0.64 -0.34 -0.17 0.00 -1.03 0.00 0.00 54.13 53.23 2kxy s LEU 7 Cb -0.44 -2.01 0.04 0.00 0.03 0.00 0.00 46.19 43.81 2kxy s LEU 7 CO 0.41 0.12 0.40 -0.55 0.23 0.00 0.00 176.35 176.96 2kxy s SER 8 N -2.67 -0.35 0.20 2.29 0.15 -1.26 -3.98 113.70 108.08 2kxy s SER 8 Ca 0.26 0.49 -0.11 0.00 0.70 0.00 0.00 55.95 57.29 2kxy s SER 8 Cb -0.10 0.57 -0.01 0.00 -1.71 0.00 0.00 66.02 64.78 2kxy s SER 8 CO 0.18 -0.34 0.38 -0.54 1.20 0.00 0.00 173.24 174.12 2kxy s LYS 9 N -0.64 1.35 -0.08 5.44 1.02 -1.13 -5.01 119.74 120.68 2kxy s LYS 9 Ca -0.07 -1.21 -0.00 0.00 0.02 0.00 0.00 55.97 54.71 2kxy s LYS 9 Cb -0.04 0.42 -0.03 0.00 -0.52 0.00 0.00 37.83 37.67 2kxy s LYS 9 CO 0.03 -0.53 -0.05 -1.12 -0.92 0.00 0.00 175.35 172.76 2kxy s SER 10 N -2.99 4.80 -0.36 2.83 0.01 -1.26 -2.09 113.70 114.64 2kxy s SER 10 Ca 0.20 0.01 0.00 0.00 1.31 0.00 0.00 55.95 57.47 2kxy s SER 10 Cb 0.01 -1.30 0.12 0.00 0.21 0.00 0.00 66.02 65.06 2kxy s SER 10 CO 0.04 0.35 0.16 0.68 0.41 0.00 0.00 173.24 174.89 2kxy s VAL 11 N -0.72 1.01 0.53 3.43 -7.23 -1.22 -5.03 120.40 111.17 2kxy s VAL 11 Ca 0.11 -1.88 -0.22 0.00 -1.81 0.00 0.00 61.98 58.18 2kxy s VAL 11 Cb -0.11 -1.74 -0.06 0.00 0.56 0.00 0.00 36.38 35.03 2kxy s VAL 11 CO 0.02 -0.79 1.28 -2.65 -0.31 0.00 0.00 175.10 172.64 2kxy n PRO 12 N 4.26 1.59 -3.79 4.82 -0.02 -1.26 -4.36 135.00 136.23 2kxy n PRO 12 Ca 0.04 0.58 -0.36 0.00 -2.02 0.00 0.00 63.50 61.74 2kxy n PRO 12 Cb 0.39 -2.47 -0.06 0.00 -0.02 0.00 0.00 33.50 31.34 2kxy n PRO 12 CO 0.00 0.00 0.00 0.54 1.98 0.00 0.00 175.50 178.02 2kxy s VAL 13 N -1.31 5.37 -0.07 -1.45 0.11 -1.10 -3.28 120.40 118.68 2kxy s VAL 13 Ca 0.71 0.25 0.05 0.00 -2.93 0.00 0.00 61.98 60.06 2kxy s VAL 13 Cb -0.43 -3.51 -0.01 0.00 -1.53 0.00 0.00 36.38 30.90 2kxy s VAL 13 CO 0.50 0.50 -0.23 -0.54 -3.33 0.00 0.00 175.10 172.00 2kxy s LYS 14 N -1.36 2.51 -0.21 1.54 1.02 -0.49 -4.97 119.74 117.79 2kxy s LYS 14 Ca 0.21 -0.83 -0.10 0.00 0.02 0.00 0.00 55.97 55.27 2kxy s LYS 14 Cb -0.13 -2.07 -0.05 0.00 -0.52 0.00 0.00 37.83 35.06 2kxy s LYS 14 CO 0.11 0.30 0.14 -0.51 -0.92 0.00 0.00 175.35 174.46 2kxy s LEU 15 N 0.02 4.18 -0.29 3.17 1.43 -1.26 -2.80 118.68 123.12 2kxy s LEU 15 Ca -0.08 0.19 -0.03 0.00 -1.03 0.00 0.00 54.13 53.19 2kxy s LEU 15 Cb -0.14 -2.09 0.04 0.00 0.03 0.00 0.00 46.19 44.02 2kxy s LEU 15 CO 0.05 0.15 0.01 -1.61 0.23 0.00 0.00 176.35 175.17 2kxy s GLU 16 N 0.56 2.63 0.02 1.70 2.02 -1.25 -5.01 118.70 119.38 2kxy s GLU 16 Ca 0.08 -1.13 -0.30 0.00 0.02 0.00 0.00 54.97 53.63 2kxy s GLU 16 Cb -0.12 -3.19 -0.06 0.00 0.10 0.00 0.00 34.13 30.87 2kxy s GLU 16 CO -0.00 -0.55 1.40 -0.51 0.02 0.00 0.00 175.26 175.63 2kxy s LEU 17 N 1.32 4.33 0.04 1.80 1.43 -1.26 -2.67 118.68 123.66 2kxy s LEU 17 Ca -0.03 2.16 0.05 0.00 -1.03 0.00 0.00 54.13 55.29 2kxy s LEU 17 Cb -0.19 -3.57 -0.02 0.00 0.03 0.00 0.00 46.19 42.45 2kxy s LEU 17 CO -0.01 -0.71 -0.15 0.42 0.23 0.00 0.00 176.35 176.13 2kxy s THR 18 N 2.15 1.18 0.00 5.49 -4.23 -1.04 -4.96 115.64 114.23 2kxy s THR 18 Ca 0.64 -1.01 0.00 0.00 -1.18 0.00 0.00 61.69 60.14 2kxy s THR 18 Cb -0.33 -1.06 0.00 0.00 1.34 0.00 0.00 72.50 72.45 2kxy s THR 18 CO 0.27 0.04 0.00 0.61 -0.54 0.00 0.00 174.62 175.01 2kxy n GLY 19 N 1.93 2.32 3.73 3.99 0.00 -1.26 -2.92 105.19 112.98 2kxy n GLY 19 Ca -0.18 -2.08 -0.40 0.00 0.00 0.00 0.00 46.02 43.36 2kxy n GLY 19 CO 0.00 0.00 0.00 0.51 0.00 0.00 0.00 173.32 173.83 2kxy s ASP 20 N 0.00 7.16 0.27 1.61 -4.77 -1.26 -4.92 116.67 114.76 2kxy s ASP 20 Ca 0.00 1.39 -0.30 0.00 -3.30 0.00 0.00 52.55 50.34 2kxy s ASP 20 Cb 0.00 -2.46 -0.10 0.00 -1.09 0.00 0.00 42.92 39.26 2kxy s ASP 20 CO 0.00 -0.06 1.45 -0.54 0.70 0.00 0.00 175.17 176.72 2kxy s LYS 21 N 0.34 4.24 1.19 2.11 1.02 -1.26 -4.46 119.74 122.92 2kxy s LYS 21 Ca 0.40 2.35 -0.18 0.00 0.02 0.00 0.00 55.97 58.56 2kxy s LYS 21 Cb -0.20 -3.08 0.28 0.00 -0.52 0.00 0.00 37.83 34.31 2kxy s LYS 21 CO 0.22 -0.43 1.08 0.00 -0.92 0.00 0.00 175.35 175.30 2kxy s ALA 22 N -0.21 0.46 -0.32 5.17 0.00 -1.26 -4.96 121.76 120.64 2kxy s ALA 22 Ca 0.58 -0.80 0.22 0.00 0.00 0.00 0.00 51.96 51.96 2kxy s ALA 22 Cb -0.43 -2.95 0.16 0.00 0.00 0.00 0.00 23.12 19.91 2kxy s ALA 22 CO 0.46 -3.58 1.34 0.77 0.00 0.00 0.00 175.76 174.75 2kxy h SER 23 N -2.55 0.00 0.96 0.00 0.02 -1.99 -3.30 113.55 106.68 2kxy h SER 23 Ca -0.47 0.00 0.00 0.00 -0.84 0.00 0.00 61.79 60.48 2kxy h SER 23 Cb 1.31 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.85 2kxy h SER 23 CO 0.39 0.08 -1.02 -3.20 -1.14 0.00 0.00 176.83 171.93 2kxy n ASN 24 N -2.94 0.83 -4.71 3.07 5.15 -1.26 -4.86 115.26 110.54 2kxy n ASN 24 Ca 0.02 0.31 -0.36 0.00 -0.60 0.00 0.00 54.58 53.94 2kxy n ASN 24 Cb 0.57 0.48 -0.08 0.00 -0.53 0.00 0.00 39.78 40.22 2kxy n ASN 24 CO 0.00 0.00 0.00 0.54 1.40 0.00 0.00 177.26 179.20 2kxy s VAL 25 N -3.36 5.31 -0.12 3.44 0.11 -1.25 -2.46 120.40 122.07 2kxy s VAL 25 Ca -0.01 0.45 0.16 0.00 -2.93 0.00 0.00 61.98 59.65 2kxy s VAL 25 Cb 0.10 -3.60 -0.23 0.00 -1.53 0.00 0.00 36.38 31.12 2kxy s VAL 25 CO 0.79 0.36 0.16 -0.24 -3.33 0.00 0.00 175.10 172.85 2kxy n SER 26 N 3.85 0.85 -3.48 3.54 2.88 -0.55 -4.60 113.62 116.10 2kxy n SER 26 Ca -0.12 0.00 -0.15 0.00 -1.33 0.00 0.00 58.87 57.27 2kxy n SER 26 Cb 0.52 1.19 -0.04 0.00 -0.75 0.00 0.00 64.21 65.13 2kxy n SER 26 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2kxy s SER 27 N -4.77 -0.60 -0.03 -3.46 0.15 -1.25 -5.04 113.70 98.69 2kxy s SER 27 Ca -0.08 0.40 0.03 0.00 0.70 0.00 0.00 55.95 57.00 2kxy s SER 27 Cb 0.07 0.54 0.00 0.00 -1.71 0.00 0.00 66.02 64.92 2kxy s SER 27 CO 0.71 -0.73 -0.12 -0.63 1.20 0.00 0.00 173.24 173.67 2kxy s ILE 28 N -2.23 1.02 0.09 6.45 1.01 -1.26 -1.84 121.20 124.44 2kxy s ILE 28 Ca -0.05 -0.49 0.03 0.00 0.00 0.00 0.00 60.65 60.14 2kxy s ILE 28 Cb -0.00 -0.89 -0.03 0.00 0.01 0.00 0.00 42.46 41.54 2kxy s ILE 28 CO 0.00 0.31 -0.10 -0.94 0.00 0.00 0.00 174.94 174.21 2kxy s SER 29 N 0.12 1.35 0.09 3.58 1.04 -1.10 -5.05 113.70 113.73 2kxy s SER 29 Ca -0.03 -0.79 -0.11 0.00 0.48 0.00 0.00 55.95 55.51 2kxy s SER 29 Cb -0.09 0.02 0.01 0.00 0.10 0.00 0.00 66.02 66.05 2kxy s SER 29 CO 0.01 -0.27 0.24 -0.72 0.98 0.00 0.00 173.24 173.48 2kxy s TYR 30 N -2.36 0.06 0.20 5.02 -0.85 -1.26 -1.72 117.35 116.44 2kxy s TYR 30 Ca 0.04 -0.43 -0.07 0.00 -0.52 0.00 0.00 57.07 56.09 2kxy s TYR 30 Cb -0.03 0.01 -0.02 0.00 0.38 0.00 0.00 41.96 42.30 2kxy s TYR 30 CO -0.00 -0.56 0.29 0.45 -1.52 0.00 0.00 175.55 174.21 2kxy s SER 31 N -2.72 0.04 -0.01 -0.18 0.15 -1.16 -5.03 113.70 104.80 2kxy s SER 31 Ca 0.03 -1.07 -0.10 0.00 0.70 0.00 0.00 55.95 55.51 2kxy s SER 31 Cb 0.03 0.46 0.01 0.00 -1.71 0.00 0.00 66.02 64.82 2kxy s SER 31 CO -0.10 -0.96 0.20 0.72 1.20 0.00 0.00 173.24 174.30 2kxy s PHE 32 N -4.05 -0.04 0.29 3.44 -0.12 -1.26 -3.35 117.98 112.88 2kxy s PHE 32 Ca 0.26 0.03 0.04 0.00 -0.05 0.00 0.00 56.93 57.21 2kxy s PHE 32 Cb 0.03 0.01 0.43 0.00 -0.63 0.00 0.00 43.02 42.86 2kxy s PHE 32 CO 0.07 -0.32 1.71 -0.44 -0.05 0.00 0.00 175.22 176.19 2kxy h ASP 33 N 4.19 0.37 0.00 1.98 3.32 -2.01 -3.42 116.42 120.84 2kxy h ASP 33 Ca -0.30 -0.14 0.00 0.00 0.02 0.00 0.00 57.03 56.61 2kxy h ASP 33 Cb 1.19 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.64 2kxy h ASP 33 CO 0.40 0.69 0.00 -2.11 -1.72 0.00 0.00 179.24 176.50 2kxy n ARG 34 N -4.08 0.00 -2.03 3.56 1.85 -1.26 -5.03 116.66 109.67 2kxy n ARG 34 Ca -0.01 0.00 -0.17 0.00 -1.00 0.00 0.00 57.85 56.67 2kxy n ARG 34 Cb 0.44 -0.24 -0.03 0.00 -1.05 0.00 0.00 32.46 31.58 2kxy n ARG 34 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2kxy n GLY 35 N -0.04 0.37 2.89 2.89 0.00 -1.26 -4.95 105.19 105.09 2kxy n GLY 35 Ca 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 45.87 2kxy n GLY 35 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2kxy s HIS 36 N -2.66 0.25 0.18 1.61 3.76 -1.26 -2.70 115.29 114.46 2kxy s HIS 36 Ca 0.00 -0.03 0.05 0.00 -0.15 0.00 0.00 55.06 54.93 2kxy s HIS 36 Cb 0.00 -0.21 -0.05 0.00 1.11 0.00 0.00 32.58 33.43 2kxy s HIS 36 CO 0.00 -0.04 -0.10 0.14 -0.85 0.00 0.00 174.74 173.90 2kxy s VAL 37 N 0.22 1.33 -0.16 -0.90 -7.23 -1.26 -5.03 120.40 107.38 2kxy s VAL 37 Ca -0.02 -2.10 -0.07 0.00 -1.81 0.00 0.00 61.98 57.98 2kxy s VAL 37 Cb -0.04 -1.99 -0.04 0.00 0.56 0.00 0.00 36.38 34.86 2kxy s VAL 37 CO -0.01 -0.63 0.08 -0.89 -0.31 0.00 0.00 175.10 173.34 2kxy s THR 38 N -3.23 4.96 0.07 5.32 2.01 -1.18 -3.41 115.64 120.18 2kxy s THR 38 Ca 0.20 0.02 0.09 0.00 0.31 0.00 0.00 61.69 62.31 2kxy s THR 38 Cb 0.02 -3.20 -0.03 0.00 0.01 0.00 0.00 72.50 69.30 2kxy s THR 38 CO 0.04 0.52 -0.22 0.27 -0.69 0.00 0.00 174.62 174.54 2kxy s ILE 39 N -0.14 2.54 -0.03 1.82 -4.36 -0.89 -2.75 121.20 117.39 2kxy s ILE 39 Ca 0.08 -1.38 0.02 0.00 -0.26 0.00 0.00 60.65 59.11 2kxy s ILE 39 Cb -0.12 -2.07 0.01 0.00 1.25 0.00 0.00 42.46 41.52 2kxy s ILE 39 CO 0.01 0.27 -0.08 -0.69 0.24 0.00 0.00 174.94 174.69 2kxy s VAL 40 N -0.95 0.71 -2.87 8.37 1.01 -1.03 -2.85 120.40 122.79 2kxy s VAL 40 Ca 0.14 -0.30 0.00 0.00 0.00 0.00 0.00 61.98 61.82 2kxy s VAL 40 Cb -0.10 -0.65 0.00 0.00 0.00 0.00 0.00 36.38 35.62 2kxy s VAL 40 CO 0.05 0.23 0.00 0.61 0.00 0.00 0.00 175.10 176.00 2kxy n GLY 41 N 3.46 -0.53 3.79 4.51 0.00 -1.26 -0.81 105.19 114.36 2kxy n GLY 41 Ca -0.20 -0.88 -0.34 0.00 0.00 0.00 0.00 46.02 44.61 2kxy n GLY 41 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2kxy s SER 42 N -4.00 5.89 0.29 1.61 1.04 -1.26 -4.54 113.70 112.73 2kxy s SER 42 Ca 0.00 1.99 -0.01 0.00 0.48 0.00 0.00 55.95 58.41 2kxy s SER 42 Cb 0.00 -2.56 0.42 0.00 0.10 0.00 0.00 66.02 63.99 2kxy s SER 42 CO 0.00 -1.09 1.85 -0.61 0.98 0.00 0.00 173.24 174.36 2kxy h GLN 43 N 1.03 0.83 0.37 4.02 -0.00 -1.98 -1.94 115.11 117.43 2kxy h GLN 43 Ca -0.49 -0.15 -0.02 0.00 -0.00 0.00 0.00 58.65 57.99 2kxy h GLN 43 Cb 1.24 -0.13 0.00 0.00 0.00 0.00 0.00 27.48 28.59 2kxy h GLN 43 CO 0.57 0.72 -0.18 0.93 0.00 0.00 0.00 178.83 180.88 2kxy h GLU 44 N 0.80 -0.48 -0.83 1.69 3.07 -1.99 0.29 114.58 117.14 2kxy h GLU 44 Ca 0.18 0.03 -0.03 0.00 -0.50 0.00 0.00 59.36 59.04 2kxy h GLU 44 Cb 0.25 0.11 -0.04 0.00 -0.84 0.00 0.00 28.75 28.23 2kxy h GLU 44 CO -0.01 -0.30 0.39 0.00 -1.40 0.00 0.00 179.01 177.69 2kxy h ALA 45 N 0.11 1.07 -0.55 3.43 0.00 -1.89 -2.64 119.26 118.79 2kxy h ALA 45 Ca -0.05 -0.17 -0.11 0.00 0.00 0.00 0.00 54.91 54.58 2kxy h ALA 45 Cb 0.40 -0.33 -0.02 0.00 0.00 0.00 0.00 17.79 17.84 2kxy h ALA 45 CO 0.08 0.65 -0.08 0.52 0.00 0.00 0.00 179.25 180.42 2kxy h MET 46 N 1.19 1.02 -0.39 0.00 2.86 -1.19 -2.96 114.93 115.46 2kxy h MET 46 Ca 0.28 -0.36 -0.02 0.00 -2.06 0.00 0.00 59.70 57.55 2kxy h MET 46 Cb 0.13 -0.07 -0.02 0.00 0.06 0.00 0.00 31.60 31.70 2kxy h MET 46 CO -0.03 1.05 0.15 0.22 1.06 0.00 0.00 176.91 179.36 2kxy h ASP 47 N 0.92 0.49 -0.02 1.22 3.58 -0.07 -2.13 116.42 120.40 2kxy h ASP 47 Ca 0.15 -0.05 -0.12 0.00 0.42 0.00 0.00 57.03 57.43 2kxy h ASP 47 Cb 0.64 -0.12 -0.01 0.00 1.72 0.00 0.00 39.33 41.55 2kxy h ASP 47 CO 0.04 0.45 -0.37 0.11 -2.88 0.00 0.00 179.24 176.59 2kxy h LYS 48 N 0.54 0.52 -5.75 0.28 1.57 -1.32 -3.41 116.57 108.99 2kxy h LYS 48 Ca 0.13 -0.24 -0.60 0.00 -1.87 0.00 0.00 60.65 58.07 2kxy h LYS 48 Cb 0.11 -0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.33 2kxy h LYS 48 CO -0.01 0.81 0.42 0.42 -0.57 0.00 0.00 179.45 180.52 2kxy s ILE 49 N -4.29 4.86 -0.01 1.86 1.01 -0.80 -4.87 121.20 118.95 2kxy s ILE 49 Ca -0.07 1.50 0.01 0.00 0.00 0.00 0.00 60.65 62.09 2kxy s ILE 49 Cb 0.13 -4.09 -0.01 0.00 0.01 0.00 0.00 42.46 38.50 2kxy s ILE 49 CO 0.81 -0.06 0.02 -0.67 0.00 0.00 0.00 174.94 175.04 2kxy n ASP 50 N 5.94 3.25 -3.64 3.58 2.03 -1.26 -4.90 116.55 121.55 2kxy n ASP 50 Ca 0.05 -0.17 -0.02 0.00 0.52 0.00 0.00 54.79 55.17 2kxy n ASP 50 Cb 0.48 1.02 -0.01 0.00 -0.72 0.00 0.00 41.12 41.89 2kxy n ASP 50 CO 0.00 0.00 0.00 -0.94 -1.92 0.00 0.00 177.20 174.34 2kxy s SER 51 N -1.74 -0.13 -0.08 1.67 1.04 -1.26 -4.62 113.70 108.57 2kxy s SER 51 Ca -0.00 -0.18 0.02 0.00 0.48 0.00 0.00 55.95 56.27 2kxy s SER 51 Cb 0.00 0.27 0.01 0.00 0.10 0.00 0.00 66.02 66.41 2kxy s SER 51 CO 0.03 -0.48 -0.14 -0.63 0.98 0.00 0.00 173.24 172.99 2kxy s ILE 52 N -2.72 1.34 -0.16 -1.02 1.01 -1.21 -5.05 121.20 113.40 2kxy s ILE 52 Ca 0.12 -0.58 -0.06 0.00 0.00 0.00 0.00 60.65 60.13 2kxy s ILE 52 Cb 0.02 -1.22 -0.04 0.00 0.01 0.00 0.00 42.46 41.23 2kxy s ILE 52 CO -0.03 0.41 0.04 0.28 0.00 0.00 0.00 174.94 175.64 2kxy s THR 53 N 0.78 4.64 -0.40 2.92 -1.32 -1.26 -1.39 115.64 119.61 2kxy s THR 53 Ca -0.12 -0.09 0.01 0.00 -1.21 0.00 0.00 61.69 60.28 2kxy s THR 53 Cb -0.16 -3.06 0.13 0.00 -1.51 0.00 0.00 72.50 67.91 2kxy s THR 53 CO 0.02 0.50 0.22 -0.69 -2.21 0.00 0.00 174.62 172.46 2kxy s VAL 54 N 0.05 0.95 0.42 5.08 1.01 -1.12 -5.01 120.40 121.77 2kxy s VAL 54 Ca 0.05 -2.19 -0.26 0.00 0.00 0.00 0.00 61.98 59.58 2kxy s VAL 54 Cb -0.12 -1.67 -0.09 0.00 0.00 0.00 0.00 36.38 34.49 2kxy s VAL 54 CO 0.01 -0.91 1.35 -2.65 0.00 0.00 0.00 175.10 172.90 2kxy n PRO 55 N 3.80 2.13 -4.50 2.72 -0.02 -1.26 -3.95 135.00 133.92 2kxy n PRO 55 Ca 0.09 0.76 -0.25 0.00 -2.02 0.00 0.00 63.50 62.08 2kxy n PRO 55 Cb 0.36 -2.50 -0.17 0.00 -0.02 0.00 0.00 33.50 31.17 2kxy n PRO 55 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kxy s VAL 56 N -1.18 1.14 -0.13 -1.45 1.01 -1.09 -4.95 120.40 113.75 2kxy s VAL 56 Ca 0.60 -0.46 -0.29 0.00 0.00 0.00 0.00 61.98 61.82 2kxy s VAL 56 Cb -0.49 -1.05 -0.01 0.00 0.00 0.00 0.00 36.38 34.83 2kxy s VAL 56 CO 0.59 0.36 1.13 -1.81 0.00 0.00 0.00 175.10 175.37 2kxy s ASP 57 N 0.79 7.09 -0.00 3.32 1.01 -1.26 -2.51 116.67 125.11 2kxy s ASP 57 Ca -0.12 1.63 0.21 0.00 0.71 0.00 0.00 52.55 54.98 2kxy s ASP 57 Cb -0.15 -2.55 -0.22 0.00 1.01 0.00 0.00 42.92 41.01 2kxy s ASP 57 CO 0.02 -0.60 0.88 2.30 0.21 0.00 0.00 175.17 177.98 2kxy n ILE 58 N 4.89 0.00 -0.33 0.77 -5.35 -1.15 -4.41 119.36 113.79 2kxy n ILE 58 Ca 0.11 -0.05 -0.04 0.00 -0.27 0.00 0.00 62.75 62.50 2kxy n ILE 58 Cb 0.47 0.87 0.09 0.00 -1.74 0.00 0.00 39.64 39.33 2kxy n ILE 58 CO 0.00 0.00 0.00 -1.28 -1.76 0.00 0.00 176.55 173.51 2kxy h SER 59 N 0.00 1.12 0.40 7.28 0.87 -1.80 -1.82 113.55 119.61 2kxy h SER 59 Ca 0.00 -0.10 0.00 0.00 -1.23 0.00 0.00 61.79 60.46 2kxy h SER 59 Cb 0.55 -0.29 0.00 0.00 -0.44 0.00 0.00 62.40 62.22 2kxy h SER 59 CO 0.00 0.90 -0.14 1.67 -0.53 0.00 0.00 176.83 178.73 2kxy n GLN 60 N -4.33 0.61 -3.08 2.24 -0.06 -1.26 -4.73 117.38 106.76 2kxy n GLN 60 Ca 0.09 -0.23 -0.43 0.00 -2.00 0.00 0.00 57.00 54.43 2kxy n GLN 60 Cb 0.10 -1.50 -0.06 0.00 -4.06 0.00 0.00 30.24 24.73 2kxy n GLN 60 CO 0.00 0.00 0.00 0.08 -0.20 0.00 0.00 177.06 176.94 2kxy s VAL 61 N -2.55 4.77 0.00 1.69 1.01 -0.68 -4.80 120.40 119.83 2kxy s VAL 61 Ca 0.26 -0.15 0.00 0.00 0.00 0.00 0.00 61.98 62.09 2kxy s VAL 61 Cb 0.20 -4.32 0.00 0.00 0.00 0.00 0.00 36.38 32.26 2kxy s VAL 61 CO 0.50 -0.80 0.36 0.35 0.00 0.00 0.00 175.10 175.51 2kxy n THR 62 N 5.80 0.12 -3.80 3.92 -2.24 -1.26 -4.94 114.28 111.88 2kxy n THR 62 Ca -0.03 -0.28 -0.12 0.00 -2.27 0.00 0.00 64.05 61.34 2kxy n THR 62 Cb 0.47 1.35 -0.10 0.00 -2.10 0.00 0.00 70.33 69.94 2kxy n THR 62 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2kxy s GLU 63 N -0.12 0.47 0.22 -0.78 2.12 -1.26 -5.02 118.70 114.33 2kxy s GLU 63 Ca 0.00 -0.04 -0.31 0.00 0.36 0.00 0.00 54.97 54.98 2kxy s GLU 63 Cb 0.00 0.21 -0.14 0.00 0.26 0.00 0.00 34.13 34.46 2kxy s GLU 63 CO 0.00 -0.11 1.29 -0.25 -0.54 0.00 0.00 175.26 175.66 2kxy n ASP 64 N 1.98 2.18 -1.91 -1.70 8.00 -1.26 -4.84 116.55 118.99 2kxy n ASP 64 Ca -0.18 1.15 -0.01 0.00 0.71 0.00 0.00 54.79 56.45 2kxy n ASP 64 Cb 0.57 -1.35 0.01 0.00 -0.02 0.00 0.00 41.12 40.33 2kxy n ASP 64 CO 0.00 0.00 0.00 1.07 -0.39 0.00 0.00 177.20 177.88 2kxy n THR 65 N 1.59 0.00 -3.73 -3.53 5.66 -1.13 -5.05 114.28 108.09 2kxy n THR 65 Ca 0.12 -0.24 -0.14 0.00 -3.05 0.00 0.00 64.05 60.75 2kxy n THR 65 Cb 0.29 0.32 -0.09 0.00 -1.55 0.00 0.00 70.33 69.30 2kxy n THR 65 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 2kxy s SER 66 N -1.97 -0.27 -0.02 1.09 1.04 -1.26 -1.27 113.70 111.04 2kxy s SER 66 Ca 0.09 0.25 -0.05 0.00 0.48 0.00 0.00 55.95 56.72 2kxy s SER 66 Cb -0.01 0.40 0.01 0.00 0.10 0.00 0.00 66.02 66.51 2kxy s SER 66 CO 0.02 -0.43 0.11 -1.59 0.98 0.00 0.00 173.24 172.34 2kxy s LYS 67 N -1.12 0.27 -0.01 4.02 -2.85 -1.14 -5.03 119.74 113.89 2kxy s LYS 67 Ca -0.12 -0.09 -0.24 0.00 -1.00 0.00 0.00 55.97 54.53 2kxy s LYS 67 Cb -0.04 0.12 -0.05 0.00 -2.06 0.00 0.00 37.83 35.80 2kxy s LYS 67 CO 0.04 -0.05 0.73 -0.08 0.10 0.00 0.00 175.35 176.09 2kxy s THR 68 N -0.55 4.89 -0.20 3.79 -1.32 -1.26 -3.74 115.64 117.26 2kxy s THR 68 Ca -0.06 1.52 -0.01 0.00 -1.21 0.00 0.00 61.69 61.92 2kxy s THR 68 Cb -0.04 -4.07 0.00 0.00 -1.51 0.00 0.00 72.50 66.89 2kxy s THR 68 CO 0.00 0.31 -0.12 -0.76 -2.21 0.00 0.00 174.62 171.85 2kxy s LEU 69 N 0.33 2.51 0.01 9.08 1.43 -1.23 -5.03 118.68 125.78 2kxy s LEU 69 Ca 0.38 -0.51 -0.25 0.00 -1.03 0.00 0.00 54.13 52.71 2kxy s LEU 69 Cb -0.19 -1.60 -0.05 0.00 0.03 0.00 0.00 46.19 44.38 2kxy s LEU 69 CO 0.20 0.00 0.76 -1.83 0.23 0.00 0.00 176.35 175.72 2kxy s GLU 70 N 1.32 4.48 -0.26 1.70 -1.05 -1.26 -3.95 118.70 119.69 2kxy s GLU 70 Ca 0.04 1.04 -0.03 0.00 -0.15 0.00 0.00 54.97 55.88 2kxy s GLU 70 Cb -0.14 -3.39 0.02 0.00 -0.44 0.00 0.00 34.13 30.18 2kxy s GLU 70 CO -0.07 0.20 -0.03 -0.51 0.95 0.00 0.00 175.26 175.80 2kxy s LEU 71 N 0.24 3.32 0.06 1.83 1.43 -0.94 -5.04 118.68 119.58 2kxy s LEU 71 Ca 0.39 -0.82 0.03 0.00 -1.03 0.00 0.00 54.13 52.70 2kxy s LEU 71 Cb -0.20 -1.71 -0.03 0.00 0.03 0.00 0.00 46.19 44.28 2kxy s LEU 71 CO 0.22 -0.14 -0.10 -0.54 0.23 0.00 0.00 176.35 176.03 2kxy s LYS 72 N 1.37 0.67 -0.08 1.70 1.02 -1.26 -4.70 119.74 118.47 2kxy s LYS 72 Ca 0.01 -0.91 -0.11 0.00 0.02 0.00 0.00 55.97 54.98 2kxy s LYS 72 Cb -0.17 -0.47 0.03 0.00 -0.52 0.00 0.00 37.83 36.70 2kxy s LYS 72 CO -0.03 0.09 0.29 0.00 -0.92 0.00 0.00 175.35 174.78 2kxy s ALA 73 N -1.65 -0.72 -0.30 5.17 0.00 -1.26 -5.08 121.76 117.91 2kxy s ALA 73 Ca -0.04 0.62 -0.25 0.00 0.00 0.00 0.00 51.96 52.29 2kxy s ALA 73 Cb -0.08 -0.28 0.00 0.00 0.00 0.00 0.00 23.12 22.76 2kxy s ALA 73 CO 0.01 -0.18 0.84 -1.21 0.00 0.00 0.00 175.76 175.22 2kxy s GLU 74 N -0.40 4.01 0.00 0.00 2.02 -1.26 -3.68 118.70 119.39 2kxy s GLU 74 Ca -0.05 0.72 0.00 0.00 0.02 0.00 0.00 54.97 55.66 2kxy s GLU 74 Cb -0.03 -3.72 0.00 0.00 0.10 0.00 0.00 34.13 30.48 2kxy s GLU 74 CO 0.02 -0.70 0.00 0.41 0.02 0.00 0.00 175.26 175.01 2kxy n GLY 75 N 4.08 2.17 3.23 -1.39 0.00 -1.26 -5.07 105.19 106.95 2kxy n GLY 75 Ca 0.05 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.94 2kxy n GLY 75 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kxy s VAL 76 N -2.07 0.95 -0.36 1.61 -7.23 -1.24 -4.36 120.40 107.69 2kxy s VAL 76 Ca 0.00 -2.01 -0.11 0.00 -1.81 0.00 0.00 61.98 58.05 2kxy s VAL 76 Cb 0.00 -1.87 0.02 0.00 0.56 0.00 0.00 36.38 35.09 2kxy s VAL 76 CO 0.00 -0.72 0.21 -0.89 -0.31 0.00 0.00 175.10 173.39 2kxy s THR 77 N -3.47 4.71 -0.13 5.32 2.01 0.01 -4.57 115.64 119.52 2kxy s THR 77 Ca 0.17 -0.70 -0.19 0.00 0.31 0.00 0.00 61.69 61.28 2kxy s THR 77 Cb 0.04 -3.57 -0.04 0.00 0.01 0.00 0.00 72.50 68.94 2kxy s THR 77 CO -0.00 -0.17 0.52 -0.69 -0.69 0.00 0.00 174.62 173.59 2kxy s VAL 78 N 1.59 5.15 -0.09 3.82 1.01 -1.26 -2.47 120.40 128.15 2kxy s VAL 78 Ca 0.03 1.02 -0.13 0.00 0.00 0.00 0.00 61.98 62.90 2kxy s VAL 78 Cb -0.19 -3.85 0.03 0.00 0.00 0.00 0.00 36.38 32.37 2kxy s VAL 78 CO 0.07 0.28 0.34 0.00 0.00 0.00 0.00 175.10 175.79 2kxy s GLN 79 N 0.89 0.50 0.00 2.72 -2.07 -1.11 -4.09 119.66 116.50 2kxy s GLN 79 Ca 0.27 0.26 0.20 0.00 -1.82 0.00 0.00 55.36 54.27 2kxy s GLN 79 Cb -0.15 0.24 1.18 0.00 -1.09 0.00 0.00 33.01 33.18 2kxy s GLN 79 CO 0.11 -0.10 1.61 -0.35 -1.32 0.00 0.00 175.29 175.24 2kxy n PRO 80 N 2.33 0.56 -1.68 9.60 -0.04 -1.26 -3.10 135.00 141.41 2kxy n PRO 80 Ca -0.16 0.02 -0.17 0.00 -0.04 0.00 0.00 63.50 63.15 2kxy n PRO 80 Cb 0.57 -1.50 -0.06 0.00 -0.04 0.00 0.00 33.50 32.47 2kxy n PRO 80 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2kxy n SER 81 N -1.06 -4.54 -3.91 3.54 2.88 -1.26 -4.94 113.62 104.32 2kxy n SER 81 Ca 0.14 0.35 -0.14 0.00 -1.33 0.00 0.00 58.87 57.89 2kxy n SER 81 Cb 0.09 -4.04 -0.14 0.00 -0.75 0.00 0.00 64.21 59.36 2kxy n SER 81 CO 0.00 0.00 0.00 0.42 -1.23 0.00 0.00 175.04 174.23 2kxy s THR 82 N -2.51 0.20 0.04 2.46 -4.23 -1.26 -2.21 115.64 108.13 2kxy s THR 82 Ca 0.00 -0.10 -0.12 0.00 -1.18 0.00 0.00 61.69 60.29 2kxy s THR 82 Cb 0.00 -0.18 0.01 0.00 1.34 0.00 0.00 72.50 73.67 2kxy s THR 82 CO 0.00 0.06 0.27 0.68 -0.54 0.00 0.00 174.62 175.09 2kxy s VAL 83 N -0.02 0.09 -0.16 2.29 -7.23 -1.25 -5.05 120.40 109.07 2kxy s VAL 83 Ca 0.01 -0.75 -0.07 0.00 -1.81 0.00 0.00 61.98 59.36 2kxy s VAL 83 Cb -0.02 -0.92 -0.04 0.00 0.56 0.00 0.00 36.38 35.96 2kxy s VAL 83 CO -0.00 -0.41 0.07 -0.54 -0.31 0.00 0.00 175.10 173.90 2kxy s LYS 84 N -2.53 3.79 -0.09 4.82 -0.14 -1.26 -3.57 119.74 120.77 2kxy s LYS 84 Ca -0.05 -0.31 0.01 0.00 -1.36 0.00 0.00 55.97 54.26 2kxy s LYS 84 Cb -0.01 -3.17 0.02 0.00 -1.68 0.00 0.00 37.83 32.99 2kxy s LYS 84 CO -0.03 0.40 -0.10 0.08 -0.76 0.00 0.00 175.35 174.93 2kxy s VAL 85 N 0.01 1.10 -0.22 3.17 1.01 -1.25 -4.12 120.40 120.11 2kxy s VAL 85 Ca 0.06 -0.41 -0.09 0.00 0.00 0.00 0.00 61.98 61.55 2kxy s VAL 85 Cb -0.12 -1.05 -0.04 0.00 0.00 0.00 0.00 36.38 35.16 2kxy s VAL 85 CO 0.01 0.36 0.11 0.54 0.00 0.00 0.00 175.10 176.12 2kxy s ASN 86 N 1.11 5.80 -0.34 3.32 2.20 -1.21 -2.87 114.94 122.94 2kxy s ASN 86 Ca -0.06 0.05 -0.08 0.00 -0.94 0.00 0.00 52.86 51.83 2kxy s ASN 86 Cb -0.14 -2.03 0.03 0.00 -2.00 0.00 0.00 41.25 37.10 2kxy s ASN 86 CO -0.02 0.08 0.13 -0.76 -2.94 0.00 0.00 177.10 173.60 2kxy s LEU 87 N 0.94 4.34 -0.19 3.54 1.43 -0.39 -2.96 118.68 125.38 2kxy s LEU 87 Ca 0.06 -0.99 -0.15 0.00 -1.03 0.00 0.00 54.13 52.02 2kxy s LEU 87 Cb -0.13 -1.92 -0.04 0.00 0.03 0.00 0.00 46.19 44.12 2kxy s LEU 87 CO 0.03 -0.31 0.34 -0.54 0.23 0.00 0.00 176.35 176.10 2kxy s LYS 88 N 1.48 4.19 -0.08 1.70 1.02 -0.70 -2.85 119.74 124.49 2kxy s LYS 88 Ca 0.01 0.12 -0.12 0.00 0.02 0.00 0.00 55.97 56.00 2kxy s LYS 88 Cb -0.19 -3.51 -0.05 0.00 -0.52 0.00 0.00 37.83 33.57 2kxy s LYS 88 CO 0.04 0.05 0.28 0.14 -0.92 0.00 0.00 175.35 174.94 2kxy s VAL 89 N 1.05 5.27 -0.32 3.17 -7.23 -1.26 -2.70 120.40 118.38 2kxy s VAL 89 Ca 0.17 0.53 -0.12 0.00 -1.81 0.00 0.00 61.98 60.75 2kxy s VAL 89 Cb -0.14 -3.58 -0.02 0.00 0.56 0.00 0.00 36.38 33.20 2kxy s VAL 89 CO 0.07 0.55 0.22 -0.89 -0.31 0.00 0.00 175.10 174.73 2kxy s THR 90 N -0.69 5.20 -0.02 5.32 2.01 -0.77 -4.90 115.64 121.79 2kxy s THR 90 Ca 0.19 -0.16 -0.29 0.00 0.31 0.00 0.00 61.69 61.74 2kxy s THR 90 Cb -0.14 -3.62 -0.03 0.00 0.01 0.00 0.00 72.50 68.72 2kxy s THR 90 CO 0.08 0.06 0.94 -1.10 -0.69 0.00 0.00 174.62 173.90 2kxy s GLN 91 N 1.72 4.53 0.31 4.92 -1.52 -1.26 -1.48 119.66 126.87 2kxy s GLN 91 Ca 0.06 1.34 -0.29 0.00 -1.95 0.00 0.00 55.36 54.52 2kxy s GLN 91 Cb -0.17 -3.46 -0.13 0.00 -0.22 0.00 0.00 33.01 29.03 2kxy s GLN 91 CO 0.10 -0.05 1.30 0.36 -0.25 0.00 0.00 175.29 176.74 2kxy n LYS 92 N 3.97 2.02 0.00 2.91 2.85 -1.03 -4.84 118.16 124.05 2kxy n LYS 92 Ca 0.05 0.71 0.12 0.00 -1.05 0.00 0.00 58.31 58.14 2kxy n LYS 92 Cb 0.51 -2.30 0.17 0.00 -0.65 0.00 0.00 35.03 32.77 2kxy n LYS 92 CO 0.00 0.00 0.00 1.28 -0.05 0.00 0.00 177.40 178.63 2kxy n LEU 93 N 1.23 1.43 -3.59 -5.58 4.77 -1.26 -4.95 117.00 109.06 2kxy n LEU 93 Ca 0.07 -0.48 -0.09 0.00 -0.03 0.00 0.00 56.01 55.48 2kxy n LEU 93 Cb 0.34 -0.07 -0.05 0.00 -2.33 0.00 0.00 43.42 41.31 2kxy n LEU 93 CO 0.62 0.27 0.82 -0.70 -1.33 0.00 0.00 177.39 177.08 2kxy s GLU 94 N -2.55 0.53 0.10 3.23 2.12 -1.26 -5.14 118.70 115.73 2kxy s GLU 94 Ca 0.20 0.13 -0.31 0.00 0.36 0.00 0.00 54.97 55.36 2kxy s GLU 94 Cb 0.18 0.25 -0.07 0.00 0.26 0.00 0.00 34.13 34.75 2kxy s GLU 94 CO 0.57 -0.16 1.30 -1.58 -0.54 0.00 0.00 175.26 174.86 2kxy s HIS 95 N -1.08 3.33 -0.36 5.30 5.65 -1.26 -4.97 115.29 121.89 2kxy s HIS 95 Ca -0.00 1.12 -0.02 0.00 0.25 0.00 0.00 55.06 56.41 2kxy s HIS 95 Cb -0.01 -3.57 0.19 0.00 -1.18 0.00 0.00 32.58 28.01 2kxy s HIS 95 CO 0.00 -1.89 0.87 -1.58 -0.65 0.00 0.00 174.74 171.50 2kxy s HIS 96 N 0.96 -0.94 0.48 3.88 5.04 -1.26 -5.15 115.29 118.29 2kxy s HIS 96 Ca 0.61 0.13 -0.23 0.00 -1.54 0.00 0.00 55.06 54.03 2kxy s HIS 96 Cb -0.34 0.17 -0.07 0.00 0.04 0.00 0.00 32.58 32.39 2kxy s HIS 96 CO 0.31 -0.64 1.28 -3.38 -2.34 0.00 0.00 174.74 169.96 2kxy s HIS 97 N 1.89 2.64 -0.27 3.88 -3.43 -1.26 -5.03 115.29 113.70 2kxy s HIS 97 Ca 0.15 1.44 -0.24 0.00 -0.80 0.00 0.00 55.06 55.61 2kxy s HIS 97 Cb 0.00 -3.62 0.08 0.00 -1.43 0.00 0.00 32.58 27.61 2kxy s HIS 97 CO -0.11 -2.20 0.76 -1.58 -2.00 0.00 0.00 174.74 169.60 2kxy s HIS 98 N -1.38 -0.78 0.17 0.38 5.04 -1.26 -5.18 115.29 112.29 2kxy s HIS 98 Ca 0.65 1.85 -0.23 0.00 -1.54 0.00 0.00 55.06 55.79 2kxy s HIS 98 Cb -0.36 0.31 0.07 0.00 0.04 0.00 0.00 32.58 32.64 2kxy s HIS 98 CO 0.44 -0.37 0.63 -3.38 -2.34 0.00 0.00 174.74 169.71 2kxy s HIS 99 N 0.48 -0.49 -2.00 3.88 -3.43 -1.26 -5.14 115.29 107.34 2kxy s HIS 99 Ca -0.01 0.25 0.01 0.00 -0.80 0.00 0.00 55.06 54.52 2kxy s HIS 99 Cb -0.05 0.58 0.09 0.00 -1.43 0.00 0.00 32.58 31.76 2kxy s HIS 99 CO -0.02 -0.89 0.58 -2.39 -2.00 0.00 0.00 174.74 170.02