#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kxy h ILE 2 N 0.00 1.22 -0.80 -0.18 1.08 -2.02 -2.89 117.51 113.92 2kxy h ILE 2 Ca 0.00 -0.71 0.03 0.00 -0.39 0.00 0.00 64.86 63.78 2kxy h ILE 2 Cb 0.00 0.76 -0.05 0.00 -3.07 0.00 0.00 36.82 34.46 2kxy h ILE 2 CO 0.00 0.26 0.52 0.28 -0.69 0.00 0.00 178.15 178.52 2kxy h SER 3 N 0.66 0.86 -4.01 1.72 0.02 -2.04 -3.43 113.55 107.34 2kxy h SER 3 Ca 0.16 -0.01 -0.50 0.00 -0.84 0.00 0.00 61.79 60.60 2kxy h SER 3 Cb 0.24 -0.20 0.06 0.00 0.14 0.00 0.00 62.40 62.64 2kxy h SER 3 CO -0.01 0.60 0.47 -0.76 -1.14 0.00 0.00 176.83 175.99 2kxy s LEU 4 N -10.16 3.98 -0.51 5.07 1.43 -1.09 -4.19 118.68 113.21 2kxy s LEU 4 Ca -0.13 2.25 -0.18 0.00 -1.03 0.00 0.00 54.13 55.04 2kxy s LEU 4 Cb 0.16 -4.29 0.02 0.00 0.03 0.00 0.00 46.19 42.11 2kxy s LEU 4 CO 0.78 -0.91 0.63 0.54 0.23 0.00 0.00 176.35 177.63 2kxy n ARG 5 N -0.57 -2.05 -1.99 1.70 1.74 -1.26 -4.66 116.66 109.57 2kxy n ARG 5 Ca 0.08 1.77 -0.41 0.00 -0.77 0.00 0.00 57.85 58.52 2kxy n ARG 5 Cb 0.49 -4.65 -0.02 0.00 -1.02 0.00 0.00 32.46 27.26 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 -2.80 4.25 0.06 5.56 1.02 -1.26 -5.02 119.74 121.56 2kxy s LYS 6 Ca 0.22 2.34 0.06 0.00 0.02 0.00 0.00 55.97 58.61 2kxy s LYS 6 Cb -0.05 -3.08 -0.04 0.00 -0.52 0.00 0.00 37.83 34.14 2kxy s LYS 6 CO 0.80 -0.41 -0.10 -0.51 -0.92 0.00 0.00 175.35 174.20 2kxy s LEU 7 N -0.76 3.00 0.00 3.17 1.43 -1.26 -5.13 118.68 119.13 2kxy s LEU 7 Ca 0.57 -0.32 -0.12 0.00 -1.03 0.00 0.00 54.13 53.23 2kxy s LEU 7 Cb -0.43 -1.78 0.01 0.00 0.03 0.00 0.00 46.19 44.03 2kxy s LEU 7 CO 0.47 0.22 0.25 -0.94 0.23 0.00 0.00 176.35 176.58 2kxy s SER 8 N -1.84 -0.10 0.16 2.29 1.04 -1.26 -4.02 113.70 109.97 2kxy s SER 8 Ca 0.19 -0.08 -0.08 0.00 0.48 0.00 0.00 55.95 56.46 2kxy s SER 8 Cb -0.11 0.28 -0.01 0.00 0.10 0.00 0.00 66.02 66.28 2kxy s SER 8 CO 0.10 -0.46 0.25 -0.54 0.98 0.00 0.00 173.24 173.58 2kxy s LYS 9 N -1.62 1.12 -0.09 4.02 -0.14 -1.06 -5.00 119.74 116.97 2kxy s LYS 9 Ca -0.12 -1.20 0.01 0.00 -1.36 0.00 0.00 55.97 53.30 2kxy s LYS 9 Cb -0.05 0.36 -0.02 0.00 -1.68 0.00 0.00 37.83 36.44 2kxy s LYS 9 CO 0.02 -0.40 -0.10 -1.54 -0.76 0.00 0.00 175.35 172.57 2kxy s SER 10 N -2.97 4.36 -0.31 2.83 1.04 -1.26 -2.00 113.70 115.39 2kxy s SER 10 Ca 0.18 -0.15 -0.02 0.00 0.48 0.00 0.00 55.95 56.44 2kxy s SER 10 Cb 0.04 -1.28 0.10 0.00 0.10 0.00 0.00 66.02 64.99 2kxy s SER 10 CO -0.00 0.28 0.11 0.68 0.98 0.00 0.00 173.24 175.30 2kxy s VAL 11 N -0.35 0.61 0.58 5.02 -7.23 -1.21 -5.04 120.40 112.78 2kxy s VAL 11 Ca 0.04 -1.27 -0.20 0.00 -1.81 0.00 0.00 61.98 58.75 2kxy s VAL 11 Cb -0.12 -1.47 -0.04 0.00 0.56 0.00 0.00 36.38 35.30 2kxy s VAL 11 CO 0.02 -0.71 1.17 -2.65 -0.31 0.00 0.00 175.10 172.63 2kxy n PRO 12 N 4.89 1.23 -3.04 4.82 -0.02 -1.26 -4.02 135.00 137.60 2kxy n PRO 12 Ca -0.02 0.47 -0.40 0.00 -2.02 0.00 0.00 63.50 61.53 2kxy n PRO 12 Cb 0.42 -2.38 -0.05 0.00 -0.02 0.00 0.00 33.50 31.47 2kxy n PRO 12 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 2kxy s VAL 13 N -1.39 4.89 -0.19 -1.45 1.01 0.82 -3.07 120.40 121.01 2kxy s VAL 13 Ca 0.75 1.49 -0.02 0.00 0.00 0.00 0.00 61.98 64.20 2kxy s VAL 13 Cb -0.42 -4.05 -0.01 0.00 0.00 0.00 0.00 36.38 31.90 2kxy s VAL 13 CO 0.47 0.33 -0.08 -0.75 0.00 0.00 0.00 175.10 175.06 2kxy s LYS 14 N 0.26 3.35 -0.14 2.72 2.20 0.29 -4.95 119.74 123.47 2kxy s LYS 14 Ca 0.37 -0.66 -0.13 0.00 -0.36 0.00 0.00 55.97 55.19 2kxy s LYS 14 Cb -0.19 -2.85 -0.05 0.00 -1.51 0.00 0.00 37.83 33.23 2kxy s LYS 14 CO 0.20 -0.06 0.29 -0.51 -0.36 0.00 0.00 175.35 174.91 2kxy s LEU 15 N 1.08 4.27 -0.28 5.43 1.02 -1.26 -1.53 118.68 127.42 2kxy s LEU 15 Ca 0.00 0.54 0.03 0.00 0.02 0.00 0.00 54.13 54.73 2kxy s LEU 15 Cb -0.15 -2.36 0.07 0.00 0.02 0.00 0.00 46.19 43.77 2kxy s LEU 15 CO -0.01 0.14 -0.07 -0.70 0.02 0.00 0.00 176.35 175.73 2kxy s GLU 16 N 0.22 2.06 0.11 1.70 2.12 -1.24 -4.98 118.70 118.69 2kxy s GLU 16 Ca 0.17 -1.47 -0.31 0.00 0.36 0.00 0.00 54.97 53.72 2kxy s GLU 16 Cb -0.13 -2.96 -0.08 0.00 0.26 0.00 0.00 34.13 31.22 2kxy s GLU 16 CO 0.05 -0.65 1.42 -0.48 -0.54 0.00 0.00 175.26 175.05 2kxy s LEU 17 N 1.06 4.37 0.00 2.70 0.05 -1.26 -3.50 118.68 122.09 2kxy s LEU 17 Ca -0.04 2.35 0.04 0.00 0.05 0.00 0.00 54.13 56.52 2kxy s LEU 17 Cb -0.20 -3.58 -0.01 0.00 -2.05 0.00 0.00 46.19 40.35 2kxy s LEU 17 CO -0.06 -0.69 -0.12 0.42 -0.55 0.00 0.00 176.35 175.35 2kxy s THR 18 N 1.29 0.96 0.00 5.48 -4.23 -1.23 -4.99 115.64 112.92 2kxy s THR 18 Ca 0.66 -0.64 0.00 0.00 -1.18 0.00 0.00 61.69 60.52 2kxy s THR 18 Cb -0.37 -0.83 0.00 0.00 1.34 0.00 0.00 72.50 72.64 2kxy s THR 18 CO 0.30 0.18 0.00 0.61 -0.54 0.00 0.00 174.62 175.17 2kxy n GLY 19 N 2.53 2.31 3.75 3.99 0.00 -1.26 -2.98 105.19 113.54 2kxy n GLY 19 Ca -0.15 -2.08 -0.39 0.00 0.00 0.00 0.00 46.02 43.40 2kxy n GLY 19 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kxy s ASP 20 N 0.00 7.12 0.29 1.61 1.01 -1.26 -4.90 116.67 120.55 2kxy s ASP 20 Ca 0.00 1.34 -0.29 0.00 0.71 0.00 0.00 52.55 54.31 2kxy s ASP 20 Cb 0.00 -2.43 -0.10 0.00 1.01 0.00 0.00 42.92 41.40 2kxy s ASP 20 CO 0.00 0.05 1.39 -0.54 0.21 0.00 0.00 175.17 176.28 2kxy s LYS 21 N -0.12 4.28 1.27 8.23 1.02 -1.26 -4.37 119.74 128.79 2kxy s LYS 21 Ca 0.36 2.30 -0.17 0.00 0.02 0.00 0.00 55.97 58.48 2kxy s LYS 21 Cb -0.20 -3.08 0.32 0.00 -0.52 0.00 0.00 37.83 34.35 2kxy s LYS 21 CO 0.21 -0.35 0.99 0.00 -0.92 0.00 0.00 175.35 175.28 2kxy s ALA 22 N -0.56 -0.57 -0.22 5.17 0.00 -1.26 -4.95 121.76 119.38 2kxy s ALA 22 Ca 0.55 -0.44 0.18 0.00 0.00 0.00 0.00 51.96 52.25 2kxy s ALA 22 Cb -0.42 -3.11 0.05 0.00 0.00 0.00 0.00 23.12 19.64 2kxy s ALA 22 CO 0.49 -4.13 1.23 1.03 0.00 0.00 0.00 175.76 174.38 2kxy h SER 23 N -2.93 0.00 0.79 0.00 0.87 -1.99 -3.31 113.55 106.98 2kxy h SER 23 Ca -0.55 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.01 2kxy h SER 23 Cb 1.34 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.30 2kxy h SER 23 CO 0.43 0.33 -0.58 -0.46 -0.53 0.00 0.00 176.83 176.02 2kxy n ASN 24 N -3.00 0.63 -4.62 6.23 6.94 -1.26 -4.86 115.26 115.32 2kxy n ASN 24 Ca -0.01 0.05 -0.36 0.00 -0.02 0.00 0.00 54.58 54.24 2kxy n ASN 24 Cb 0.69 0.16 -0.10 0.00 -2.36 0.00 0.00 39.78 38.17 2kxy n ASN 24 CO 0.00 0.00 0.00 0.54 -1.03 0.00 0.00 177.26 176.77 2kxy s VAL 25 N -3.12 4.99 -0.06 3.53 0.11 -1.25 -3.97 120.40 120.63 2kxy s VAL 25 Ca 0.08 0.05 0.11 0.00 -2.93 0.00 0.00 61.98 59.29 2kxy s VAL 25 Cb 0.14 -3.30 -0.23 0.00 -1.53 0.00 0.00 36.38 31.46 2kxy s VAL 25 CO 0.71 0.39 0.58 -0.24 -3.33 0.00 0.00 175.10 173.21 2kxy n SER 26 N 4.11 0.93 -3.45 3.54 2.88 -0.93 -4.66 113.62 116.05 2kxy n SER 26 Ca -0.16 0.36 -0.13 0.00 -1.33 0.00 0.00 58.87 57.61 2kxy n SER 26 Cb 0.52 -0.06 -0.03 0.00 -0.75 0.00 0.00 64.21 63.89 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 -6.14 -0.57 -0.03 -3.46 0.15 -1.26 -5.07 113.70 97.32 2kxy s SER 27 Ca -0.07 0.12 0.04 0.00 0.70 0.00 0.00 55.95 56.74 2kxy s SER 27 Cb 0.08 0.58 -0.00 0.00 -1.71 0.00 0.00 66.02 64.97 2kxy s SER 27 CO 0.82 -0.90 -0.15 -0.63 1.20 0.00 0.00 173.24 173.58 2kxy s ILE 28 N -3.27 1.24 0.10 6.45 1.01 -1.26 -2.53 121.20 122.93 2kxy s ILE 28 Ca -0.01 -0.62 0.05 0.00 0.00 0.00 0.00 60.65 60.07 2kxy s ILE 28 Cb -0.01 -1.06 -0.03 0.00 0.01 0.00 0.00 42.46 41.37 2kxy s ILE 28 CO -0.09 0.36 -0.13 -0.55 0.00 0.00 0.00 174.94 174.53 2kxy s SER 29 N -0.01 1.78 0.05 3.58 0.15 -1.08 -5.05 113.70 113.12 2kxy s SER 29 Ca -0.02 -0.75 -0.10 0.00 0.70 0.00 0.00 55.95 55.79 2kxy s SER 29 Cb -0.10 -0.05 0.01 0.00 -1.71 0.00 0.00 66.02 64.17 2kxy s SER 29 CO 0.01 -0.15 0.21 -0.72 1.20 0.00 0.00 173.24 173.80 2kxy s TYR 30 N -1.91 0.05 0.09 3.44 -0.85 -1.26 -1.67 117.35 115.23 2kxy s TYR 30 Ca 0.05 -0.29 -0.08 0.00 -0.52 0.00 0.00 57.07 56.23 2kxy s TYR 30 Cb -0.06 -0.01 -0.00 0.00 0.38 0.00 0.00 41.96 42.26 2kxy s TYR 30 CO 0.02 -0.46 0.18 -1.12 -1.52 0.00 0.00 175.55 172.65 2kxy s SER 31 N -2.20 0.14 -0.00 -0.18 0.01 -1.14 -5.04 113.70 105.28 2kxy s SER 31 Ca -0.04 -0.67 -0.01 0.00 1.31 0.00 0.00 55.95 56.54 2kxy s SER 31 Cb -0.00 0.33 -0.00 0.00 0.21 0.00 0.00 66.02 66.56 2kxy s SER 31 CO -0.05 -0.72 0.02 0.72 0.41 0.00 0.00 173.24 173.62 2kxy s PHE 32 N -3.87 0.05 0.22 2.43 -0.12 -1.26 -3.08 117.98 112.35 2kxy s PHE 32 Ca 0.05 -0.09 0.02 0.00 -0.05 0.00 0.00 56.93 56.86 2kxy s PHE 32 Cb 0.05 -0.04 0.19 0.00 -0.63 0.00 0.00 43.02 42.59 2kxy s PHE 32 CO -0.11 -0.07 1.53 -0.44 -0.05 0.00 0.00 175.22 176.08 2kxy h ASP 33 N 5.63 0.40 0.00 1.98 3.32 -2.01 -3.42 116.42 122.32 2kxy h ASP 33 Ca -0.27 -0.22 0.00 0.00 0.02 0.00 0.00 57.03 56.56 2kxy h ASP 33 Cb 1.21 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 40.64 2kxy h ASP 33 CO 0.47 0.90 -0.24 0.54 -1.72 0.00 0.00 179.24 179.19 2kxy n ARG 34 N -3.90 0.00 -1.81 3.56 1.74 -1.26 -5.03 116.66 109.96 2kxy n ARG 34 Ca -0.03 0.00 -0.21 0.00 -0.77 0.00 0.00 57.85 56.84 2kxy n ARG 34 Cb 0.62 -0.30 -0.07 0.00 -1.02 0.00 0.00 32.46 31.70 2kxy n ARG 34 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2kxy n GLY 35 N 2.57 1.33 3.24 -0.13 0.00 -1.26 -4.95 105.19 105.98 2kxy n GLY 35 Ca 0.00 -0.01 -0.13 0.00 0.00 0.00 0.00 46.02 45.88 2kxy n GLY 35 CO 0.00 0.00 0.00 -2.38 0.00 0.00 0.00 173.32 170.94 2kxy s HIS 36 N -2.84 -0.41 0.24 1.61 -3.43 -1.26 -0.13 115.29 109.07 2kxy s HIS 36 Ca 0.00 0.98 0.06 0.00 -0.80 0.00 0.00 55.06 55.30 2kxy s HIS 36 Cb 0.00 0.14 -0.05 0.00 -1.43 0.00 0.00 32.58 31.24 2kxy s HIS 36 CO 0.00 -0.20 -0.07 0.54 -2.00 0.00 0.00 174.74 173.01 2kxy s VAL 37 N 0.34 1.46 -0.18 -5.38 0.11 -1.26 -5.01 120.40 110.49 2kxy s VAL 37 Ca -0.01 -2.12 -0.09 0.00 -2.93 0.00 0.00 61.98 56.83 2kxy s VAL 37 Cb -0.03 -2.26 -0.05 0.00 -1.53 0.00 0.00 36.38 32.51 2kxy s VAL 37 CO -0.01 -0.43 0.13 -0.89 -3.33 0.00 0.00 175.10 170.57 2kxy s THR 38 N -3.14 5.40 -0.09 5.04 2.01 -1.25 -3.33 115.64 120.27 2kxy s THR 38 Ca 0.26 0.18 0.02 0.00 0.31 0.00 0.00 61.69 62.46 2kxy s THR 38 Cb 0.03 -3.43 -0.02 0.00 0.01 0.00 0.00 72.50 69.09 2kxy s THR 38 CO 0.09 0.49 -0.15 0.27 -0.69 0.00 0.00 174.62 174.62 2kxy s ILE 39 N -0.00 2.93 -0.06 1.82 -4.36 -0.85 -3.23 121.20 117.46 2kxy s ILE 39 Ca 0.10 -0.74 0.04 0.00 -0.26 0.00 0.00 60.65 59.79 2kxy s ILE 39 Cb -0.11 -2.18 -0.00 0.00 1.25 0.00 0.00 42.46 41.41 2kxy s ILE 39 CO -0.00 0.56 -0.19 -0.69 0.24 0.00 0.00 174.94 174.85 2kxy s VAL 40 N -0.12 1.59 -4.03 8.37 1.01 -0.86 -2.56 120.40 123.80 2kxy s VAL 40 Ca -0.02 -0.78 0.00 0.00 0.00 0.00 0.00 61.98 61.18 2kxy s VAL 40 Cb -0.14 -1.37 0.00 0.00 0.00 0.00 0.00 36.38 34.87 2kxy s VAL 40 CO 0.04 0.45 0.00 0.61 0.00 0.00 0.00 175.10 176.20 2kxy n GLY 41 N 3.29 -0.53 3.77 4.51 0.00 -1.26 0.44 105.19 115.41 2kxy n GLY 41 Ca -0.19 -0.83 -0.38 0.00 0.00 0.00 0.00 46.02 44.63 2kxy n GLY 41 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kxy s SER 42 N -4.00 6.29 0.35 1.61 0.01 -1.26 -4.69 113.70 112.01 2kxy s SER 42 Ca 0.00 2.34 0.05 0.00 1.31 0.00 0.00 55.95 59.65 2kxy s SER 42 Cb 0.00 -2.61 0.65 0.00 0.21 0.00 0.00 66.02 64.28 2kxy s SER 42 CO 0.00 -0.84 1.92 -0.61 0.41 0.00 0.00 173.24 174.12 2kxy h GLN 43 N 2.27 0.54 -0.78 12.44 5.75 -1.97 -2.61 115.11 130.76 2kxy h GLN 43 Ca -0.49 -0.09 -0.01 0.00 -0.15 0.00 0.00 58.65 57.90 2kxy h GLN 43 Cb 1.24 -0.09 -0.04 0.00 1.07 0.00 0.00 27.48 29.67 2kxy h GLN 43 CO 0.61 0.51 0.43 0.93 -2.65 0.00 0.00 178.83 178.66 2kxy h GLU 44 N 0.53 1.09 -0.60 1.69 5.08 -2.00 -2.05 114.58 118.32 2kxy h GLU 44 Ca 0.12 -0.13 -0.05 0.00 -1.00 0.00 0.00 59.36 58.30 2kxy h GLU 44 Cb 0.23 -0.21 -0.03 0.00 0.50 0.00 0.00 28.75 29.24 2kxy h GLU 44 CO -0.00 0.80 0.15 0.00 -1.00 0.00 0.00 179.01 178.97 2kxy h ALA 45 N 1.22 1.14 -0.69 3.43 0.00 -1.82 -2.63 119.26 119.91 2kxy h ALA 45 Ca 0.27 -0.21 -0.07 0.00 0.00 0.00 0.00 54.91 54.90 2kxy h ALA 45 Cb 0.03 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.55 2kxy h ALA 45 CO -0.04 0.58 0.15 0.52 0.00 0.00 0.00 179.25 180.45 2kxy h MET 46 N 0.89 1.12 -0.06 0.00 2.86 -1.27 -2.53 114.93 115.94 2kxy h MET 46 Ca 0.19 -0.28 -0.04 0.00 -2.06 0.00 0.00 59.70 57.51 2kxy h MET 46 Cb 0.31 -0.14 -0.01 0.00 0.06 0.00 0.00 31.60 31.82 2kxy h MET 46 CO -0.00 1.00 -0.15 -0.44 1.06 0.00 0.00 176.91 178.37 2kxy h ASP 47 N 1.05 0.09 -0.12 1.22 3.32 -1.03 -2.71 116.42 118.24 2kxy h ASP 47 Ca 0.21 -0.02 -0.22 0.00 0.02 0.00 0.00 57.03 57.03 2kxy h ASP 47 Cb 0.40 -0.02 0.01 0.00 0.22 0.00 0.00 39.33 39.94 2kxy h ASP 47 CO 0.01 0.25 -0.77 0.11 -1.72 0.00 0.00 179.24 177.12 2kxy h LYS 48 N 0.09 0.73 -5.89 3.56 1.57 -1.21 -3.42 116.57 111.99 2kxy h LYS 48 Ca 0.02 -0.63 -0.60 0.00 -1.87 0.00 0.00 60.65 57.57 2kxy h LYS 48 Cb 0.33 0.14 -0.09 0.00 0.08 0.00 0.00 32.23 32.69 2kxy h LYS 48 CO 0.02 1.23 0.51 0.42 -0.57 0.00 0.00 179.45 181.07 2kxy s ILE 49 N -3.65 4.74 -0.07 1.86 1.01 -0.98 -4.87 121.20 119.23 2kxy s ILE 49 Ca -0.11 1.39 0.06 0.00 0.00 0.00 0.00 60.65 62.00 2kxy s ILE 49 Cb 0.08 -4.20 -0.09 0.00 0.01 0.00 0.00 42.46 38.26 2kxy s ILE 49 CO 0.89 -0.26 0.17 0.47 0.00 0.00 0.00 174.94 176.21 2kxy n ASP 50 N 6.30 2.79 -3.65 3.58 8.00 -1.26 -4.85 116.55 127.46 2kxy n ASP 50 Ca 0.06 -0.15 -0.01 0.00 0.71 0.00 0.00 54.79 55.39 2kxy n ASP 50 Cb 0.48 1.22 -0.06 0.00 -0.02 0.00 0.00 41.12 42.73 2kxy n ASP 50 CO 0.00 0.00 0.00 -0.94 -0.39 0.00 0.00 177.20 175.87 2kxy s SER 51 N -2.46 -0.26 -0.15 -2.24 1.04 -1.26 -4.70 113.70 103.66 2kxy s SER 51 Ca -0.01 0.44 -0.27 0.00 0.48 0.00 0.00 55.95 56.59 2kxy s SER 51 Cb 0.04 0.93 -0.01 0.00 0.10 0.00 0.00 66.02 67.08 2kxy s SER 51 CO 0.26 -0.07 0.89 -0.63 0.98 0.00 0.00 173.24 174.67 2kxy s ILE 52 N 0.89 4.85 -0.17 -1.02 -1.09 -1.18 -4.91 121.20 118.57 2kxy s ILE 52 Ca -0.05 1.76 -0.19 0.00 -2.23 0.00 0.00 60.65 59.95 2kxy s ILE 52 Cb -0.03 -4.19 -0.04 0.00 -1.58 0.00 0.00 42.46 36.62 2kxy s ILE 52 CO -0.12 0.01 0.51 -0.89 -1.23 0.00 0.00 174.94 173.23 2kxy s THR 53 N 2.14 5.13 -0.39 2.92 2.01 -1.26 -0.55 115.64 125.63 2kxy s THR 53 Ca 0.41 0.97 0.01 0.00 0.31 0.00 0.00 61.69 63.39 2kxy s THR 53 Cb -0.17 -3.84 0.13 0.00 0.01 0.00 0.00 72.50 68.63 2kxy s THR 53 CO 0.14 0.23 0.21 -0.69 -0.69 0.00 0.00 174.62 173.81 2kxy s VAL 54 N 1.28 0.90 0.30 3.82 1.01 -0.58 -4.98 120.40 122.16 2kxy s VAL 54 Ca 0.25 -2.10 -0.23 0.00 0.00 0.00 0.00 61.98 59.90 2kxy s VAL 54 Cb -0.15 -1.65 -0.09 0.00 0.00 0.00 0.00 36.38 34.49 2kxy s VAL 54 CO 0.10 -0.90 0.87 -2.16 0.00 0.00 0.00 175.10 173.01 2kxy s PRO 55 N 0.77 4.43 -0.07 2.72 0.04 -1.26 -3.64 135.00 137.99 2kxy s PRO 55 Ca 0.17 1.14 0.02 0.00 0.04 0.00 0.00 61.00 62.36 2kxy s PRO 55 Cb -0.23 -2.76 0.02 0.00 0.04 0.00 0.00 34.50 31.57 2kxy s PRO 55 CO -0.03 0.28 -0.11 0.08 0.04 0.00 0.00 177.00 177.27 2kxy s VAL 56 N -1.65 1.03 0.02 -0.36 1.01 -1.23 -4.96 120.40 114.26 2kxy s VAL 56 Ca 0.49 -0.41 -0.30 0.00 0.00 0.00 0.00 61.98 61.76 2kxy s VAL 56 Cb -0.17 -0.96 -0.06 0.00 0.00 0.00 0.00 36.38 35.19 2kxy s VAL 56 CO 0.22 0.33 1.49 -0.62 0.00 0.00 0.00 175.10 176.52 2kxy s ASP 57 N 0.79 6.76 -0.01 3.32 -1.08 -1.26 -3.57 116.67 121.62 2kxy s ASP 57 Ca -0.12 2.24 0.21 0.00 -0.52 0.00 0.00 52.55 54.36 2kxy s ASP 57 Cb -0.15 -2.56 -0.26 0.00 -1.46 0.00 0.00 42.92 38.49 2kxy s ASP 57 CO 0.02 -0.78 0.78 2.30 0.52 0.00 0.00 175.17 178.02 2kxy n ILE 58 N 4.70 0.00 -0.29 4.11 -5.35 -1.16 -4.41 119.36 116.96 2kxy n ILE 58 Ca 0.14 -0.14 -0.01 0.00 -0.27 0.00 0.00 62.75 62.47 2kxy n ILE 58 Cb 0.42 0.71 0.17 0.00 -1.74 0.00 0.00 39.64 39.21 2kxy n ILE 58 CO 0.00 0.00 0.00 0.28 -1.76 0.00 0.00 176.55 175.07 2kxy h SER 59 N 0.00 1.01 0.28 7.28 0.02 -1.78 -1.09 113.55 119.26 2kxy h SER 59 Ca 0.00 -0.03 0.00 0.00 -0.84 0.00 0.00 61.79 60.92 2kxy h SER 59 Cb 0.64 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.93 2kxy h SER 59 CO 0.00 0.74 -0.13 0.00 -1.14 0.00 0.00 176.83 176.30 2kxy n GLN 60 N -4.39 0.83 -3.23 3.45 6.02 -1.26 -4.76 117.38 114.04 2kxy n GLN 60 Ca 0.10 -0.35 -0.42 0.00 -0.01 0.00 0.00 57.00 56.31 2kxy n GLN 60 Cb 0.03 -1.49 -0.08 0.00 1.02 0.00 0.00 30.24 29.72 2kxy n GLN 60 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2kxy s VAL 61 N -2.41 4.98 0.00 5.09 1.01 -0.41 -4.85 120.40 123.81 2kxy s VAL 61 Ca 0.30 0.03 0.00 0.00 0.00 0.00 0.00 61.98 62.31 2kxy s VAL 61 Cb 0.20 -4.06 0.00 0.00 0.00 0.00 0.00 36.38 32.52 2kxy s VAL 61 CO 0.47 -0.40 0.43 0.35 0.00 0.00 0.00 175.10 175.94 2kxy n THR 62 N 5.56 0.16 -3.77 3.92 -2.24 -1.26 -4.88 114.28 111.78 2kxy n THR 62 Ca -0.05 -0.37 -0.10 0.00 -2.27 0.00 0.00 64.05 61.27 2kxy n THR 62 Cb 0.48 1.22 -0.05 0.00 -2.10 0.00 0.00 70.33 69.88 2kxy n THR 62 CO 0.00 0.00 0.00 -1.83 -0.57 0.00 0.00 175.07 172.67 2kxy s GLU 63 N -0.16 1.19 0.29 -0.78 -1.05 -1.26 -5.00 118.70 111.92 2kxy s GLU 63 Ca 0.00 -0.90 -0.29 0.00 -0.15 0.00 0.00 54.97 53.63 2kxy s GLU 63 Cb 0.00 0.46 -0.10 0.00 -0.44 0.00 0.00 34.13 34.04 2kxy s GLU 63 CO 0.00 -0.47 1.44 0.34 0.95 0.00 0.00 175.26 177.52 2kxy s ASP 64 N -2.87 6.60 0.22 0.83 2.15 -1.26 -4.71 116.67 117.63 2kxy s ASP 64 Ca 0.09 2.76 -0.21 0.00 0.43 0.00 0.00 52.55 55.62 2kxy s ASP 64 Cb 0.01 -2.64 0.07 0.00 -0.30 0.00 0.00 42.92 40.07 2kxy s ASP 64 CO -0.06 -0.72 0.98 0.28 -0.17 0.00 0.00 175.17 175.48 2kxy s THR 65 N -0.37 0.00 -0.08 1.71 -1.32 -1.19 -5.05 115.64 109.34 2kxy s THR 65 Ca 0.57 -0.68 -0.13 0.00 -1.21 0.00 0.00 61.69 60.23 2kxy s THR 65 Cb -0.43 -2.80 0.03 0.00 -1.51 0.00 0.00 72.50 67.80 2kxy s THR 65 CO 0.48 0.00 0.33 -0.94 -2.21 0.00 0.00 174.62 172.29 2kxy s SER 66 N -3.29 -0.29 -0.03 8.08 1.04 -1.26 -2.02 113.70 115.93 2kxy s SER 66 Ca 0.20 0.44 -0.05 0.00 0.48 0.00 0.00 55.95 57.02 2kxy s SER 66 Cb -0.03 0.54 0.01 0.00 0.10 0.00 0.00 66.02 66.64 2kxy s SER 66 CO 0.06 -0.26 0.12 -0.75 0.98 0.00 0.00 173.24 173.39 2kxy s LYS 67 N -0.46 0.25 0.02 4.02 2.20 -1.22 -5.03 119.74 119.52 2kxy s LYS 67 Ca -0.06 -0.04 -0.28 0.00 -0.36 0.00 0.00 55.97 55.23 2kxy s LYS 67 Cb -0.04 0.11 -0.04 0.00 -1.51 0.00 0.00 37.83 36.35 2kxy s LYS 67 CO 0.02 -0.04 0.90 0.99 -0.36 0.00 0.00 175.35 176.86 2kxy s THR 68 N -0.43 4.78 -0.19 3.43 2.01 -1.26 -4.10 115.64 119.88 2kxy s THR 68 Ca -0.05 1.90 -0.00 0.00 0.31 0.00 0.00 61.69 63.85 2kxy s THR 68 Cb -0.03 -4.25 0.01 0.00 0.01 0.00 0.00 72.50 68.24 2kxy s THR 68 CO 0.00 0.24 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.27 2kxy s LEU 69 N 0.56 2.38 0.03 4.42 1.43 -1.25 -5.05 118.68 121.20 2kxy s LEU 69 Ca 0.46 -0.56 -0.26 0.00 -1.03 0.00 0.00 54.13 52.75 2kxy s LEU 69 Cb -0.21 -1.56 -0.05 0.00 0.03 0.00 0.00 46.19 44.40 2kxy s LEU 69 CO 0.26 0.00 0.79 -1.61 0.23 0.00 0.00 176.35 176.02 2kxy s GLU 70 N 1.31 4.51 -0.16 1.70 2.02 -1.26 -4.03 118.70 122.79 2kxy s GLU 70 Ca 0.04 1.10 -0.07 0.00 0.02 0.00 0.00 54.97 56.06 2kxy s GLU 70 Cb -0.14 -3.38 -0.04 0.00 0.10 0.00 0.00 34.13 30.67 2kxy s GLU 70 CO -0.09 0.22 0.08 -0.51 0.02 0.00 0.00 175.26 174.98 2kxy s LEU 71 N 0.14 3.98 0.00 1.80 1.43 -0.17 -5.04 118.68 120.81 2kxy s LEU 71 Ca 0.40 0.20 0.02 0.00 -1.03 0.00 0.00 54.13 53.72 2kxy s LEU 71 Cb -0.20 -1.99 -0.01 0.00 0.03 0.00 0.00 46.19 44.02 2kxy s LEU 71 CO 0.23 0.26 -0.05 -1.59 0.23 0.00 0.00 176.35 175.43 2kxy s LYS 72 N -0.15 0.42 -0.16 1.70 -2.85 -1.26 -4.87 119.74 112.57 2kxy s LYS 72 Ca 0.08 -0.24 -0.09 0.00 -1.00 0.00 0.00 55.97 54.72 2kxy s LYS 72 Cb -0.12 -0.38 0.06 0.00 -2.06 0.00 0.00 37.83 35.33 2kxy s LYS 72 CO 0.01 0.10 0.39 0.00 0.10 0.00 0.00 175.35 175.95 2kxy s ALA 73 N -0.25 -1.00 -0.37 0.59 0.00 -1.26 -5.11 121.76 114.37 2kxy s ALA 73 Ca 0.01 1.47 -0.24 0.00 0.00 0.00 0.00 51.96 53.19 2kxy s ALA 73 Cb -0.03 -0.89 0.01 0.00 0.00 0.00 0.00 23.12 22.21 2kxy s ALA 73 CO -0.00 -0.26 0.83 -1.21 0.00 0.00 0.00 175.76 175.13 2kxy s GLU 74 N 1.36 3.78 0.00 0.00 2.02 -1.26 -3.72 118.70 120.89 2kxy s GLU 74 Ca -0.09 0.40 0.00 0.00 0.02 0.00 0.00 54.97 55.30 2kxy s GLU 74 Cb -0.08 -3.81 0.00 0.00 0.10 0.00 0.00 34.13 30.34 2kxy s GLU 74 CO -0.12 -0.89 0.00 0.41 0.02 0.00 0.00 175.26 174.68 2kxy n GLY 75 N 4.48 1.53 3.19 -1.39 0.00 -1.26 -5.09 105.19 106.66 2kxy n GLY 75 Ca 0.04 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.95 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 -1.02 0.79 -0.31 1.61 -7.23 -1.24 -4.09 120.40 108.91 2kxy s VAL 76 Ca 0.00 -1.97 -0.11 0.00 -1.81 0.00 0.00 61.98 58.09 2kxy s VAL 76 Cb 0.00 -1.76 -0.03 0.00 0.56 0.00 0.00 36.38 35.15 2kxy s VAL 76 CO 0.00 -0.81 0.20 -0.89 -0.31 0.00 0.00 175.10 173.29 2kxy s THR 77 N -3.57 5.17 -0.14 5.32 2.01 0.17 -4.67 115.64 119.93 2kxy s THR 77 Ca 0.14 -0.09 -0.14 0.00 0.31 0.00 0.00 61.69 61.91 2kxy s THR 77 Cb 0.05 -3.57 -0.05 0.00 0.01 0.00 0.00 72.50 68.95 2kxy s THR 77 CO -0.03 0.12 0.30 0.68 -0.69 0.00 0.00 174.62 175.00 2kxy s VAL 78 N 1.72 5.29 -0.21 3.82 -7.23 -1.26 -2.03 120.40 120.49 2kxy s VAL 78 Ca 0.06 0.57 -0.16 0.00 -1.81 0.00 0.00 61.98 60.64 2kxy s VAL 78 Cb -0.17 -3.63 0.06 0.00 0.56 0.00 0.00 36.38 33.20 2kxy s VAL 78 CO 0.10 0.42 0.54 0.00 -0.31 0.00 0.00 175.10 175.86 2kxy s GLN 79 N 0.19 0.59 0.00 4.82 -2.07 -1.20 -4.24 119.66 117.76 2kxy s GLN 79 Ca 0.17 0.87 0.17 0.00 -1.82 0.00 0.00 55.36 54.75 2kxy s GLN 79 Cb -0.13 0.19 0.79 0.00 -1.09 0.00 0.00 33.01 32.77 2kxy s GLN 79 CO 0.05 -0.11 1.51 -0.35 -1.32 0.00 0.00 175.29 175.07 2kxy n PRO 80 N 3.47 0.14 -1.48 9.60 -0.04 -1.26 -3.95 135.00 141.48 2kxy n PRO 80 Ca -0.17 0.16 -0.16 0.00 -0.04 0.00 0.00 63.50 63.29 2kxy n PRO 80 Cb 0.56 -1.50 -0.07 0.00 -0.04 0.00 0.00 33.50 32.45 2kxy n PRO 80 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2kxy n SER 81 N -1.38 -5.61 -4.03 3.54 3.41 -1.26 -4.95 113.62 103.34 2kxy n SER 81 Ca 0.06 0.41 -0.19 0.00 -0.26 0.00 0.00 58.87 58.89 2kxy n SER 81 Cb 0.16 -4.57 -0.15 0.00 -0.26 0.00 0.00 64.21 59.39 2kxy n SER 81 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 2kxy s THR 82 N -2.39 0.74 0.04 6.66 -4.23 -1.26 -1.00 115.64 114.19 2kxy s THR 82 Ca 0.00 -0.45 -0.11 0.00 -1.18 0.00 0.00 61.69 59.95 2kxy s THR 82 Cb 0.00 -0.63 0.01 0.00 1.34 0.00 0.00 72.50 73.22 2kxy s THR 82 CO 0.00 0.17 0.23 0.68 -0.54 0.00 0.00 174.62 175.16 2kxy s VAL 83 N -0.29 0.10 -0.16 2.29 -7.23 -1.26 -5.06 120.40 108.79 2kxy s VAL 83 Ca 0.03 -0.82 -0.08 0.00 -1.81 0.00 0.00 61.98 59.30 2kxy s VAL 83 Cb -0.04 -0.92 -0.04 0.00 0.56 0.00 0.00 36.38 35.94 2kxy s VAL 83 CO -0.00 -0.45 0.11 -0.54 -0.31 0.00 0.00 175.10 173.91 2kxy s LYS 84 N -2.56 3.80 -0.02 4.82 1.02 -1.26 -3.79 119.74 121.74 2kxy s LYS 84 Ca -0.05 -0.22 0.03 0.00 0.02 0.00 0.00 55.97 55.75 2kxy s LYS 84 Cb -0.01 -3.26 -0.00 0.00 -0.52 0.00 0.00 37.83 34.04 2kxy s LYS 84 CO -0.04 0.50 -0.10 0.54 -0.92 0.00 0.00 175.35 175.33 2kxy s VAL 85 N -0.24 0.86 -0.15 3.17 0.11 -1.26 -4.03 120.40 118.85 2kxy s VAL 85 Ca 0.10 -0.44 -0.00 0.00 -2.93 0.00 0.00 61.98 58.71 2kxy s VAL 85 Cb -0.12 -0.73 -0.01 0.00 -1.53 0.00 0.00 36.38 33.99 2kxy s VAL 85 CO 0.01 0.25 -0.13 0.54 -3.33 0.00 0.00 175.10 172.44 2kxy s ASN 86 N -0.07 3.88 -0.35 3.54 2.20 -1.18 -3.39 114.94 119.58 2kxy s ASN 86 Ca 0.01 -0.40 -0.07 0.00 -0.94 0.00 0.00 52.86 51.46 2kxy s ASN 86 Cb -0.06 -1.60 0.04 0.00 -2.00 0.00 0.00 41.25 37.63 2kxy s ASN 86 CO 0.00 0.11 0.13 -0.76 -2.94 0.00 0.00 177.10 173.64 2kxy s LEU 87 N 0.68 4.45 -0.16 3.54 1.43 -0.86 -2.89 118.68 124.87 2kxy s LEU 87 Ca -0.07 -1.20 -0.17 0.00 -1.03 0.00 0.00 54.13 51.66 2kxy s LEU 87 Cb -0.15 -1.89 -0.04 0.00 0.03 0.00 0.00 46.19 44.14 2kxy s LEU 87 CO 0.02 -0.36 0.44 -0.54 0.23 0.00 0.00 176.35 176.15 2kxy s LYS 88 N 1.40 4.26 -0.18 1.70 1.02 -0.67 -3.17 119.74 124.10 2kxy s LYS 88 Ca -0.01 0.34 -0.09 0.00 0.02 0.00 0.00 55.97 56.23 2kxy s LYS 88 Cb -0.20 -3.48 -0.05 0.00 -0.52 0.00 0.00 37.83 33.58 2kxy s LYS 88 CO 0.03 0.06 0.11 0.08 -0.92 0.00 0.00 175.35 174.71 2kxy s VAL 89 N 0.98 5.28 -0.26 3.17 1.01 -1.26 -2.63 120.40 126.67 2kxy s VAL 89 Ca 0.23 0.14 -0.11 0.00 0.00 0.00 0.00 61.98 62.24 2kxy s VAL 89 Cb -0.15 -3.37 -0.05 0.00 0.00 0.00 0.00 36.38 32.81 2kxy s VAL 89 CO 0.09 0.49 0.17 -0.89 0.00 0.00 0.00 175.10 174.96 2kxy s THR 90 N 0.04 5.31 -0.21 3.92 2.01 -1.05 -4.85 115.64 120.80 2kxy s THR 90 Ca 0.09 0.17 -0.09 0.00 0.31 0.00 0.00 61.69 62.16 2kxy s THR 90 Cb -0.11 -3.50 -0.05 0.00 0.01 0.00 0.00 72.50 68.85 2kxy s THR 90 CO -0.00 0.29 0.11 -1.10 -0.69 0.00 0.00 174.62 173.23 2kxy s GLN 91 N 1.46 4.05 -0.33 4.92 1.11 -1.26 -2.19 119.66 127.42 2kxy s GLN 91 Ca 0.07 -0.29 0.01 0.00 0.01 0.00 0.00 55.36 55.16 2kxy s GLN 91 Cb -0.15 -3.39 0.10 0.00 -1.01 0.00 0.00 33.01 28.57 2kxy s GLN 91 CO 0.08 0.19 0.09 0.15 0.01 0.00 0.00 175.29 175.81 2kxy s LYS 92 N 0.66 1.05 -0.80 2.91 -0.14 -1.25 -4.98 119.74 117.18 2kxy s LYS 92 Ca 0.06 -1.45 -0.25 0.00 -1.36 0.00 0.00 55.97 52.97 2kxy s LYS 92 Cb -0.12 -2.47 -0.01 0.00 -1.68 0.00 0.00 37.83 33.55 2kxy s LYS 92 CO 0.01 -0.98 1.70 -0.51 -0.76 0.00 0.00 175.35 174.81 2kxy s LEU 93 N 1.24 3.27 0.43 3.17 1.02 -1.26 -4.80 118.68 121.75 2kxy s LEU 93 Ca 0.11 -0.45 0.11 0.00 0.02 0.00 0.00 54.13 53.92 2kxy s LEU 93 Cb -0.18 -2.55 0.95 0.00 0.02 0.00 0.00 46.19 44.43 2kxy s LEU 93 CO -0.17 -2.23 2.03 1.05 0.02 0.00 0.00 176.35 177.05 2kxy h GLU 94 N 11.95 0.24 -5.74 1.70 4.11 -1.99 -3.47 114.58 121.37 2kxy h GLU 94 Ca -0.07 -0.03 -0.14 0.00 0.07 0.00 0.00 59.36 59.19 2kxy h GLU 94 Cb 1.06 -0.05 0.01 0.00 0.50 0.00 0.00 28.75 30.28 2kxy h GLU 94 CO 1.27 0.25 -0.75 1.58 0.07 0.00 0.00 179.01 181.43 2kxy n HIS 95 N -4.41 -3.21 -1.81 2.06 -0.00 -1.26 -4.84 115.22 101.75 2kxy n HIS 95 Ca -0.00 1.31 -0.42 0.00 -0.00 0.00 0.00 57.72 58.60 2kxy n HIS 95 Cb 0.16 -3.28 -0.03 0.00 -0.00 0.00 0.00 29.99 26.84 2kxy n HIS 95 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2kxy s HIS 96 N -2.22 2.41 -0.30 1.57 -3.43 -1.26 -4.96 115.29 107.09 2kxy s HIS 96 Ca 0.29 0.19 -0.15 0.00 -0.80 0.00 0.00 55.06 54.60 2kxy s HIS 96 Cb -0.06 -4.08 0.16 0.00 -1.43 0.00 0.00 32.58 27.17 2kxy s HIS 96 CO 0.81 -4.34 0.97 -1.58 -2.00 0.00 0.00 174.74 168.60 2kxy s HIS 97 N 2.38 -0.71 -0.12 0.38 2.46 -1.26 -5.13 115.29 113.29 2kxy s HIS 97 Ca 0.77 1.23 -0.29 0.00 0.47 0.00 0.00 55.06 57.24 2kxy s HIS 97 Cb -0.44 0.43 -0.04 0.00 -0.13 0.00 0.00 32.58 32.39 2kxy s HIS 97 CO 0.34 -0.36 1.63 -3.38 -2.47 0.00 0.00 174.74 170.51 2kxy s HIS 98 N 2.48 2.05 0.12 3.88 -3.43 -1.26 -4.96 115.29 114.17 2kxy s HIS 98 Ca -0.03 0.36 -0.31 0.00 -0.80 0.00 0.00 55.06 54.28 2kxy s HIS 98 Cb -0.06 -3.91 -0.08 0.00 -1.43 0.00 0.00 32.58 27.10 2kxy s HIS 98 CO -0.18 -3.45 1.38 -1.58 -2.00 0.00 0.00 174.74 168.91 2kxy s HIS 99 N 4.47 3.25 -2.00 0.38 2.46 -1.26 -5.34 115.29 117.25 2kxy s HIS 99 Ca 0.72 0.99 0.05 0.00 0.47 0.00 0.00 55.06 57.29 2kxy s HIS 99 Cb -0.30 -3.67 0.28 0.00 -0.13 0.00 0.00 32.58 28.76 2kxy s HIS 99 CO 0.29 -2.30 0.75 0.72 -2.47 0.00 0.00 174.74 171.72