#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 2.09 0.17 -0.18 -4.36 -1.26 -5.07 121.20 112.60 2kxy s ILE 2 Ca 0.00 0.03 -0.20 0.00 -0.26 0.00 0.00 60.65 60.22 2kxy s ILE 2 Cb 0.00 -2.23 0.05 0.00 1.25 0.00 0.00 42.46 41.53 2kxy s ILE 2 CO 0.00 -0.04 0.55 -0.44 0.24 0.00 0.00 174.94 175.25 2kxy s SER 3 N -2.85 -0.41 -0.15 4.36 0.01 -1.26 -5.16 113.70 108.24 2kxy s SER 3 Ca 0.67 -0.21 -0.05 0.00 1.31 0.00 0.00 55.95 57.67 2kxy s SER 3 Cb -0.23 0.57 0.07 0.00 0.21 0.00 0.00 66.02 66.65 2kxy s SER 3 CO 0.62 -0.98 0.30 -0.22 0.41 0.00 0.00 173.24 173.36 2kxy s LEU 4 N -2.80 -0.37 -0.08 2.44 0.20 -1.26 -5.15 118.68 111.66 2kxy s LEU 4 Ca 0.04 0.60 -0.30 0.00 0.69 0.00 0.00 54.13 55.15 2kxy s LEU 4 Cb -0.01 0.82 0.12 0.00 -0.43 0.00 0.00 46.19 46.69 2kxy s LEU 4 CO -0.09 -0.25 0.98 0.00 -0.29 0.00 0.00 176.35 176.70 2kxy s ARG 5 N 2.46 0.66 0.02 1.98 1.70 -1.26 -5.18 118.95 119.32 2kxy s ARG 5 Ca 0.02 -0.16 0.02 0.00 -0.47 0.00 0.00 55.73 55.14 2kxy s ARG 5 Cb -0.12 0.31 -0.01 0.00 -0.57 0.00 0.00 34.95 34.55 2kxy s ARG 5 CO -0.10 -0.27 -0.05 -1.59 -1.08 0.00 0.00 175.30 172.21 2kxy s LYS 6 N -2.49 0.41 0.59 3.89 -2.85 -1.26 -5.17 119.74 112.87 2kxy s LYS 6 Ca 0.04 -0.41 0.07 0.00 -1.00 0.00 0.00 55.97 54.67 2kxy s LYS 6 Cb -0.01 -0.29 0.09 0.00 -2.06 0.00 0.00 37.83 35.56 2kxy s LYS 6 CO -0.06 0.07 0.82 -0.51 0.10 0.00 0.00 175.35 175.77 2kxy s LEU 7 N -0.75 3.14 0.02 2.77 1.43 -1.26 -5.10 118.68 118.93 2kxy s LEU 7 Ca -0.04 -0.64 -0.28 0.00 -1.03 0.00 0.00 54.13 52.14 2kxy s LEU 7 Cb -0.05 -1.89 0.07 0.00 0.03 0.00 0.00 46.19 44.35 2kxy s LEU 7 CO -0.00 -1.40 0.65 -0.55 0.23 0.00 0.00 176.35 175.28 2kxy s SER 8 N -4.64 -0.62 0.17 2.29 0.15 -1.26 -4.35 113.70 105.43 2kxy s SER 8 Ca 0.62 0.47 -0.06 0.00 0.70 0.00 0.00 55.95 57.68 2kxy s SER 8 Cb -0.06 0.56 -0.02 0.00 -1.71 0.00 0.00 66.02 64.78 2kxy s SER 8 CO 0.40 -0.73 0.22 -0.54 1.20 0.00 0.00 173.24 173.78 2kxy s LYS 9 N -2.07 1.13 -0.09 5.44 -0.14 -1.07 -5.01 119.74 117.94 2kxy s LYS 9 Ca -0.07 -1.31 0.02 0.00 -1.36 0.00 0.00 55.97 53.25 2kxy s LYS 9 Cb -0.00 0.33 -0.02 0.00 -1.68 0.00 0.00 37.83 36.46 2kxy s LYS 9 CO 0.02 -0.39 -0.14 -1.54 -0.76 0.00 0.00 175.35 172.54 2kxy s SER 10 N -3.02 4.01 -0.38 2.83 1.04 -1.26 -2.16 113.70 114.75 2kxy s SER 10 Ca 0.22 -0.27 0.01 0.00 0.48 0.00 0.00 55.95 56.40 2kxy s SER 10 Cb 0.05 -1.23 0.12 0.00 0.10 0.00 0.00 66.02 65.05 2kxy s SER 10 CO 0.03 0.25 0.16 0.68 0.98 0.00 0.00 173.24 175.34 2kxy s VAL 11 N -0.18 1.32 0.52 5.02 -7.23 -1.22 -5.02 120.40 113.62 2kxy s VAL 11 Ca -0.00 -2.10 -0.22 0.00 -1.81 0.00 0.00 61.98 57.85 2kxy s VAL 11 Cb -0.13 -1.96 -0.06 0.00 0.56 0.00 0.00 36.38 34.79 2kxy s VAL 11 CO 0.03 -0.77 1.24 -2.65 -0.31 0.00 0.00 175.10 172.64 2kxy n PRO 12 N 4.13 1.55 -3.47 4.82 -0.02 -1.26 -4.16 135.00 136.58 2kxy n PRO 12 Ca 0.04 0.57 -0.37 0.00 -2.02 0.00 0.00 63.50 61.71 2kxy n PRO 12 Cb 0.38 -2.42 -0.06 0.00 -0.02 0.00 0.00 33.50 31.38 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 -1.31 5.18 -0.13 -1.45 1.01 0.89 -3.04 120.40 121.55 2kxy s VAL 13 Ca 0.70 0.76 -0.00 0.00 0.00 0.00 0.00 61.98 63.44 2kxy s VAL 13 Cb -0.45 -3.71 -0.02 0.00 0.00 0.00 0.00 36.38 32.21 2kxy s VAL 13 CO 0.51 0.45 -0.13 -0.54 0.00 0.00 0.00 175.10 175.39 2kxy s LYS 14 N -0.09 3.38 -0.16 2.72 1.02 -0.54 -4.93 119.74 121.14 2kxy s LYS 14 Ca 0.22 -0.68 -0.13 0.00 0.02 0.00 0.00 55.97 55.39 2kxy s LYS 14 Cb -0.15 -2.63 -0.05 0.00 -0.52 0.00 0.00 37.83 34.48 2kxy s LYS 14 CO 0.09 0.22 0.28 -1.17 -0.92 0.00 0.00 175.35 173.86 2kxy s LEU 15 N 0.33 4.25 -0.26 3.17 2.96 -1.26 -2.59 118.68 125.28 2kxy s LEU 15 Ca -0.11 0.50 0.02 0.00 -0.22 0.00 0.00 54.13 54.33 2kxy s LEU 15 Cb -0.16 -2.36 0.07 0.00 0.50 0.00 0.00 46.19 44.24 2kxy s LEU 15 CO 0.06 0.12 -0.06 -1.61 -1.32 0.00 0.00 176.35 173.53 2kxy s GLU 16 N 0.38 1.88 0.16 1.98 0.41 -1.24 -5.00 118.70 117.27 2kxy s GLU 16 Ca 0.16 -1.27 -0.31 0.00 -0.41 0.00 0.00 54.97 53.14 2kxy s GLU 16 Cb -0.13 -2.79 -0.10 0.00 -1.78 0.00 0.00 34.13 29.34 2kxy s GLU 16 CO 0.04 -0.64 1.53 -0.48 -0.49 0.00 0.00 175.26 175.22 2kxy s LEU 17 N 1.20 4.37 -0.04 1.80 0.05 -1.26 -3.60 118.68 121.20 2kxy s LEU 17 Ca -0.05 2.56 0.04 0.00 0.05 0.00 0.00 54.13 56.73 2kxy s LEU 17 Cb -0.19 -3.59 -0.00 0.00 -2.05 0.00 0.00 46.19 40.35 2kxy s LEU 17 CO -0.06 -0.79 -0.15 -0.89 -0.55 0.00 0.00 176.35 173.91 2kxy s THR 18 N 1.10 1.27 0.00 5.48 2.01 -1.19 -4.97 115.64 119.34 2kxy s THR 18 Ca 0.69 -0.63 0.00 0.00 0.31 0.00 0.00 61.69 62.06 2kxy s THR 18 Cb -0.42 -1.10 0.00 0.00 0.01 0.00 0.00 72.50 70.99 2kxy s THR 18 CO 0.31 0.37 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 2kxy n GLY 19 N 3.19 2.54 3.75 4.40 0.00 -1.26 -2.62 105.19 115.19 2kxy n GLY 19 Ca -0.18 -2.03 -0.40 0.00 0.00 0.00 0.00 46.02 43.41 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 7.14 0.30 1.61 1.01 -1.26 -4.89 116.67 120.58 2kxy s ASP 20 Ca 0.00 1.37 -0.29 0.00 0.71 0.00 0.00 52.55 54.33 2kxy s ASP 20 Cb 0.00 -2.44 -0.11 0.00 1.01 0.00 0.00 42.92 41.38 2kxy s ASP 20 CO 0.00 0.02 1.47 -1.59 0.21 0.00 0.00 175.17 175.28 2kxy s LYS 21 N 0.00 4.21 1.12 8.23 -2.85 -1.26 -4.42 119.74 124.77 2kxy s LYS 21 Ca 0.37 2.42 -0.13 0.00 -1.00 0.00 0.00 55.97 57.63 2kxy s LYS 21 Cb -0.20 -3.05 0.26 0.00 -2.06 0.00 0.00 37.83 32.78 2kxy s LYS 21 CO 0.21 -0.46 1.05 0.00 0.10 0.00 0.00 175.35 176.25 2kxy s ALA 22 N -0.43 0.02 -0.25 0.59 0.00 -1.26 -4.95 121.76 115.47 2kxy s ALA 22 Ca 0.57 -0.31 0.18 0.00 0.00 0.00 0.00 51.96 52.41 2kxy s ALA 22 Cb -0.44 -3.16 0.14 0.00 0.00 0.00 0.00 23.12 19.66 2kxy s ALA 22 CO 0.50 -3.52 1.45 1.03 0.00 0.00 0.00 175.76 175.22 2kxy h SER 23 N -2.40 0.00 0.72 0.00 0.87 -1.99 -3.27 113.55 107.48 2kxy h SER 23 Ca -0.59 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 59.97 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 0.53 0.32 -0.42 -0.46 -0.53 0.00 0.00 176.83 176.27 2kxy n ASN 24 N -3.14 0.46 -4.46 6.23 6.94 -1.26 -4.84 115.26 115.19 2kxy n ASN 24 Ca 0.02 0.01 -0.34 0.00 -0.02 0.00 0.00 54.58 54.25 2kxy n ASN 24 Cb 0.66 0.05 -0.13 0.00 -2.36 0.00 0.00 39.78 38.01 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 -3.04 3.71 -0.04 3.53 0.11 -1.24 -2.83 120.40 120.61 2kxy s VAL 25 Ca 0.10 -0.42 -0.05 0.00 -2.93 0.00 0.00 61.98 58.68 2kxy s VAL 25 Cb 0.17 -2.62 -0.28 0.00 -1.53 0.00 0.00 36.38 32.11 2kxy s VAL 25 CO 0.67 0.49 0.67 -1.28 -3.33 0.00 0.00 175.10 172.32 2kxy h SER 26 N 6.80 0.44 -4.96 3.54 0.87 -1.77 -3.42 113.55 115.04 2kxy h SER 26 Ca -0.31 -0.72 -0.01 0.00 -1.23 0.00 0.00 61.79 59.53 2kxy h SER 26 Cb 1.19 -0.14 -0.12 0.00 -0.44 0.00 0.00 62.40 62.89 2kxy h SER 26 CO 0.61 1.62 0.24 -0.94 -0.53 0.00 0.00 176.83 177.83 2kxy s SER 27 N -7.03 -0.55 -0.01 6.23 1.04 -1.26 -5.08 113.70 107.05 2kxy s SER 27 Ca -0.14 -0.00 0.03 0.00 0.48 0.00 0.00 55.95 56.32 2kxy s SER 27 Cb 0.06 0.58 -0.01 0.00 0.10 0.00 0.00 66.02 66.75 2kxy s SER 27 CO 0.83 -0.93 -0.11 -0.63 0.98 0.00 0.00 173.24 173.38 2kxy s ILE 28 N -3.68 0.89 0.15 -1.02 1.01 -1.26 -2.37 121.20 114.91 2kxy s ILE 28 Ca 0.02 -0.48 0.08 0.00 0.00 0.00 0.00 60.65 60.27 2kxy s ILE 28 Cb -0.01 -0.75 -0.04 0.00 0.01 0.00 0.00 42.46 41.67 2kxy s ILE 28 CO -0.12 0.25 -0.18 -0.44 0.00 0.00 0.00 174.94 174.45 2kxy s SER 29 N -0.24 2.56 0.03 3.58 0.01 -1.03 -5.04 113.70 113.57 2kxy s SER 29 Ca 0.04 -0.84 -0.02 0.00 1.31 0.00 0.00 55.95 56.44 2kxy s SER 29 Cb -0.05 -0.14 -0.02 0.00 0.21 0.00 0.00 66.02 66.02 2kxy s SER 29 CO -0.00 -0.04 0.02 -0.72 0.41 0.00 0.00 173.24 172.90 2kxy s TYR 30 N -1.98 0.27 0.14 2.43 -0.85 -1.26 -1.78 117.35 114.32 2kxy s TYR 30 Ca 0.14 -0.57 -0.13 0.00 -0.52 0.00 0.00 57.07 55.98 2kxy s TYR 30 Cb -0.06 -0.20 0.02 0.00 0.38 0.00 0.00 41.96 42.10 2kxy s TYR 30 CO 0.06 -0.27 0.36 -1.54 -1.52 0.00 0.00 175.55 172.64 2kxy s SER 31 N -1.86 -0.11 -0.02 -0.18 1.04 -0.99 -5.01 113.70 106.56 2kxy s SER 31 Ca -0.09 -0.53 -0.09 0.00 0.48 0.00 0.00 55.95 55.71 2kxy s SER 31 Cb -0.05 0.46 0.01 0.00 0.10 0.00 0.00 66.02 66.55 2kxy s SER 31 CO -0.03 -0.88 0.21 0.72 0.98 0.00 0.00 173.24 174.24 2kxy s PHE 32 N -3.86 -0.09 0.23 5.02 -0.12 -1.26 -2.03 117.98 115.86 2kxy s PHE 32 Ca 0.08 0.16 0.00 0.00 -0.05 0.00 0.00 56.93 57.12 2kxy s PHE 32 Cb 0.02 0.02 0.23 0.00 -0.63 0.00 0.00 43.02 42.67 2kxy s PHE 32 CO -0.07 -0.27 1.59 0.22 -0.05 0.00 0.00 175.22 176.63 2kxy h ASP 33 N 4.56 0.52 -1.08 1.98 3.58 -1.99 -3.41 116.42 120.57 2kxy h ASP 33 Ca -0.29 -0.24 -0.09 0.00 0.42 0.00 0.00 57.03 56.82 2kxy h ASP 33 Cb 1.19 -0.15 -0.20 0.00 1.72 0.00 0.00 39.33 41.90 2kxy h ASP 33 CO 0.39 0.90 -0.47 0.00 -2.88 0.00 0.00 179.24 177.18 2kxy s ARG 34 N -4.13 0.83 0.00 0.28 1.70 -1.26 -5.03 118.95 111.34 2kxy s ARG 34 Ca -0.07 -0.39 0.00 0.00 -0.47 0.00 0.00 55.73 54.80 2kxy s ARG 34 Cb 0.12 0.01 0.00 0.00 -0.57 0.00 0.00 34.95 34.52 2kxy s ARG 34 CO 0.82 -1.20 1.52 0.41 -1.08 0.00 0.00 175.30 175.77 2kxy n GLY 35 N 4.26 2.09 3.04 3.88 0.00 -1.26 -4.73 105.19 112.47 2kxy n GLY 35 Ca 0.12 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.01 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 0.29 -0.20 0.21 1.61 0.00 -1.26 -0.07 115.29 115.87 2kxy s HIS 36 Ca 0.00 0.50 0.05 0.00 -3.00 0.00 0.00 55.06 52.61 2kxy s HIS 36 Cb 0.00 0.05 -0.05 0.00 -4.00 0.00 0.00 32.58 28.58 2kxy s HIS 36 CO 0.00 -0.11 -0.08 0.14 -1.00 0.00 0.00 174.74 173.69 2kxy s VAL 37 N 0.32 1.36 -0.16 -5.38 -7.23 -1.26 -5.02 120.40 103.02 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 -0.03 -2.15 -0.04 0.00 0.56 0.00 0.00 36.38 34.72 2kxy s VAL 37 CO -0.01 -0.51 0.08 -0.89 -0.31 0.00 0.00 175.10 173.46 2kxy s THR 38 N -3.21 5.00 0.07 5.32 2.01 -1.26 -3.43 115.64 120.14 2kxy s THR 38 Ca 0.24 0.03 0.09 0.00 0.31 0.00 0.00 61.69 62.37 2kxy s THR 38 Cb 0.03 -3.23 -0.03 0.00 0.01 0.00 0.00 72.50 69.28 2kxy s THR 38 CO 0.06 0.51 -0.25 0.27 -0.69 0.00 0.00 174.62 174.52 2kxy s ILE 39 N -0.07 2.29 -0.04 1.82 -4.36 -0.92 -3.10 121.20 116.83 2kxy s ILE 39 Ca 0.08 -1.47 0.03 0.00 -0.26 0.00 0.00 60.65 59.03 2kxy s ILE 39 Cb -0.12 -1.94 0.00 0.00 1.25 0.00 0.00 42.46 41.65 2kxy s ILE 39 CO 0.01 0.28 -0.13 -0.69 0.24 0.00 0.00 174.94 174.65 2kxy s VAL 40 N -0.90 1.08 -4.33 8.37 1.01 -0.97 -2.61 120.40 122.05 2kxy s VAL 40 Ca 0.13 -0.51 0.00 0.00 0.00 0.00 0.00 61.98 61.60 2kxy s VAL 40 Cb -0.10 -0.95 0.00 0.00 0.00 0.00 0.00 36.38 35.33 2kxy s VAL 40 CO 0.04 0.32 0.00 0.61 0.00 0.00 0.00 175.10 176.07 2kxy n GLY 41 N 3.30 -0.51 3.79 4.51 0.00 -1.26 0.08 105.19 115.10 2kxy n GLY 41 Ca -0.19 -0.95 -0.35 0.00 0.00 0.00 0.00 46.02 44.53 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 6.53 0.43 1.61 0.01 -1.26 -4.67 113.70 112.35 2kxy s SER 42 Ca 0.00 2.00 0.13 0.00 1.31 0.00 0.00 55.95 59.39 2kxy s SER 42 Cb 0.00 -2.57 0.93 0.00 0.21 0.00 0.00 66.02 64.58 2kxy s SER 42 CO 0.00 -0.65 1.97 1.56 0.41 0.00 0.00 173.24 176.53 2kxy h GLN 43 N 2.03 0.07 -0.47 12.44 1.08 -1.99 -2.69 115.11 125.58 2kxy h GLN 43 Ca -0.49 -0.02 0.00 0.00 -1.45 0.00 0.00 58.65 56.70 2kxy h GLN 43 Cb 1.22 -0.01 -0.02 0.00 -0.05 0.00 0.00 27.48 28.62 2kxy h GLN 43 CO 0.61 0.24 0.30 0.93 -0.95 0.00 0.00 178.83 179.96 2kxy h GLU 44 N 0.07 0.64 -0.52 1.46 5.08 -1.99 0.11 114.58 119.42 2kxy h GLU 44 Ca 0.01 -0.05 -0.12 0.00 -1.00 0.00 0.00 59.36 58.21 2kxy h GLU 44 Cb 0.34 -0.14 -0.02 0.00 0.50 0.00 0.00 28.75 29.44 2kxy h GLU 44 CO 0.02 0.45 -0.14 0.00 -1.00 0.00 0.00 179.01 178.34 2kxy h ALA 45 N 1.15 0.77 -0.60 3.43 0.00 -1.85 -2.56 119.26 119.60 2kxy h ALA 45 Ca 0.17 -0.36 -0.08 0.00 0.00 0.00 0.00 54.91 54.64 2kxy h ALA 45 Cb -0.04 -0.19 -0.02 0.00 0.00 0.00 0.00 17.79 17.54 2kxy h ALA 45 CO -0.03 0.67 0.07 0.52 0.00 0.00 0.00 179.25 180.47 2kxy h MET 46 N 0.88 1.02 -0.13 0.00 2.86 -1.17 -2.39 114.93 116.01 2kxy h MET 46 Ca 0.13 -0.29 -0.05 0.00 -2.06 0.00 0.00 59.70 57.43 2kxy h MET 46 Cb 0.71 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 32.25 2kxy h MET 46 CO 0.05 0.97 -0.13 0.22 1.06 0.00 0.00 176.91 179.08 2kxy h ASP 47 N 0.92 0.19 -0.13 1.22 3.58 -0.67 -2.57 116.42 118.96 2kxy h ASP 47 Ca 0.18 -0.04 -0.19 0.00 0.42 0.00 0.00 57.03 57.40 2kxy h ASP 47 Cb 0.47 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 41.47 2kxy h ASP 47 CO 0.02 0.35 -0.62 0.50 -2.88 0.00 0.00 179.24 176.61 2kxy h LYS 48 N 0.19 0.74 -5.65 0.28 1.63 -1.15 -3.42 116.57 109.20 2kxy h LYS 48 Ca 0.04 -0.51 -0.61 0.00 -0.85 0.00 0.00 60.65 58.72 2kxy h LYS 48 Cb 0.36 0.08 -0.11 0.00 -0.60 0.00 0.00 32.23 31.95 2kxy h LYS 48 CO 0.02 1.13 0.29 0.42 -3.45 0.00 0.00 179.45 177.86 2kxy s ILE 49 N -3.97 4.86 -0.11 2.00 1.01 -0.93 -4.91 121.20 119.16 2kxy s ILE 49 Ca -0.09 1.06 0.20 0.00 0.00 0.00 0.00 60.65 61.82 2kxy s ILE 49 Cb 0.10 -4.07 -0.29 0.00 0.01 0.00 0.00 42.46 38.20 2kxy s ILE 49 CO 0.88 -0.18 0.28 -0.67 0.00 0.00 0.00 174.94 175.25 2kxy n ASP 50 N 6.04 0.01 -3.14 3.58 2.03 -1.26 -4.84 116.55 118.96 2kxy n ASP 50 Ca 0.02 0.00 -0.02 0.00 0.52 0.00 0.00 54.79 55.31 2kxy n ASP 50 Cb 0.48 1.50 0.02 0.00 -0.72 0.00 0.00 41.12 42.40 2kxy n ASP 50 CO 0.00 0.00 0.00 -1.20 -1.92 0.00 0.00 177.20 174.08 2kxy n SER 51 N -2.50 -1.47 -4.06 1.67 7.64 -1.26 -4.62 113.62 109.02 2kxy n SER 51 Ca -0.18 -1.71 -0.30 0.00 1.01 0.00 0.00 58.87 57.69 2kxy n SER 51 Cb 0.86 2.37 -0.17 0.00 -1.01 0.00 0.00 64.21 66.27 2kxy n SER 51 CO 0.00 0.00 0.00 -0.63 -3.01 0.00 0.00 175.04 171.40 2kxy s ILE 52 N -2.10 1.59 -0.18 0.44 1.01 -1.17 -5.02 121.20 115.77 2kxy s ILE 52 Ca 0.22 -0.68 -0.14 0.00 0.00 0.00 0.00 60.65 60.05 2kxy s ILE 52 Cb -0.02 -1.46 -0.04 0.00 0.01 0.00 0.00 42.46 40.94 2kxy s ILE 52 CO 0.04 0.46 0.31 -0.89 0.00 0.00 0.00 174.94 174.86 2kxy s THR 53 N 1.14 5.28 -0.44 2.92 2.01 -1.26 -1.47 115.64 123.82 2kxy s THR 53 Ca -0.03 0.55 0.02 0.00 0.31 0.00 0.00 61.69 62.55 2kxy s THR 53 Cb -0.14 -3.64 0.13 0.00 0.01 0.00 0.00 72.50 68.86 2kxy s THR 53 CO -0.05 0.35 0.23 -0.69 -0.69 0.00 0.00 174.62 173.77 2kxy s VAL 54 N 0.74 1.52 0.25 3.82 1.01 -1.07 -5.00 120.40 121.68 2kxy s VAL 54 Ca 0.16 -2.58 -0.22 0.00 0.00 0.00 0.00 61.98 59.34 2kxy s VAL 54 Cb -0.13 -2.07 -0.09 0.00 0.00 0.00 0.00 36.38 34.09 2kxy s VAL 54 CO 0.05 -0.87 0.81 -2.16 0.00 0.00 0.00 175.10 172.93 2kxy s PRO 55 N 0.36 4.40 -0.02 2.72 0.04 -1.26 -3.72 135.00 137.52 2kxy s PRO 55 Ca 0.17 1.06 0.01 0.00 0.04 0.00 0.00 61.00 62.28 2kxy s PRO 55 Cb -0.24 -2.88 0.01 0.00 0.04 0.00 0.00 34.50 31.42 2kxy s PRO 55 CO -0.01 0.37 -0.02 0.54 0.04 0.00 0.00 177.00 177.92 2kxy s VAL 56 N -1.52 0.24 0.11 -0.36 0.11 -1.24 -5.00 120.40 112.74 2kxy s VAL 56 Ca 0.45 -0.05 -0.31 0.00 -2.93 0.00 0.00 61.98 59.14 2kxy s VAL 56 Cb -0.18 -0.26 -0.08 0.00 -1.53 0.00 0.00 36.38 34.33 2kxy s VAL 56 CO 0.22 0.11 1.49 -1.81 -3.33 0.00 0.00 175.10 171.78 2kxy s ASP 57 N 0.42 6.72 -0.00 3.54 1.01 -1.26 -3.15 116.67 123.95 2kxy s ASP 57 Ca -0.04 2.42 0.19 0.00 0.71 0.00 0.00 52.55 55.84 2kxy s ASP 57 Cb -0.07 -2.58 -0.22 0.00 1.01 0.00 0.00 42.92 41.05 2kxy s ASP 57 CO -0.01 -0.75 0.78 2.30 0.21 0.00 0.00 175.17 177.70 2kxy n ILE 58 N 4.13 0.00 -0.30 0.77 -5.35 -1.08 -4.44 119.36 113.09 2kxy n ILE 58 Ca 0.13 -0.09 -0.05 0.00 -0.27 0.00 0.00 62.75 62.47 2kxy n ILE 58 Cb 0.41 0.88 0.07 0.00 -1.74 0.00 0.00 39.64 39.26 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 1.06 0.57 7.28 0.87 -1.80 -1.91 113.55 119.62 2kxy h SER 59 Ca 0.00 -0.13 0.00 0.00 -1.23 0.00 0.00 61.79 60.43 2kxy h SER 59 Cb 0.51 -0.27 0.00 0.00 -0.44 0.00 0.00 62.40 62.20 2kxy h SER 59 CO 0.00 0.89 -0.11 1.67 -0.53 0.00 0.00 176.83 178.75 2kxy n GLN 60 N -4.35 0.38 -3.14 2.24 -0.06 -1.26 -4.72 117.38 106.47 2kxy n GLN 60 Ca 0.08 -0.10 -0.43 0.00 -2.00 0.00 0.00 57.00 54.55 2kxy n GLN 60 Cb 0.13 -1.50 -0.07 0.00 -4.06 0.00 0.00 30.24 24.74 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 -2.69 4.86 0.00 1.69 1.01 -0.72 -4.82 120.40 119.74 2kxy s VAL 61 Ca 0.23 0.02 0.00 0.00 0.00 0.00 0.00 61.98 62.23 2kxy s VAL 61 Cb 0.19 -4.19 0.00 0.00 0.00 0.00 0.00 36.38 32.38 2kxy s VAL 61 CO 0.51 -0.59 0.29 0.35 0.00 0.00 0.00 175.10 175.67 2kxy n THR 62 N 5.79 0.08 -3.94 3.92 -2.24 -1.26 -4.93 114.28 111.69 2kxy n THR 62 Ca -0.03 -0.24 -0.10 0.00 -2.27 0.00 0.00 64.05 61.42 2kxy n THR 62 Cb 0.48 1.45 -0.10 0.00 -2.10 0.00 0.00 70.33 70.06 2kxy n THR 62 CO 0.00 0.00 0.00 -1.61 -0.57 0.00 0.00 175.07 172.89 2kxy s GLU 63 N -0.08 0.46 0.24 -0.78 0.41 -1.26 -4.98 118.70 112.71 2kxy s GLU 63 Ca 0.00 -0.63 -0.30 0.00 -0.41 0.00 0.00 54.97 53.63 2kxy s GLU 63 Cb 0.00 0.18 -0.10 0.00 -1.78 0.00 0.00 34.13 32.42 2kxy s GLU 63 CO 0.00 -0.10 1.49 0.34 -0.49 0.00 0.00 175.26 176.50 2kxy s ASP 64 N -1.72 6.59 0.19 -0.19 2.15 -1.26 -4.73 116.67 117.69 2kxy s ASP 64 Ca -0.11 2.71 -0.17 0.00 0.43 0.00 0.00 52.55 55.41 2kxy s ASP 64 Cb -0.06 -2.62 0.06 0.00 -0.30 0.00 0.00 42.92 40.00 2kxy s ASP 64 CO -0.02 -0.76 0.84 1.07 -0.17 0.00 0.00 175.17 176.13 2kxy n THR 65 N 2.57 0.00 -4.00 1.71 5.66 -1.14 -5.02 114.28 114.05 2kxy n THR 65 Ca 0.08 -0.54 -0.11 0.00 -3.05 0.00 0.00 64.05 60.43 2kxy n THR 65 Cb 0.39 0.69 -0.12 0.00 -1.55 0.00 0.00 70.33 69.74 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 -3.02 0.39 0.00 1.09 1.04 -1.26 -1.42 113.70 110.51 2kxy s SER 66 Ca 0.18 -0.39 0.02 0.00 0.48 0.00 0.00 55.95 56.24 2kxy s SER 66 Cb -0.03 0.05 -0.01 0.00 0.10 0.00 0.00 66.02 66.14 2kxy s SER 66 CO 0.06 -0.19 -0.06 -0.54 0.98 0.00 0.00 173.24 173.49 2kxy s LYS 67 N -1.13 0.44 -0.22 4.02 1.02 -1.10 -5.01 119.74 117.76 2kxy s LYS 67 Ca -0.10 -0.27 -0.13 0.00 0.02 0.00 0.00 55.97 55.48 2kxy s LYS 67 Cb -0.08 -0.39 -0.05 0.00 -0.52 0.00 0.00 37.83 36.80 2kxy s LYS 67 CO -0.00 0.10 0.27 0.99 -0.92 0.00 0.00 175.35 175.79 2kxy s THR 68 N -0.32 5.29 -0.05 2.17 2.01 -1.26 -3.27 115.64 120.21 2kxy s THR 68 Ca 0.00 0.43 0.06 0.00 0.31 0.00 0.00 61.69 62.49 2kxy s THR 68 Cb -0.03 -3.60 -0.01 0.00 0.01 0.00 0.00 72.50 68.86 2kxy s THR 68 CO -0.00 0.31 -0.24 -0.76 -0.69 0.00 0.00 174.62 173.24 2kxy s LEU 69 N 1.12 2.05 -0.11 4.42 1.43 -1.25 -5.04 118.68 121.29 2kxy s LEU 69 Ca 0.13 -0.49 -0.09 0.00 -1.03 0.00 0.00 54.13 52.65 2kxy s LEU 69 Cb -0.14 -1.32 -0.04 0.00 0.03 0.00 0.00 46.19 44.72 2kxy s LEU 69 CO 0.06 0.24 0.18 -1.61 0.23 0.00 0.00 176.35 175.46 2kxy s GLU 70 N -0.20 3.64 -0.15 1.70 8.01 -1.26 -3.82 118.70 126.61 2kxy s GLU 70 Ca -0.02 -0.05 -0.05 0.00 0.01 0.00 0.00 54.97 54.86 2kxy s GLU 70 Cb -0.13 -3.23 -0.03 0.00 -4.31 0.00 0.00 34.13 26.42 2kxy s GLU 70 CO 0.03 0.68 0.02 -0.51 0.01 0.00 0.00 175.26 175.49 2kxy s LEU 71 N -0.79 3.59 -0.00 1.80 1.43 -0.95 -5.06 118.68 118.68 2kxy s LEU 71 Ca 0.15 0.03 0.04 0.00 -1.03 0.00 0.00 54.13 53.33 2kxy s LEU 71 Cb -0.13 -1.87 -0.01 0.00 0.03 0.00 0.00 46.19 44.21 2kxy s LEU 71 CO 0.05 0.22 -0.13 -0.54 0.23 0.00 0.00 176.35 176.18 2kxy s LYS 72 N 0.07 1.04 -0.11 1.70 1.02 -1.26 -4.87 119.74 117.33 2kxy s LYS 72 Ca 0.03 -0.51 -0.06 0.00 0.02 0.00 0.00 55.97 55.45 2kxy s LYS 72 Cb -0.13 -1.01 0.04 0.00 -0.52 0.00 0.00 37.83 36.22 2kxy s LYS 72 CO 0.02 0.27 0.25 0.00 -0.92 0.00 0.00 175.35 174.97 2kxy s ALA 73 N -0.39 -0.59 -0.34 5.17 0.00 -1.26 -5.13 121.76 119.22 2kxy s ALA 73 Ca 0.04 1.00 -0.25 0.00 0.00 0.00 0.00 51.96 52.76 2kxy s ALA 73 Cb -0.05 -0.63 0.01 0.00 0.00 0.00 0.00 23.12 22.45 2kxy s ALA 73 CO -0.00 -0.19 0.87 -1.21 0.00 0.00 0.00 175.76 175.22 2kxy s GLU 74 N 1.17 3.88 0.00 0.00 2.02 -1.26 -3.66 118.70 120.85 2kxy s GLU 74 Ca -0.09 0.57 0.00 0.00 0.02 0.00 0.00 54.97 55.48 2kxy s GLU 74 Cb -0.10 -3.78 0.00 0.00 0.10 0.00 0.00 34.13 30.36 2kxy s GLU 74 CO -0.08 -0.84 0.00 0.41 0.02 0.00 0.00 175.26 174.77 2kxy n GLY 75 N 4.31 1.74 3.22 -1.39 0.00 -1.26 -5.07 105.19 106.74 2kxy n GLY 75 Ca 0.06 0.00 -0.14 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 -1.34 1.05 -0.38 1.61 -7.23 -1.24 -4.25 120.40 108.62 2kxy s VAL 76 Ca 0.00 -1.96 -0.12 0.00 -1.81 0.00 0.00 61.98 58.09 2kxy s VAL 76 Cb 0.00 -1.73 0.02 0.00 0.56 0.00 0.00 36.38 35.23 2kxy s VAL 76 CO 0.00 -0.73 0.23 -0.89 -0.31 0.00 0.00 175.10 173.40 2kxy s THR 77 N -3.20 4.81 -0.13 5.32 2.01 0.11 -4.66 115.64 119.89 2kxy s THR 77 Ca 0.14 -0.75 -0.18 0.00 0.31 0.00 0.00 61.69 61.20 2kxy s THR 77 Cb 0.02 -3.66 -0.04 0.00 0.01 0.00 0.00 72.50 68.83 2kxy s THR 77 CO -0.00 -0.23 0.49 -0.69 -0.69 0.00 0.00 174.62 173.50 2kxy s VAL 78 N 1.60 5.17 -0.21 3.82 1.01 -1.26 -2.29 120.40 128.24 2kxy s VAL 78 Ca 0.03 0.97 -0.19 0.00 0.00 0.00 0.00 61.98 62.80 2kxy s VAL 78 Cb -0.19 -3.83 0.06 0.00 0.00 0.00 0.00 36.38 32.42 2kxy s VAL 78 CO 0.08 0.30 0.56 0.00 0.00 0.00 0.00 175.10 176.04 2kxy s GLN 79 N 0.82 0.65 0.07 2.72 -2.07 -1.18 -4.31 119.66 116.35 2kxy s GLN 79 Ca 0.26 0.81 0.17 0.00 -1.82 0.00 0.00 55.36 54.79 2kxy s GLN 79 Cb -0.15 0.29 0.73 0.00 -1.09 0.00 0.00 33.01 32.79 2kxy s GLN 79 CO 0.10 -0.09 1.54 -0.35 -1.32 0.00 0.00 175.29 175.18 2kxy n PRO 80 N 2.96 0.05 -1.81 9.60 -0.04 -1.26 -4.00 135.00 140.50 2kxy n PRO 80 Ca -0.15 0.29 -0.21 0.00 -0.04 0.00 0.00 63.50 63.39 2kxy n PRO 80 Cb 0.56 -1.60 -0.07 0.00 -0.04 0.00 0.00 33.50 32.36 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 -1.69 -5.62 -4.16 3.54 2.88 -1.26 -4.97 113.62 102.34 2kxy n SER 81 Ca 0.03 0.38 -0.24 0.00 -1.33 0.00 0.00 58.87 57.71 2kxy n SER 81 Cb 0.19 -4.88 -0.15 0.00 -0.75 0.00 0.00 64.21 58.62 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 -2.84 1.34 -0.07 2.46 -4.23 -1.26 -2.25 115.64 108.78 2kxy s THR 82 Ca 0.00 -0.76 -0.10 0.00 -1.18 0.00 0.00 61.69 59.65 2kxy s THR 82 Cb 0.00 -1.12 0.02 0.00 1.34 0.00 0.00 72.50 72.74 2kxy s THR 82 CO 0.00 0.35 0.26 0.68 -0.54 0.00 0.00 174.62 175.37 2kxy s VAL 83 N -0.44 0.02 -0.12 2.29 -7.23 -1.25 -5.06 120.40 108.61 2kxy s VAL 83 Ca 0.06 -0.16 -0.16 0.00 -1.81 0.00 0.00 61.98 59.91 2kxy s VAL 83 Cb -0.07 -0.43 -0.05 0.00 0.56 0.00 0.00 36.38 36.40 2kxy s VAL 83 CO -0.00 -0.09 0.39 -0.75 -0.31 0.00 0.00 175.10 174.34 2kxy s LYS 84 N -0.28 4.25 -0.15 4.82 2.20 -1.26 -3.74 119.74 125.58 2kxy s LYS 84 Ca -0.04 0.29 0.01 0.00 -0.36 0.00 0.00 55.97 55.87 2kxy s LYS 84 Cb -0.03 -3.41 0.02 0.00 -1.51 0.00 0.00 37.83 32.90 2kxy s LYS 84 CO 0.01 0.26 -0.16 0.08 -0.36 0.00 0.00 175.35 175.17 2kxy s VAL 85 N 0.35 1.70 -0.25 4.02 1.01 -1.20 -3.88 120.40 122.15 2kxy s VAL 85 Ca 0.22 -0.73 -0.11 0.00 0.00 0.00 0.00 61.98 61.36 2kxy s VAL 85 Cb -0.14 -1.57 -0.05 0.00 0.00 0.00 0.00 36.38 34.62 2kxy s VAL 85 CO 0.08 0.48 0.18 0.20 0.00 0.00 0.00 175.10 176.04 2kxy s ASN 86 N 1.29 6.10 -0.39 3.32 0.01 -0.86 -2.70 114.94 121.70 2kxy s ASN 86 Ca 0.02 0.09 -0.07 0.00 -0.71 0.00 0.00 52.86 52.18 2kxy s ASN 86 Cb -0.13 -2.11 0.07 0.00 0.41 0.00 0.00 41.25 39.48 2kxy s ASN 86 CO -0.09 0.03 0.20 -0.76 -1.51 0.00 0.00 177.10 174.97 2kxy s LEU 87 N 1.26 4.89 -0.07 0.60 1.43 -0.51 -2.36 118.68 123.93 2kxy s LEU 87 Ca 0.08 -1.45 -0.22 0.00 -1.03 0.00 0.00 54.13 51.50 2kxy s LEU 87 Cb -0.14 -1.93 -0.04 0.00 0.03 0.00 0.00 46.19 44.11 2kxy s LEU 87 CO 0.06 -0.47 0.64 -0.54 0.23 0.00 0.00 176.35 176.28 2kxy s LYS 88 N 1.38 4.41 -0.17 1.70 1.02 -0.73 -2.90 119.74 124.45 2kxy s LYS 88 Ca 0.02 0.78 -0.07 0.00 0.02 0.00 0.00 55.97 56.72 2kxy s LYS 88 Cb -0.22 -3.43 -0.04 0.00 -0.52 0.00 0.00 37.83 33.62 2kxy s LYS 88 CO 0.01 0.11 0.05 0.08 -0.92 0.00 0.00 175.35 174.69 2kxy s VAL 89 N 0.67 4.72 -0.28 3.17 1.01 -1.26 -2.47 120.40 125.96 2kxy s VAL 89 Ca 0.34 -0.06 -0.11 0.00 0.00 0.00 0.00 61.98 62.15 2kxy s VAL 89 Cb -0.17 -3.11 -0.05 0.00 0.00 0.00 0.00 36.38 33.05 2kxy s VAL 89 CO 0.16 0.49 0.19 -0.89 0.00 0.00 0.00 175.10 175.05 2kxy s THR 90 N 0.18 5.30 0.02 3.92 2.01 -1.00 -4.82 115.64 121.25 2kxy s THR 90 Ca 0.04 0.17 -0.27 0.00 0.31 0.00 0.00 61.69 61.93 2kxy s THR 90 Cb -0.12 -3.53 -0.04 0.00 0.01 0.00 0.00 72.50 68.82 2kxy s THR 90 CO 0.01 0.25 0.87 -1.10 -0.69 0.00 0.00 174.62 173.96 2kxy s GLN 91 N 1.75 4.55 0.41 4.92 -1.52 -1.26 -2.37 119.66 126.14 2kxy s GLN 91 Ca 0.07 1.23 -0.25 0.00 -1.95 0.00 0.00 55.36 54.46 2kxy s GLN 91 Cb -0.16 -3.41 -0.10 0.00 -0.22 0.00 0.00 33.01 29.11 2kxy s GLN 91 CO 0.11 0.12 1.14 0.36 -0.25 0.00 0.00 175.29 176.77 2kxy n LYS 92 N 3.35 1.64 -2.41 2.91 2.85 -1.13 -4.81 118.16 120.56 2kxy n LYS 92 Ca 0.02 0.58 -0.36 0.00 -1.05 0.00 0.00 58.31 57.50 2kxy n LYS 92 Cb 0.50 -2.20 -0.02 0.00 -0.65 0.00 0.00 35.03 32.66 2kxy n LYS 92 CO 0.00 0.00 0.00 -0.51 -0.05 0.00 0.00 177.40 176.84 2kxy s LEU 93 N -1.03 4.00 0.00 -5.58 2.01 -1.26 -4.89 118.68 111.92 2kxy s LEU 93 Ca 0.62 2.13 0.10 0.00 0.01 0.00 0.00 54.13 56.99 2kxy s LEU 93 Cb -0.54 -4.32 0.61 0.00 0.01 0.00 0.00 46.19 41.95 2kxy s LEU 93 CO 0.58 -0.78 1.08 -0.62 1.01 0.00 0.00 176.35 177.62 2kxy n GLU 94 N -0.52 0.56 -1.76 1.70 1.02 -1.26 -4.82 120.64 115.54 2kxy n GLU 94 Ca 0.07 0.00 -0.40 0.00 -0.02 0.00 0.00 57.16 56.81 2kxy n GLU 94 Cb 0.50 -1.29 0.01 0.00 -0.02 0.00 0.00 31.44 30.64 2kxy n GLU 94 CO 0.00 0.00 0.00 -2.39 1.18 0.00 0.00 177.13 175.92 2kxy n HIS 95 N -0.79 2.77 -2.06 -0.32 1.44 -1.26 -4.91 115.22 110.08 2kxy n HIS 95 Ca 0.08 0.44 -0.42 0.00 -2.01 0.00 0.00 57.72 55.81 2kxy n HIS 95 Cb 0.04 -2.48 -0.03 0.00 0.12 0.00 0.00 29.99 27.64 2kxy n HIS 95 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2kxy s HIS 96 N -1.17 2.93 -0.15 -1.40 3.76 -1.26 -4.99 115.29 113.02 2kxy s HIS 96 Ca 0.59 0.70 -0.30 0.00 -0.15 0.00 0.00 55.06 55.89 2kxy s HIS 96 Cb -0.46 -3.81 0.12 0.00 1.11 0.00 0.00 32.58 29.54 2kxy s HIS 96 CO 0.59 -3.01 0.94 -1.58 -0.85 0.00 0.00 174.74 170.84 2kxy s HIS 97 N 1.71 -0.42 -0.37 1.40 5.04 -1.26 -5.13 115.29 116.25 2kxy s HIS 97 Ca 0.68 0.74 -0.01 0.00 -1.54 0.00 0.00 55.06 54.93 2kxy s HIS 97 Cb -0.38 0.44 0.19 0.00 0.04 0.00 0.00 32.58 32.86 2kxy s HIS 97 CO 0.30 -0.38 0.87 -1.58 -2.34 0.00 0.00 174.74 171.61 2kxy s HIS 98 N -1.07 -0.98 0.11 3.88 2.46 -1.26 -5.15 115.29 113.28 2kxy s HIS 98 Ca -0.03 0.07 0.00 0.00 0.47 0.00 0.00 55.06 55.57 2kxy s HIS 98 Cb -0.01 0.18 0.00 0.00 -0.13 0.00 0.00 32.58 32.63 2kxy s HIS 98 CO 0.03 -0.68 0.00 0.72 -2.47 0.00 0.00 174.74 172.34 2kxy n HIS 99 N 3.82 -2.40 0.18 3.88 8.25 -1.26 -5.37 115.22 122.32 2kxy n HIS 99 Ca 0.09 0.61 0.01 0.00 -0.26 0.00 0.00 57.72 58.18 2kxy n HIS 99 Cb 0.60 -1.04 0.08 0.00 1.12 0.00 0.00 29.99 30.76 2kxy n HIS 99 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59