#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 3.72 0.31 -0.18 -1.09 -1.26 -4.77 121.20 117.93 2kxy s ILE 2 Ca 0.00 1.32 0.00 0.00 -2.23 0.00 0.00 60.65 59.74 2kxy s ILE 2 Cb 0.00 -3.84 0.00 0.00 -1.58 0.00 0.00 42.46 37.04 2kxy s ILE 2 CO 0.00 0.15 0.00 -1.20 -1.23 0.00 0.00 174.94 172.66 2kxy n SER 3 N 3.33 -2.67 0.00 3.58 7.64 -1.26 -4.97 113.62 119.27 2kxy n SER 3 Ca 0.07 0.59 0.00 0.00 1.01 0.00 0.00 58.87 60.54 2kxy n SER 3 Cb 0.45 2.65 0.00 0.00 -1.01 0.00 0.00 64.21 66.30 2kxy n SER 3 CO 0.00 0.00 0.00 -0.11 -3.01 0.00 0.00 175.04 171.92 2kxy n LEU 4 N -3.13 0.00 -4.74 -3.43 7.94 -1.26 -4.66 117.00 107.71 2kxy n LEU 4 Ca 0.00 0.00 -0.35 0.00 -1.11 0.00 0.00 56.01 54.55 2kxy n LEU 4 Cb 0.00 0.00 0.06 0.00 0.53 0.00 0.00 43.42 44.01 2kxy n LEU 4 CO 0.00 0.00 0.80 -0.13 -1.11 0.00 0.00 177.39 176.95 2kxy s ARG 5 N 0.00 2.61 0.32 1.96 0.52 -1.26 -4.94 118.95 118.16 2kxy s ARG 5 Ca 0.00 1.72 -0.29 0.00 -0.52 0.00 0.00 55.73 56.64 2kxy s ARG 5 Cb 0.00 -1.90 -0.10 0.00 0.52 0.00 0.00 34.95 33.47 2kxy s ARG 5 CO 0.00 -1.46 1.38 0.15 0.02 0.00 0.00 175.30 175.38 2kxy s LYS 6 N -3.70 4.28 0.13 3.54 -0.14 -1.26 -5.02 119.74 117.56 2kxy s LYS 6 Ca 0.74 2.32 0.08 0.00 -1.36 0.00 0.00 55.97 57.75 2kxy s LYS 6 Cb -0.28 -3.06 -0.04 0.00 -1.68 0.00 0.00 37.83 32.77 2kxy s LYS 6 CO 0.39 -0.31 -0.11 -0.51 -0.76 0.00 0.00 175.35 174.05 2kxy s LEU 7 N -1.56 2.96 -0.20 3.17 1.43 -1.26 -5.13 118.68 118.08 2kxy s LEU 7 Ca 0.52 -0.48 -0.27 0.00 -1.03 0.00 0.00 54.13 52.87 2kxy s LEU 7 Cb -0.42 -1.73 0.07 0.00 0.03 0.00 0.00 46.19 44.14 2kxy s LEU 7 CO 0.53 0.15 0.72 -0.55 0.23 0.00 0.00 176.35 177.44 2kxy s SER 8 N -2.40 -0.71 0.19 2.29 0.15 -1.26 -4.09 113.70 107.87 2kxy s SER 8 Ca 0.22 1.19 -0.11 0.00 0.70 0.00 0.00 55.95 57.95 2kxy s SER 8 Cb -0.10 1.15 -0.00 0.00 -1.71 0.00 0.00 66.02 65.35 2kxy s SER 8 CO 0.14 -0.36 0.37 -0.54 1.20 0.00 0.00 173.24 174.05 2kxy s LYS 9 N -0.13 1.30 -0.03 5.44 1.02 -1.07 -4.99 119.74 121.27 2kxy s LYS 9 Ca -0.03 -1.16 0.07 0.00 0.02 0.00 0.00 55.97 54.86 2kxy s LYS 9 Cb -0.03 0.42 -0.01 0.00 -0.52 0.00 0.00 37.83 37.68 2kxy s LYS 9 CO 0.04 -0.51 -0.23 -1.12 -0.92 0.00 0.00 175.35 172.61 2kxy s SER 10 N -2.97 2.79 0.03 2.83 0.01 -1.26 -1.05 113.70 114.08 2kxy s SER 10 Ca 0.18 -0.45 0.08 0.00 1.31 0.00 0.00 55.95 57.07 2kxy s SER 10 Cb 0.02 -0.52 -0.02 0.00 0.21 0.00 0.00 66.02 65.70 2kxy s SER 10 CO 0.02 0.26 -0.22 0.68 0.41 0.00 0.00 173.24 174.39 2kxy s VAL 11 N -0.35 1.78 0.33 3.43 -7.23 -1.23 -5.03 120.40 112.10 2kxy s VAL 11 Ca 0.03 -1.19 -0.27 0.00 -1.81 0.00 0.00 61.98 58.74 2kxy s VAL 11 Cb -0.11 -1.53 -0.09 0.00 0.56 0.00 0.00 36.38 35.21 2kxy s VAL 11 CO 0.01 0.29 1.09 -2.16 -0.31 0.00 0.00 175.10 174.02 2kxy s PRO 12 N -1.07 4.44 -0.15 4.82 0.04 -1.26 -4.18 135.00 137.65 2kxy s PRO 12 Ca 0.09 1.71 -0.06 0.00 0.04 0.00 0.00 61.00 62.77 2kxy s PRO 12 Cb -0.09 -2.94 -0.04 0.00 0.04 0.00 0.00 34.50 31.47 2kxy s PRO 12 CO 0.01 0.06 0.07 0.08 0.04 0.00 0.00 177.00 177.26 2kxy s VAL 13 N -1.34 4.86 0.07 -0.36 1.01 -1.10 -2.99 120.40 120.54 2kxy s VAL 13 Ca 0.50 -0.02 0.06 0.00 0.00 0.00 0.00 61.98 62.52 2kxy s VAL 13 Cb -0.29 -3.14 -0.03 0.00 0.00 0.00 0.00 36.38 32.93 2kxy s VAL 13 CO 0.36 0.53 -0.17 -0.54 0.00 0.00 0.00 175.10 175.28 2kxy s LYS 14 N -0.25 1.04 -0.08 2.72 1.02 -0.87 -4.98 119.74 118.34 2kxy s LYS 14 Ca 0.08 -0.96 0.02 0.00 0.02 0.00 0.00 55.97 55.12 2kxy s LYS 14 Cb -0.12 -1.14 -0.03 0.00 -0.52 0.00 0.00 37.83 36.02 2kxy s LYS 14 CO 0.01 0.27 -0.11 -0.51 -0.92 0.00 0.00 175.35 174.10 2kxy s LEU 15 N -1.54 2.93 -0.26 3.17 1.43 -1.26 -2.50 118.68 120.64 2kxy s LEU 15 Ca 0.03 -0.14 0.02 0.00 -1.03 0.00 0.00 54.13 53.01 2kxy s LEU 15 Cb -0.09 -1.63 0.06 0.00 0.03 0.00 0.00 46.19 44.56 2kxy s LEU 15 CO 0.03 0.31 -0.10 -0.70 0.23 0.00 0.00 176.35 176.12 2kxy s GLU 16 N -0.53 2.29 0.12 1.70 2.56 -1.24 -4.98 118.70 118.61 2kxy s GLU 16 Ca 0.08 -1.32 -0.31 0.00 0.00 0.00 0.00 54.97 53.41 2kxy s GLU 16 Cb -0.12 -2.92 -0.07 0.00 2.00 0.00 0.00 34.13 33.02 2kxy s GLU 16 CO 0.02 -0.57 1.32 -0.51 -0.56 0.00 0.00 175.26 174.97 2kxy s LEU 17 N 1.12 4.38 0.02 2.70 1.02 -1.26 -3.16 118.68 123.50 2kxy s LEU 17 Ca -0.08 2.26 0.04 0.00 0.02 0.00 0.00 54.13 56.37 2kxy s LEU 17 Cb -0.20 -3.59 -0.02 0.00 0.02 0.00 0.00 46.19 42.41 2kxy s LEU 17 CO -0.05 -0.58 -0.14 0.42 0.02 0.00 0.00 176.35 176.03 2kxy s THR 18 N 0.89 1.07 0.00 5.49 -4.23 -1.19 -4.97 115.64 112.70 2kxy s THR 18 Ca 0.61 -0.80 0.00 0.00 -1.18 0.00 0.00 61.69 60.33 2kxy s THR 18 Cb -0.35 -0.94 0.00 0.00 1.34 0.00 0.00 72.50 72.55 2kxy s THR 18 CO 0.31 0.14 0.00 0.61 -0.54 0.00 0.00 174.62 175.14 2kxy n GLY 19 N 2.29 2.23 3.74 3.99 0.00 -1.26 -2.76 105.19 113.42 2kxy n GLY 19 Ca -0.16 -2.11 -0.39 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 7.03 0.22 1.61 -4.77 -1.26 -4.90 116.67 114.59 2kxy s ASP 20 Ca 0.00 1.24 -0.30 0.00 -3.30 0.00 0.00 52.55 50.18 2kxy s ASP 20 Cb 0.00 -2.41 -0.10 0.00 -1.09 0.00 0.00 42.92 39.33 2kxy s ASP 20 CO 0.00 -0.00 1.44 -0.54 0.70 0.00 0.00 175.17 176.77 2kxy s LYS 21 N 0.22 4.28 0.46 2.11 1.02 -1.26 -4.42 119.74 122.15 2kxy s LYS 21 Ca 0.35 2.27 -0.23 0.00 0.02 0.00 0.00 55.97 58.37 2kxy s LYS 21 Cb -0.19 -3.14 -0.07 0.00 -0.52 0.00 0.00 37.83 33.91 2kxy s LYS 21 CO 0.19 -0.44 1.22 0.00 -0.92 0.00 0.00 175.35 175.40 2kxy s ALA 22 N 0.30 3.01 0.22 5.17 0.00 -1.26 -4.90 121.76 124.31 2kxy s ALA 22 Ca 0.61 1.06 0.35 0.00 0.00 0.00 0.00 51.96 53.98 2kxy s ALA 22 Cb -0.41 -3.43 1.76 0.00 0.00 0.00 0.00 23.12 21.03 2kxy s ALA 22 CO 0.39 -0.80 2.06 0.77 0.00 0.00 0.00 175.76 178.19 2kxy h SER 23 N 2.12 0.00 1.46 0.00 0.02 -2.01 -1.02 113.55 114.12 2kxy h SER 23 Ca -0.50 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.43 2kxy h SER 23 Cb 1.26 0.00 -0.00 0.00 0.14 0.00 0.00 62.40 63.79 2kxy h SER 23 CO 0.60 0.00 -0.55 -1.13 -1.14 0.00 0.00 176.83 174.61 2kxy h ASN 24 N 0.00 0.00 -3.37 3.07 -1.24 -1.96 -3.45 115.58 108.63 2kxy h ASN 24 Ca 0.00 0.00 -0.63 0.00 0.71 0.00 0.00 56.30 56.38 2kxy h ASN 24 Cb 0.17 0.00 -0.21 0.00 0.73 0.00 0.00 38.32 39.01 2kxy h ASN 24 CO 0.00 0.09 -0.63 -0.69 -1.29 0.00 0.00 177.43 174.90 2kxy s VAL 25 N -3.23 4.18 -0.08 2.57 1.01 -0.39 -1.37 120.40 123.09 2kxy s VAL 25 Ca 0.03 -0.24 -0.11 0.00 0.00 0.00 0.00 61.98 61.66 2kxy s VAL 25 Cb 0.07 -2.87 -0.29 0.00 0.00 0.00 0.00 36.38 33.29 2kxy s VAL 25 CO 0.74 0.45 0.54 -1.28 0.00 0.00 0.00 175.10 175.55 2kxy h SER 26 N 7.07 0.51 -5.06 3.32 0.87 -1.68 -3.40 113.55 115.17 2kxy h SER 26 Ca -0.35 -0.93 -0.04 0.00 -1.23 0.00 0.00 61.79 59.25 2kxy h SER 26 Cb 1.18 -0.17 -0.12 0.00 -0.44 0.00 0.00 62.40 62.85 2kxy h SER 26 CO 0.64 1.79 0.01 -0.55 -0.53 0.00 0.00 176.83 178.19 2kxy s SER 27 N -7.18 -0.31 0.01 6.23 0.15 -1.26 -5.08 113.70 106.27 2kxy s SER 27 Ca -0.19 -0.30 0.04 0.00 0.70 0.00 0.00 55.95 56.20 2kxy s SER 27 Cb 0.06 0.53 -0.01 0.00 -1.71 0.00 0.00 66.02 64.88 2kxy s SER 27 CO 0.81 -0.93 -0.12 -0.63 1.20 0.00 0.00 173.24 173.57 2kxy s ILE 28 N -3.81 0.92 0.11 6.45 1.01 -1.26 -2.36 121.20 122.25 2kxy s ILE 28 Ca 0.04 -0.68 0.05 0.00 0.00 0.00 0.00 60.65 60.06 2kxy s ILE 28 Cb 0.01 -0.81 -0.04 0.00 0.01 0.00 0.00 42.46 41.63 2kxy s ILE 28 CO -0.10 0.12 -0.13 -0.44 0.00 0.00 0.00 174.94 174.39 2kxy s SER 29 N -0.64 1.83 0.05 3.58 0.01 -1.00 -5.04 113.70 112.48 2kxy s SER 29 Ca 0.02 -0.78 -0.07 0.00 1.31 0.00 0.00 55.95 56.43 2kxy s SER 29 Cb -0.06 -0.05 -0.01 0.00 0.21 0.00 0.00 66.02 66.12 2kxy s SER 29 CO 0.00 -0.16 0.12 -0.72 0.41 0.00 0.00 173.24 172.89 2kxy s TYR 30 N -2.09 0.19 0.18 2.43 -0.85 -1.26 -1.82 117.35 114.13 2kxy s TYR 30 Ca 0.07 -0.52 -0.09 0.00 -0.52 0.00 0.00 57.07 56.00 2kxy s TYR 30 Cb -0.05 -0.12 -0.01 0.00 0.38 0.00 0.00 41.96 42.16 2kxy s TYR 30 CO 0.02 -0.42 0.32 -1.12 -1.52 0.00 0.00 175.55 172.83 2kxy s SER 31 N -2.34 0.01 -0.06 -0.18 0.01 -1.13 -5.03 113.70 104.98 2kxy s SER 31 Ca -0.02 -0.91 -0.08 0.00 1.31 0.00 0.00 55.95 56.25 2kxy s SER 31 Cb 0.01 0.47 0.02 0.00 0.21 0.00 0.00 66.02 66.72 2kxy s SER 31 CO -0.06 -0.94 0.21 0.72 0.41 0.00 0.00 173.24 173.58 2kxy s PHE 32 N -3.99 -0.19 0.19 2.43 -0.12 -1.26 -3.33 117.98 111.72 2kxy s PHE 32 Ca 0.20 0.44 0.00 0.00 -0.05 0.00 0.00 56.93 57.52 2kxy s PHE 32 Cb 0.03 0.06 0.10 0.00 -0.63 0.00 0.00 43.02 42.57 2kxy s PHE 32 CO 0.03 -0.17 1.46 0.38 -0.05 0.00 0.00 175.22 176.87 2kxy h ASP 33 N 5.39 0.41 0.00 1.98 2.03 -1.99 -3.42 116.42 120.82 2kxy h ASP 33 Ca -0.27 -0.26 0.00 0.00 -0.73 0.00 0.00 57.03 55.77 2kxy h ASP 33 Cb 1.19 -0.12 0.00 0.00 -0.83 0.00 0.00 39.33 39.57 2kxy h ASP 33 CO 0.38 0.99 -0.22 0.54 -1.03 0.00 0.00 179.24 179.90 2kxy n ARG 34 N -3.83 0.00 -1.52 4.15 5.12 -1.26 -5.02 116.66 114.30 2kxy n ARG 34 Ca -0.04 0.00 -0.18 0.00 -1.93 0.00 0.00 57.85 55.70 2kxy n ARG 34 Cb 0.69 -0.34 -0.08 0.00 -1.16 0.00 0.00 32.46 31.58 2kxy n ARG 34 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 2kxy n GLY 35 N 2.75 1.72 3.03 -0.13 0.00 -1.26 -4.94 105.19 106.36 2kxy n GLY 35 Ca 0.00 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.53 -0.21 0.18 1.61 3.76 -1.26 -2.70 115.29 114.14 2kxy s HIS 36 Ca 0.00 0.51 0.03 0.00 -0.15 0.00 0.00 55.06 55.45 2kxy s HIS 36 Cb 0.00 0.03 -0.05 0.00 1.11 0.00 0.00 32.58 33.68 2kxy s HIS 36 CO 0.00 -0.13 -0.03 0.14 -0.85 0.00 0.00 174.74 173.87 2kxy s VAL 37 N 0.46 0.91 -0.13 -0.90 -7.23 -1.26 -5.05 120.40 107.21 2kxy s VAL 37 Ca -0.03 -2.01 -0.06 0.00 -1.81 0.00 0.00 61.98 58.07 2kxy s VAL 37 Cb -0.04 -2.08 -0.04 0.00 0.56 0.00 0.00 36.38 34.77 2kxy s VAL 37 CO -0.02 -0.53 0.09 -0.89 -0.31 0.00 0.00 175.10 173.44 2kxy s THR 38 N -3.50 5.05 0.13 5.32 2.01 -1.24 -3.49 115.64 119.92 2kxy s THR 38 Ca 0.22 0.04 0.10 0.00 0.31 0.00 0.00 61.69 62.36 2kxy s THR 38 Cb 0.05 -3.21 -0.04 0.00 0.01 0.00 0.00 72.50 69.31 2kxy s THR 38 CO 0.04 0.57 -0.20 0.27 -0.69 0.00 0.00 174.62 174.61 2kxy s ILE 39 N -0.63 2.67 -0.04 1.82 -4.36 -0.21 -2.91 121.20 117.55 2kxy s ILE 39 Ca 0.12 -1.61 0.03 0.00 -0.26 0.00 0.00 60.65 58.93 2kxy s ILE 39 Cb -0.12 -2.22 0.00 0.00 1.25 0.00 0.00 42.46 41.37 2kxy s ILE 39 CO 0.02 0.08 -0.11 0.54 0.24 0.00 0.00 174.94 175.71 2kxy s VAL 40 N -1.18 0.98 -3.29 8.37 0.11 -1.18 -2.58 120.40 121.64 2kxy s VAL 40 Ca 0.17 -0.46 0.00 0.00 -2.93 0.00 0.00 61.98 58.77 2kxy s VAL 40 Cb -0.10 -0.87 0.00 0.00 -1.53 0.00 0.00 36.38 33.88 2kxy s VAL 40 CO 0.09 0.30 0.00 0.61 -3.33 0.00 0.00 175.10 172.77 2kxy n GLY 41 N 3.35 -0.58 3.83 6.54 0.00 -1.26 -2.49 105.19 114.59 2kxy n GLY 41 Ca -0.19 -0.95 -0.32 0.00 0.00 0.00 0.00 46.02 44.56 2kxy n GLY 41 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 2kxy s SER 42 N -4.00 6.04 0.33 1.61 0.15 -1.26 -4.55 113.70 112.02 2kxy s SER 42 Ca 0.00 1.61 0.03 0.00 0.70 0.00 0.00 55.95 58.29 2kxy s SER 42 Cb 0.00 -2.50 0.59 0.00 -1.71 0.00 0.00 66.02 62.39 2kxy s SER 42 CO 0.00 -0.99 1.91 -0.61 1.20 0.00 0.00 173.24 174.75 2kxy h GLN 43 N 0.14 0.65 -0.51 5.44 5.75 -1.96 -2.46 115.11 122.16 2kxy h GLN 43 Ca -0.45 -0.11 -0.01 0.00 -0.15 0.00 0.00 58.65 57.93 2kxy h GLN 43 Cb 1.20 -0.11 -0.02 0.00 1.07 0.00 0.00 27.48 29.61 2kxy h GLN 43 CO 0.59 0.58 0.27 0.93 -2.65 0.00 0.00 178.83 178.56 2kxy h GLU 44 N 0.64 0.71 -0.74 1.69 5.08 -1.99 -0.37 114.58 119.60 2kxy h GLU 44 Ca 0.15 -0.09 -0.06 0.00 -1.00 0.00 0.00 59.36 58.36 2kxy h GLU 44 Cb 0.21 -0.14 -0.03 0.00 0.50 0.00 0.00 28.75 29.29 2kxy h GLU 44 CO -0.01 0.56 0.22 0.00 -1.00 0.00 0.00 179.01 178.79 2kxy h ALA 45 N 1.11 0.99 -0.53 3.43 0.00 -1.86 -2.71 119.26 119.68 2kxy h ALA 45 Ca 0.18 -0.23 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 2kxy h ALA 45 Cb 0.06 -0.29 -0.02 0.00 0.00 0.00 0.00 17.79 17.55 2kxy h ALA 45 CO -0.03 0.67 -0.04 0.52 0.00 0.00 0.00 179.25 180.37 2kxy h MET 46 N 1.11 0.94 -0.17 0.00 2.86 -1.12 -2.73 114.93 115.82 2kxy h MET 46 Ca 0.24 -0.30 -0.01 0.00 -2.06 0.00 0.00 59.70 57.57 2kxy h MET 46 Cb 0.32 -0.08 -0.01 0.00 0.06 0.00 0.00 31.60 31.88 2kxy h MET 46 CO -0.01 0.96 0.06 -0.44 1.06 0.00 0.00 176.91 178.54 2kxy h ASP 47 N 0.86 0.21 -0.14 1.22 3.32 -0.76 -2.31 116.42 118.82 2kxy h ASP 47 Ca 0.15 -0.01 -0.22 0.00 0.02 0.00 0.00 57.03 56.97 2kxy h ASP 47 Cb 0.57 -0.05 0.01 0.00 0.22 0.00 0.00 39.33 40.07 2kxy h ASP 47 CO 0.03 0.20 -0.77 0.11 -1.72 0.00 0.00 179.24 177.10 2kxy h LYS 48 N 0.24 0.77 -6.20 3.56 1.57 -1.28 -3.42 116.57 111.81 2kxy h LYS 48 Ca 0.06 -0.64 -0.58 0.00 -1.87 0.00 0.00 60.65 57.62 2kxy h LYS 48 Cb 0.07 0.14 -0.07 0.00 0.08 0.00 0.00 32.23 32.45 2kxy h LYS 48 CO -0.01 1.25 0.76 0.42 -0.57 0.00 0.00 179.45 181.31 2kxy s ILE 49 N -3.71 4.57 -0.03 1.86 1.01 -0.87 -4.85 121.20 119.17 2kxy s ILE 49 Ca -0.11 1.65 0.08 0.00 0.00 0.00 0.00 60.65 62.27 2kxy s ILE 49 Cb 0.08 -4.37 -0.12 0.00 0.01 0.00 0.00 42.46 38.07 2kxy s ILE 49 CO 0.90 -0.43 0.13 -0.67 0.00 0.00 0.00 174.94 174.87 2kxy n ASP 50 N 6.73 3.08 -3.57 3.58 2.03 -1.26 -4.87 116.55 122.27 2kxy n ASP 50 Ca 0.11 0.00 -0.06 0.00 0.52 0.00 0.00 54.79 55.36 2kxy n ASP 50 Cb 0.47 1.15 -0.02 0.00 -0.72 0.00 0.00 41.12 42.01 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 -3.30 -0.24 -0.21 1.67 1.04 -1.26 -4.49 113.70 106.92 2kxy s SER 51 Ca -0.03 -0.05 -0.03 0.00 0.48 0.00 0.00 55.95 56.32 2kxy s SER 51 Cb 0.04 0.29 -0.01 0.00 0.10 0.00 0.00 66.02 66.44 2kxy s SER 51 CO 0.34 -0.48 -0.06 -0.63 0.98 0.00 0.00 173.24 173.39 2kxy s ILE 52 N -2.82 3.28 -0.18 -1.02 1.01 -1.16 -5.05 121.20 115.26 2kxy s ILE 52 Ca 0.08 -0.53 -0.11 0.00 0.00 0.00 0.00 60.65 60.09 2kxy s ILE 52 Cb -0.01 -2.47 -0.05 0.00 0.01 0.00 0.00 42.46 39.94 2kxy s ILE 52 CO -0.06 0.44 0.17 -0.89 0.00 0.00 0.00 174.94 174.60 2kxy s THR 53 N 1.31 5.39 -0.37 2.92 2.01 -1.26 -2.06 115.64 123.58 2kxy s THR 53 Ca 0.04 0.28 0.00 0.00 0.31 0.00 0.00 61.69 62.32 2kxy s THR 53 Cb -0.14 -3.50 0.13 0.00 0.01 0.00 0.00 72.50 68.99 2kxy s THR 53 CO -0.03 0.44 0.19 -0.69 -0.69 0.00 0.00 174.62 173.84 2kxy s VAL 54 N 0.29 0.77 0.37 3.82 1.01 -1.04 -5.02 120.40 120.59 2kxy s VAL 54 Ca 0.10 -1.88 -0.25 0.00 0.00 0.00 0.00 61.98 59.96 2kxy s VAL 54 Cb -0.12 -1.56 -0.09 0.00 0.00 0.00 0.00 36.38 34.61 2kxy s VAL 54 CO -0.00 -0.86 1.00 -2.16 0.00 0.00 0.00 175.10 173.08 2kxy s PRO 55 N 1.01 4.34 -0.05 2.72 0.04 -1.26 -3.70 135.00 138.10 2kxy s PRO 55 Ca 0.15 1.42 0.02 0.00 0.04 0.00 0.00 61.00 62.63 2kxy s PRO 55 Cb -0.22 -2.63 0.02 0.00 0.04 0.00 0.00 34.50 31.71 2kxy s PRO 55 CO -0.08 0.03 -0.08 0.08 0.04 0.00 0.00 177.00 177.00 2kxy s VAL 56 N -1.67 0.77 0.03 -0.36 1.01 -1.19 -4.95 120.40 114.04 2kxy s VAL 56 Ca 0.55 -0.27 -0.30 0.00 0.00 0.00 0.00 61.98 61.96 2kxy s VAL 56 Cb -0.20 -0.74 -0.06 0.00 0.00 0.00 0.00 36.38 35.38 2kxy s VAL 56 CO 0.25 0.27 1.39 1.51 0.00 0.00 0.00 175.10 178.53 2kxy s ASP 57 N 0.77 6.85 -0.01 3.32 -4.77 -1.26 -3.19 116.67 118.38 2kxy s ASP 57 Ca -0.13 2.16 0.21 0.00 -3.30 0.00 0.00 52.55 51.50 2kxy s ASP 57 Cb -0.15 -2.57 -0.26 0.00 -1.09 0.00 0.00 42.92 38.85 2kxy s ASP 57 CO 0.02 -0.69 0.77 2.30 0.70 0.00 0.00 175.17 178.26 2kxy n ILE 58 N 4.47 0.00 -0.32 2.11 -5.35 -1.11 -4.41 119.36 114.74 2kxy n ILE 58 Ca 0.13 -0.15 -0.00 0.00 -0.27 0.00 0.00 62.75 62.45 2kxy n ILE 58 Cb 0.43 0.70 0.17 0.00 -1.74 0.00 0.00 39.64 39.20 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 1.03 0.53 7.28 0.02 -1.78 -0.85 113.55 119.79 2kxy h SER 59 Ca 0.00 -0.02 0.00 0.00 -0.84 0.00 0.00 61.79 60.93 2kxy h SER 59 Cb 0.65 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.94 2kxy h SER 59 CO 0.00 0.73 -0.16 1.67 -1.14 0.00 0.00 176.83 177.93 2kxy n GLN 60 N -4.42 0.40 -3.23 3.45 -0.06 -1.26 -4.75 117.38 107.51 2kxy n GLN 60 Ca 0.12 -0.14 -0.41 0.00 -2.00 0.00 0.00 57.00 54.56 2kxy n GLN 60 Cb 0.06 -1.50 -0.08 0.00 -4.06 0.00 0.00 30.24 24.66 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 5.00 0.00 1.69 1.01 -0.32 -4.84 120.40 120.24 2kxy s VAL 61 Ca 0.22 0.32 0.00 0.00 0.00 0.00 0.00 61.98 62.52 2kxy s VAL 61 Cb 0.19 -3.98 0.00 0.00 0.00 0.00 0.00 36.38 32.59 2kxy s VAL 61 CO 0.53 -0.25 0.41 0.35 0.00 0.00 0.00 175.10 176.14 2kxy n THR 62 N 5.46 0.16 -3.72 3.92 -2.24 -1.26 -4.90 114.28 111.70 2kxy n THR 62 Ca -0.04 -0.24 -0.10 0.00 -2.27 0.00 0.00 64.05 61.39 2kxy n THR 62 Cb 0.49 1.26 -0.05 0.00 -2.10 0.00 0.00 70.33 69.93 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 1.13 0.34 -0.78 -1.05 -1.26 -5.02 118.70 111.90 2kxy s GLU 63 Ca 0.00 -0.83 -0.29 0.00 -0.15 0.00 0.00 54.97 53.70 2kxy s GLU 63 Cb 0.00 0.46 -0.11 0.00 -0.44 0.00 0.00 34.13 34.04 2kxy s GLU 63 CO 0.00 -0.44 1.46 -0.51 0.95 0.00 0.00 175.26 176.72 2kxy s ASP 64 N -2.85 6.47 0.17 0.83 1.01 -1.26 -4.70 116.67 116.34 2kxy s ASP 64 Ca 0.06 2.92 -0.24 0.00 0.71 0.00 0.00 52.55 56.00 2kxy s ASP 64 Cb 0.02 -2.65 0.06 0.00 1.01 0.00 0.00 42.92 41.35 2kxy s ASP 64 CO -0.08 -0.79 0.94 0.28 0.21 0.00 0.00 175.17 175.73 2kxy s THR 65 N -0.83 0.00 -0.10 -1.27 -1.32 -1.15 -5.03 115.64 105.94 2kxy s THR 65 Ca 0.54 -0.70 -0.10 0.00 -1.21 0.00 0.00 61.69 60.22 2kxy s THR 65 Cb -0.45 -2.05 0.03 0.00 -1.51 0.00 0.00 72.50 68.52 2kxy s THR 65 CO 0.57 0.00 0.29 -0.44 -2.21 0.00 0.00 174.62 172.82 2kxy s SER 66 N -2.96 -0.29 -0.05 8.08 0.01 -1.26 -1.60 113.70 115.63 2kxy s SER 66 Ca 0.13 0.55 -0.09 0.00 1.31 0.00 0.00 55.95 57.84 2kxy s SER 66 Cb -0.02 0.57 0.02 0.00 0.21 0.00 0.00 66.02 66.80 2kxy s SER 66 CO 0.03 -0.12 0.22 -1.59 0.41 0.00 0.00 173.24 172.19 2kxy s LYS 67 N 0.05 0.42 0.14 12.44 -2.85 -1.17 -5.01 119.74 123.76 2kxy s LYS 67 Ca -0.01 -0.00 -0.28 0.00 -1.00 0.00 0.00 55.97 54.68 2kxy s LYS 67 Cb -0.02 0.19 -0.07 0.00 -2.06 0.00 0.00 37.83 35.87 2kxy s LYS 67 CO 0.01 -0.09 0.89 0.99 0.10 0.00 0.00 175.35 177.25 2kxy s THR 68 N -0.63 4.42 -0.15 3.79 2.01 -1.26 -3.81 115.64 120.00 2kxy s THR 68 Ca -0.07 1.93 0.00 0.00 0.31 0.00 0.00 61.69 63.86 2kxy s THR 68 Cb -0.04 -4.26 -0.00 0.00 0.01 0.00 0.00 72.50 68.21 2kxy s THR 68 CO 0.02 0.40 -0.15 -0.76 -0.69 0.00 0.00 174.62 173.44 2kxy s LEU 69 N -0.48 2.52 -0.09 4.42 1.43 -1.24 -5.03 118.68 120.22 2kxy s LEU 69 Ca 0.42 -0.45 -0.17 0.00 -1.03 0.00 0.00 54.13 52.90 2kxy s LEU 69 Cb -0.23 -1.57 -0.05 0.00 0.03 0.00 0.00 46.19 44.37 2kxy s LEU 69 CO 0.28 0.09 0.45 -1.83 0.23 0.00 0.00 176.35 175.58 2kxy s GLU 70 N 0.77 4.25 -0.16 1.70 -1.05 -1.26 -4.04 118.70 118.90 2kxy s GLU 70 Ca -0.06 0.42 -0.05 0.00 -0.15 0.00 0.00 54.97 55.13 2kxy s GLU 70 Cb -0.15 -3.39 -0.03 0.00 -0.44 0.00 0.00 34.13 30.12 2kxy s GLU 70 CO 0.01 0.28 -0.01 -0.51 0.95 0.00 0.00 175.26 175.98 2kxy s LEU 71 N 0.24 3.39 0.00 1.83 1.43 -0.88 -5.06 118.68 119.64 2kxy s LEU 71 Ca 0.25 -0.08 0.04 0.00 -1.03 0.00 0.00 54.13 53.31 2kxy s LEU 71 Cb -0.15 -1.83 -0.01 0.00 0.03 0.00 0.00 46.19 44.22 2kxy s LEU 71 CO 0.11 0.17 -0.12 -0.54 0.23 0.00 0.00 176.35 176.19 2kxy s LYS 72 N 0.38 0.91 0.00 1.70 1.02 -1.26 -4.77 119.74 117.72 2kxy s LYS 72 Ca -0.02 -0.49 0.00 0.00 0.02 0.00 0.00 55.97 55.48 2kxy s LYS 72 Cb -0.14 -0.88 -0.00 0.00 -0.52 0.00 0.00 37.83 36.28 2kxy s LYS 72 CO 0.02 0.24 -0.01 0.00 -0.92 0.00 0.00 175.35 174.68 2kxy s ALA 73 N -0.42 0.08 -0.00 5.17 0.00 -1.26 -5.08 121.76 120.25 2kxy s ALA 73 Ca 0.03 -0.15 -0.24 0.00 0.00 0.00 0.00 51.96 51.60 2kxy s ALA 73 Cb -0.05 0.02 -0.05 0.00 0.00 0.00 0.00 23.12 23.04 2kxy s ALA 73 CO -0.00 -0.02 0.72 -1.21 0.00 0.00 0.00 175.76 175.25 2kxy s GLU 74 N -0.33 4.44 0.00 0.00 0.41 -1.26 -3.78 118.70 118.19 2kxy s GLU 74 Ca -0.03 0.95 0.00 0.00 -0.41 0.00 0.00 54.97 55.48 2kxy s GLU 74 Cb -0.02 -3.39 0.00 0.00 -1.78 0.00 0.00 34.13 28.94 2kxy s GLU 74 CO -0.00 0.22 0.00 0.41 -0.49 0.00 0.00 175.26 175.40 2kxy n GLY 75 N 2.65 2.19 3.31 -1.39 0.00 -1.26 -5.02 105.19 105.66 2kxy n GLY 75 Ca -0.03 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.33 1.03 -0.29 1.61 -7.23 -1.25 -4.73 120.40 107.22 2kxy s VAL 76 Ca 0.00 -2.04 -0.04 0.00 -1.81 0.00 0.00 61.98 58.10 2kxy s VAL 76 Cb 0.00 -2.23 0.03 0.00 0.56 0.00 0.00 36.38 34.74 2kxy s VAL 76 CO 0.00 -0.42 0.02 -0.89 -0.31 0.00 0.00 175.10 173.50 2kxy s THR 77 N -3.42 3.35 -0.06 5.32 2.01 -1.04 -4.57 115.64 117.24 2kxy s THR 77 Ca 0.26 -1.05 -0.20 0.00 0.31 0.00 0.00 61.69 61.00 2kxy s THR 77 Cb 0.05 -2.80 -0.05 0.00 0.01 0.00 0.00 72.50 69.71 2kxy s THR 77 CO 0.07 0.02 0.57 -0.69 -0.69 0.00 0.00 174.62 173.90 2kxy s VAL 78 N 1.37 5.04 -0.13 3.82 1.01 -1.26 -3.10 120.40 127.14 2kxy s VAL 78 Ca -0.01 1.18 -0.21 0.00 0.00 0.00 0.00 61.98 62.93 2kxy s VAL 78 Cb -0.18 -3.91 0.05 0.00 0.00 0.00 0.00 36.38 32.34 2kxy s VAL 78 CO -0.00 0.36 0.54 0.00 0.00 0.00 0.00 175.10 175.99 2kxy s GLN 79 N 0.27 0.75 0.04 2.72 1.03 -1.14 -4.30 119.66 119.03 2kxy s GLN 79 Ca 0.30 0.46 0.17 0.00 0.04 0.00 0.00 55.36 56.33 2kxy s GLN 79 Cb -0.17 0.36 0.70 0.00 0.03 0.00 0.00 33.01 33.93 2kxy s GLN 79 CO 0.15 -0.16 1.53 -0.35 -2.54 0.00 0.00 175.29 173.91 2kxy n PRO 80 N 2.03 0.03 -1.87 9.60 -0.04 -1.26 -3.70 135.00 139.80 2kxy n PRO 80 Ca -0.16 0.27 -0.19 0.00 -0.04 0.00 0.00 63.50 63.37 2kxy n PRO 80 Cb 0.56 -1.56 -0.06 0.00 -0.04 0.00 0.00 33.50 32.41 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 -1.63 -5.21 -4.02 3.54 3.41 -1.26 -4.95 113.62 103.50 2kxy n SER 81 Ca 0.03 0.31 -0.19 0.00 -0.26 0.00 0.00 58.87 58.76 2kxy n SER 81 Cb 0.19 -4.53 -0.15 0.00 -0.26 0.00 0.00 64.21 59.46 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 -2.74 0.73 0.05 6.66 -4.23 -1.26 -2.07 115.64 112.77 2kxy s THR 82 Ca 0.00 -0.38 -0.18 0.00 -1.18 0.00 0.00 61.69 59.95 2kxy s THR 82 Cb 0.00 -0.62 0.03 0.00 1.34 0.00 0.00 72.50 73.26 2kxy s THR 82 CO 0.00 0.21 0.40 0.68 -0.54 0.00 0.00 174.62 175.37 2kxy s VAL 83 N -0.15 0.06 -0.09 2.29 -7.23 -1.26 -5.05 120.40 108.97 2kxy s VAL 83 Ca 0.03 -0.48 -0.14 0.00 -1.81 0.00 0.00 61.98 59.57 2kxy s VAL 83 Cb -0.04 -0.96 -0.05 0.00 0.56 0.00 0.00 36.38 35.89 2kxy s VAL 83 CO -0.00 -0.27 0.35 -0.54 -0.31 0.00 0.00 175.10 174.33 2kxy s LYS 84 N -2.54 4.06 -0.07 4.82 1.02 -1.26 -3.62 119.74 122.15 2kxy s LYS 84 Ca -0.05 0.25 0.03 0.00 0.02 0.00 0.00 55.97 56.22 2kxy s LYS 84 Cb -0.01 -3.33 0.01 0.00 -0.52 0.00 0.00 37.83 33.99 2kxy s LYS 84 CO -0.03 0.45 -0.14 0.08 -0.92 0.00 0.00 175.35 174.79 2kxy s VAL 85 N -0.23 1.23 -0.19 3.17 1.01 -1.25 -3.86 120.40 120.28 2kxy s VAL 85 Ca 0.21 -0.54 -0.03 0.00 0.00 0.00 0.00 61.98 61.61 2kxy s VAL 85 Cb -0.15 -1.11 -0.02 0.00 0.00 0.00 0.00 36.38 35.11 2kxy s VAL 85 CO 0.08 0.37 -0.05 0.20 0.00 0.00 0.00 175.10 175.71 2kxy s ASN 86 N 0.57 4.42 -0.36 3.32 0.01 -1.21 -3.03 114.94 118.66 2kxy s ASN 86 Ca -0.14 -0.30 -0.07 0.00 -0.71 0.00 0.00 52.86 51.63 2kxy s ASN 86 Cb -0.15 -1.74 0.05 0.00 0.41 0.00 0.00 41.25 39.81 2kxy s ASN 86 CO 0.04 0.06 0.15 -0.76 -1.51 0.00 0.00 177.10 175.08 2kxy s LEU 87 N 1.01 4.54 -0.14 0.60 1.43 -0.63 -2.84 118.68 122.66 2kxy s LEU 87 Ca 0.00 -1.21 -0.18 0.00 -1.03 0.00 0.00 54.13 51.71 2kxy s LEU 87 Cb -0.15 -1.91 -0.04 0.00 0.03 0.00 0.00 46.19 44.13 2kxy s LEU 87 CO 0.00 -0.38 0.50 -0.54 0.23 0.00 0.00 176.35 176.16 2kxy s LYS 88 N 1.42 4.30 -0.16 1.70 1.02 -0.76 -2.91 119.74 124.35 2kxy s LYS 88 Ca -0.00 0.45 -0.07 0.00 0.02 0.00 0.00 55.97 56.37 2kxy s LYS 88 Cb -0.20 -3.47 -0.04 0.00 -0.52 0.00 0.00 37.83 33.60 2kxy s LYS 88 CO 0.03 0.07 0.08 0.08 -0.92 0.00 0.00 175.35 174.69 2kxy s VAL 89 N 0.90 4.94 -0.31 3.17 1.01 -1.26 -2.39 120.40 126.46 2kxy s VAL 89 Ca 0.26 0.01 -0.12 0.00 0.00 0.00 0.00 61.98 62.13 2kxy s VAL 89 Cb -0.15 -3.20 -0.03 0.00 0.00 0.00 0.00 36.38 32.99 2kxy s VAL 89 CO 0.10 0.50 0.21 -0.89 0.00 0.00 0.00 175.10 175.02 2kxy s THR 90 N 0.01 5.25 0.05 3.92 2.01 -1.00 -4.82 115.64 121.06 2kxy s THR 90 Ca 0.07 -0.02 -0.30 0.00 0.31 0.00 0.00 61.69 61.74 2kxy s THR 90 Cb -0.12 -3.59 -0.04 0.00 0.01 0.00 0.00 72.50 68.76 2kxy s THR 90 CO 0.01 0.14 1.02 -1.10 -0.69 0.00 0.00 174.62 173.99 2kxy s GLN 91 N 1.74 4.57 0.32 4.92 -1.52 -1.26 -2.20 119.66 126.23 2kxy s GLN 91 Ca 0.07 1.51 -0.29 0.00 -1.95 0.00 0.00 55.36 54.69 2kxy s GLN 91 Cb -0.17 -3.41 -0.11 0.00 -0.22 0.00 0.00 33.01 29.11 2kxy s GLN 91 CO 0.10 -0.01 1.45 0.21 -0.25 0.00 0.00 175.29 176.79 2kxy s LYS 92 N 0.68 4.21 0.13 2.91 2.20 -0.47 -4.79 119.74 124.59 2kxy s LYS 92 Ca 0.52 2.43 -0.31 0.00 -0.36 0.00 0.00 55.97 58.24 2kxy s LYS 92 Cb -0.24 -3.03 -0.08 0.00 -1.51 0.00 0.00 37.83 32.97 2kxy s LYS 92 CO 0.29 -0.44 1.39 -0.51 -0.36 0.00 0.00 175.35 175.72 2kxy s LEU 93 N -1.36 4.37 0.00 5.43 2.01 -1.26 -5.02 118.68 122.85 2kxy s LEU 93 Ca 0.55 2.35 -0.01 0.00 0.01 0.00 0.00 54.13 57.03 2kxy s LEU 93 Cb -0.44 -3.59 0.02 0.00 0.01 0.00 0.00 46.19 42.19 2kxy s LEU 93 CO 0.54 -0.65 0.15 -0.62 1.01 0.00 0.00 176.35 176.78 2kxy n GLU 94 N 3.80 0.20 -1.92 1.70 1.02 -1.26 -5.02 120.64 119.16 2kxy n GLU 94 Ca 0.11 -0.31 -0.40 0.00 -0.02 0.00 0.00 57.16 56.54 2kxy n GLU 94 Cb 0.42 -0.13 0.01 0.00 -0.02 0.00 0.00 31.44 31.72 2kxy n GLU 94 CO 0.00 0.00 0.00 -3.38 1.18 0.00 0.00 177.13 174.93 2kxy s HIS 95 N -0.75 2.63 0.12 -0.32 -3.43 -1.26 -4.93 115.29 107.36 2kxy s HIS 95 Ca 0.09 1.32 -0.18 0.00 -0.80 0.00 0.00 55.06 55.49 2kxy s HIS 95 Cb -0.00 -3.82 -0.05 0.00 -1.43 0.00 0.00 32.58 27.28 2kxy s HIS 95 CO 0.06 -2.55 1.73 0.45 -2.00 0.00 0.00 174.74 172.42 2kxy h HIS 96 N 2.55 0.37 -1.93 0.38 3.86 -2.05 -3.46 115.15 114.86 2kxy h HIS 96 Ca -0.50 -0.01 0.11 0.00 -1.16 0.00 0.00 60.37 58.81 2kxy h HIS 96 Cb 1.25 -0.12 -0.18 0.00 1.06 0.00 0.00 27.41 29.42 2kxy h HIS 96 CO 0.52 0.30 0.55 -3.38 0.86 0.00 0.00 177.93 176.78 2kxy s HIS 97 N -5.89 -0.33 0.42 2.45 -3.43 -1.26 -5.16 115.29 102.09 2kxy s HIS 97 Ca -0.13 0.35 -0.24 0.00 -0.80 0.00 0.00 55.06 54.24 2kxy s HIS 97 Cb 0.09 0.50 -0.08 0.00 -1.43 0.00 0.00 32.58 31.66 2kxy s HIS 97 CO 0.71 -0.43 1.17 -1.01 -2.00 0.00 0.00 174.74 173.18 2kxy s HIS 98 N -2.31 2.99 0.00 0.38 3.76 -1.26 -4.89 115.29 113.96 2kxy s HIS 98 Ca 0.03 1.54 0.00 0.00 -0.15 0.00 0.00 55.06 56.48 2kxy s HIS 98 Cb -0.01 -3.39 0.00 0.00 1.11 0.00 0.00 32.58 30.29 2kxy s HIS 98 CO -0.05 -1.39 0.00 1.58 -0.85 0.00 0.00 174.74 174.03 2kxy n HIS 99 N -0.14 0.00 -0.37 1.40 -0.00 -1.26 -5.27 115.22 109.59 2kxy n HIS 99 Ca 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.77 2kxy n HIS 99 Cb 0.47 0.09 0.00 0.00 -0.00 0.00 0.00 29.99 30.55 2kxy n HIS 99 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06