#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 0.00 -0.00 3.15 -0.00 -1.26 -5.18 121.20 117.91 2kxy s ILE 2 Ca 0.00 -2.00 -0.29 0.00 -0.00 0.00 0.00 60.65 58.36 2kxy s ILE 2 Cb 0.00 -2.50 0.10 0.00 -0.00 0.00 0.00 42.46 40.06 2kxy s ILE 2 CO 0.00 0.00 0.98 -0.94 -0.00 0.00 0.00 174.94 174.98 2kxy s SER 3 N -3.21 -0.27 0.53 4.36 1.04 -1.26 -5.16 113.70 109.73 2kxy s SER 3 Ca 0.39 -0.09 -0.21 0.00 0.48 0.00 0.00 55.95 56.53 2kxy s SER 3 Cb 0.06 0.35 -0.06 0.00 0.10 0.00 0.00 66.02 66.47 2kxy s SER 3 CO 0.16 -0.59 1.16 -0.76 0.98 0.00 0.00 173.24 174.19 2kxy s LEU 4 N -2.56 3.82 0.00 2.42 1.43 -1.26 -5.01 118.68 117.52 2kxy s LEU 4 Ca 0.08 2.28 0.00 0.00 -1.03 0.00 0.00 54.13 55.46 2kxy s LEU 4 Cb -0.01 -4.47 0.00 0.00 0.03 0.00 0.00 46.19 41.75 2kxy s LEU 4 CO -0.06 -1.20 0.23 0.54 0.23 0.00 0.00 176.35 176.09 2kxy n ARG 5 N -1.08 0.00 -2.94 1.70 1.74 -1.26 -4.77 116.66 110.04 2kxy n ARG 5 Ca 0.11 0.00 -0.38 0.00 -0.77 0.00 0.00 57.85 56.81 2kxy n ARG 5 Cb 0.50 -0.70 -0.06 0.00 -1.02 0.00 0.00 32.46 31.18 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 -0.46 4.50 0.19 5.56 1.02 -1.26 -5.07 119.74 124.21 2kxy s LYS 6 Ca 0.00 1.15 0.09 0.00 0.02 0.00 0.00 55.97 57.22 2kxy s LYS 6 Cb 0.00 -3.01 -0.04 0.00 -0.52 0.00 0.00 37.83 34.26 2kxy s LYS 6 CO 0.00 0.43 -0.08 -0.51 -0.92 0.00 0.00 175.35 174.27 2kxy s LEU 7 N -1.67 3.03 0.07 3.17 1.43 -1.26 -5.14 118.68 118.31 2kxy s LEU 7 Ca 0.43 -0.57 -0.18 0.00 -1.03 0.00 0.00 54.13 52.78 2kxy s LEU 7 Cb -0.20 -1.69 0.04 0.00 0.03 0.00 0.00 46.19 44.36 2kxy s LEU 7 CO 0.24 0.09 0.41 -0.55 0.23 0.00 0.00 176.35 176.78 2kxy s SER 8 N -2.93 -0.27 0.19 2.29 0.15 -1.26 -4.19 113.70 107.68 2kxy s SER 8 Ca 0.26 -0.10 -0.17 0.00 0.70 0.00 0.00 55.95 56.63 2kxy s SER 8 Cb -0.09 0.44 0.03 0.00 -1.71 0.00 0.00 66.02 64.70 2kxy s SER 8 CO 0.16 -0.73 0.51 -0.75 1.20 0.00 0.00 173.24 173.63 2kxy s LYS 9 N -2.94 1.35 -0.03 5.44 2.47 -1.02 -5.00 119.74 120.02 2kxy s LYS 9 Ca -0.02 -0.85 0.04 0.00 -1.56 0.00 0.00 55.97 53.58 2kxy s LYS 9 Cb 0.00 0.52 -0.01 0.00 -1.46 0.00 0.00 37.83 36.88 2kxy s LYS 9 CO -0.06 -0.57 -0.15 -1.54 0.16 0.00 0.00 175.35 173.19 2kxy s SER 10 N -2.87 1.86 0.03 1.43 1.04 -1.26 -1.36 113.70 112.57 2kxy s SER 10 Ca 0.09 -0.29 0.04 0.00 0.48 0.00 0.00 55.95 56.26 2kxy s SER 10 Cb -0.01 -0.38 -0.02 0.00 0.10 0.00 0.00 66.02 65.72 2kxy s SER 10 CO -0.04 0.16 -0.12 0.68 0.98 0.00 0.00 173.24 174.89 2kxy s VAL 11 N -0.11 0.97 0.37 5.02 -7.23 -1.24 -5.05 120.40 113.13 2kxy s VAL 11 Ca 0.01 -0.85 -0.25 0.00 -1.81 0.00 0.00 61.98 59.07 2kxy s VAL 11 Cb -0.09 -0.88 -0.09 0.00 0.56 0.00 0.00 36.38 35.89 2kxy s VAL 11 CO 0.01 0.03 1.08 -2.16 -0.31 0.00 0.00 175.10 173.74 2kxy s PRO 12 N -0.93 4.25 0.04 4.82 0.04 -1.26 -4.22 135.00 137.74 2kxy s PRO 12 Ca 0.01 1.62 -0.07 0.00 0.04 0.00 0.00 61.00 62.60 2kxy s PRO 12 Cb -0.07 -2.70 -0.05 0.00 0.04 0.00 0.00 34.50 31.72 2kxy s PRO 12 CO 0.01 -0.09 0.31 0.14 0.04 0.00 0.00 177.00 177.40 2kxy s VAL 13 N -1.51 5.25 -0.02 -0.36 -7.23 -1.21 -3.01 120.40 112.31 2kxy s VAL 13 Ca 0.55 0.17 0.07 0.00 -1.81 0.00 0.00 61.98 60.96 2kxy s VAL 13 Cb -0.25 -3.59 -0.02 0.00 0.56 0.00 0.00 36.38 33.08 2kxy s VAL 13 CO 0.32 0.29 -0.23 -0.54 -0.31 0.00 0.00 175.10 174.63 2kxy s LYS 14 N -1.95 1.93 -0.08 4.82 1.02 0.97 -4.91 119.74 121.54 2kxy s LYS 14 Ca 0.31 -0.83 0.02 0.00 0.02 0.00 0.00 55.97 55.49 2kxy s LYS 14 Cb -0.13 -1.84 -0.02 0.00 -0.52 0.00 0.00 37.83 35.32 2kxy s LYS 14 CO 0.18 0.48 -0.13 -0.51 -0.92 0.00 0.00 175.35 174.45 2kxy s LEU 15 N -0.49 2.76 -0.18 3.17 1.02 -1.26 0.46 118.68 124.16 2kxy s LEU 15 Ca 0.07 -0.23 0.01 0.00 0.02 0.00 0.00 54.13 54.00 2kxy s LEU 15 Cb -0.09 -1.59 0.03 0.00 0.02 0.00 0.00 46.19 44.55 2kxy s LEU 15 CO -0.00 0.27 -0.16 -1.61 0.02 0.00 0.00 176.35 174.87 2kxy s GLU 16 N -0.30 2.60 0.00 1.70 2.02 -1.23 -4.95 118.70 118.55 2kxy s GLU 16 Ca 0.03 -0.79 -0.30 0.00 0.02 0.00 0.00 54.97 53.92 2kxy s GLU 16 Cb -0.13 -2.44 -0.05 0.00 0.10 0.00 0.00 34.13 31.62 2kxy s GLU 16 CO 0.03 -0.27 1.31 -0.51 0.02 0.00 0.00 175.26 175.83 2kxy s LEU 17 N 1.35 4.32 -0.12 1.80 1.43 -1.26 -3.13 118.68 123.07 2kxy s LEU 17 Ca 0.03 2.02 0.03 0.00 -1.03 0.00 0.00 54.13 55.18 2kxy s LEU 17 Cb -0.14 -3.56 0.00 0.00 0.03 0.00 0.00 46.19 42.52 2kxy s LEU 17 CO -0.11 -0.63 -0.22 0.42 0.23 0.00 0.00 176.35 176.04 2kxy s THR 18 N 2.03 2.19 0.00 5.49 -4.23 -1.10 -4.98 115.64 115.04 2kxy s THR 18 Ca 0.61 -0.96 0.00 0.00 -1.18 0.00 0.00 61.69 60.15 2kxy s THR 18 Cb -0.29 -1.86 0.00 0.00 1.34 0.00 0.00 72.50 71.69 2kxy s THR 18 CO 0.26 0.55 0.00 0.61 -0.54 0.00 0.00 174.62 175.50 2kxy n GLY 19 N 3.68 2.92 3.81 3.99 0.00 -1.26 -2.36 105.19 115.97 2kxy n GLY 19 Ca -0.19 -1.96 -0.36 0.00 0.00 0.00 0.00 46.02 43.51 2kxy n GLY 19 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2kxy s ASP 20 N 0.00 7.08 0.30 1.61 2.15 -1.26 -4.84 116.67 121.70 2kxy s ASP 20 Ca 0.00 1.51 -0.29 0.00 0.43 0.00 0.00 52.55 54.19 2kxy s ASP 20 Cb 0.00 -2.46 -0.10 0.00 -0.30 0.00 0.00 42.92 40.06 2kxy s ASP 20 CO 0.00 -0.04 1.40 -1.59 -0.17 0.00 0.00 175.17 174.77 2kxy s LYS 21 N -2.19 4.27 0.82 4.34 -2.85 -1.26 -4.41 119.74 118.47 2kxy s LYS 21 Ca 0.47 2.32 -0.11 0.00 -1.00 0.00 0.00 55.97 57.65 2kxy s LYS 21 Cb -0.16 -3.07 0.09 0.00 -2.06 0.00 0.00 37.83 32.63 2kxy s LYS 21 CO 0.21 -0.36 1.12 0.00 0.10 0.00 0.00 175.35 176.42 2kxy s ALA 22 N -0.58 1.96 0.28 0.59 0.00 -1.26 -4.94 121.76 117.80 2kxy s ALA 22 Ca 0.55 0.43 0.10 0.00 0.00 0.00 0.00 51.96 53.03 2kxy s ALA 22 Cb -0.42 -3.35 0.40 0.00 0.00 0.00 0.00 23.12 19.75 2kxy s ALA 22 CO 0.50 -2.14 1.64 1.03 0.00 0.00 0.00 175.76 176.79 2kxy h SER 23 N -1.34 0.04 0.91 0.00 0.87 -1.99 -2.94 113.55 109.10 2kxy h SER 23 Ca -0.44 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 60.10 2kxy h SER 23 Cb 1.25 -0.01 0.00 0.00 -0.44 0.00 0.00 62.40 63.20 2kxy h SER 23 CO 0.48 0.61 -0.20 -0.46 -0.53 0.00 0.00 176.83 176.72 2kxy n ASN 24 N -3.86 0.31 -4.51 6.23 6.94 -1.26 -4.77 115.26 114.33 2kxy n ASN 24 Ca -0.01 0.26 -0.34 0.00 -0.02 0.00 0.00 54.58 54.47 2kxy n ASN 24 Cb 0.58 -0.26 -0.12 0.00 -2.36 0.00 0.00 39.78 37.62 2kxy n ASN 24 CO 0.00 0.00 0.00 -0.69 -1.03 0.00 0.00 177.26 175.54 2kxy s VAL 25 N -3.03 3.99 -0.10 3.53 1.01 -1.11 -2.28 120.40 122.41 2kxy s VAL 25 Ca 0.12 -0.32 -0.12 0.00 0.00 0.00 0.00 61.98 61.66 2kxy s VAL 25 Cb 0.17 -2.75 -0.28 0.00 0.00 0.00 0.00 36.38 33.52 2kxy s VAL 25 CO 0.60 0.49 0.52 0.28 0.00 0.00 0.00 175.10 177.00 2kxy h SER 26 N 6.68 0.45 -5.01 3.32 0.02 -1.50 -3.40 113.55 114.11 2kxy h SER 26 Ca -0.32 -0.89 -0.02 0.00 -0.84 0.00 0.00 61.79 59.72 2kxy h SER 26 Cb 1.19 -0.15 -0.12 0.00 0.14 0.00 0.00 62.40 63.46 2kxy h SER 26 CO 0.64 1.74 0.18 -0.55 -1.14 0.00 0.00 176.83 177.69 2kxy s SER 27 N -7.12 -0.51 0.02 3.07 0.15 -1.24 -5.05 113.70 103.01 2kxy s SER 27 Ca -0.20 -0.07 0.04 0.00 0.70 0.00 0.00 55.95 56.42 2kxy s SER 27 Cb 0.05 0.59 -0.01 0.00 -1.71 0.00 0.00 66.02 64.94 2kxy s SER 27 CO 0.79 -0.97 -0.11 -0.63 1.20 0.00 0.00 173.24 173.51 2kxy s ILE 28 N -3.77 0.86 0.14 6.45 1.01 -1.26 -1.22 121.20 123.41 2kxy s ILE 28 Ca 0.02 -0.72 0.05 0.00 0.00 0.00 0.00 60.65 59.99 2kxy s ILE 28 Cb -0.01 -0.77 -0.04 0.00 0.01 0.00 0.00 42.46 41.65 2kxy s ILE 28 CO -0.12 0.05 -0.11 -0.44 0.00 0.00 0.00 174.94 174.32 2kxy s SER 29 N -0.76 1.86 0.02 3.58 0.01 -0.66 -5.03 113.70 112.72 2kxy s SER 29 Ca 0.01 -0.94 -0.04 0.00 1.31 0.00 0.00 55.95 56.29 2kxy s SER 29 Cb -0.06 -0.03 -0.01 0.00 0.21 0.00 0.00 66.02 66.12 2kxy s SER 29 CO 0.00 -0.26 0.06 -0.72 0.41 0.00 0.00 173.24 172.73 2kxy s TYR 30 N -2.90 0.20 0.15 2.43 -0.85 -1.26 -1.43 117.35 113.69 2kxy s TYR 30 Ca 0.14 -0.46 -0.14 0.00 -0.52 0.00 0.00 57.07 56.09 2kxy s TYR 30 Cb -0.00 -0.15 0.02 0.00 0.38 0.00 0.00 41.96 42.20 2kxy s TYR 30 CO 0.02 -0.29 0.38 0.45 -1.52 0.00 0.00 175.55 174.59 2kxy s SER 31 N -1.79 -0.13 -0.01 -0.18 0.15 -0.99 -5.03 113.70 105.72 2kxy s SER 31 Ca -0.10 -0.55 -0.06 0.00 0.70 0.00 0.00 55.95 55.94 2kxy s SER 31 Cb -0.05 0.48 0.00 0.00 -1.71 0.00 0.00 66.02 64.74 2kxy s SER 31 CO -0.02 -0.91 0.12 0.72 1.20 0.00 0.00 173.24 174.34 2kxy s PHE 32 N -3.87 0.02 0.21 3.44 -0.12 -1.26 -2.47 117.98 113.93 2kxy s PHE 32 Ca 0.09 -0.06 0.02 0.00 -0.05 0.00 0.00 56.93 56.93 2kxy s PHE 32 Cb 0.02 -0.04 0.17 0.00 -0.63 0.00 0.00 43.02 42.53 2kxy s PHE 32 CO -0.06 -0.22 1.51 -0.44 -0.05 0.00 0.00 175.22 175.96 2kxy h ASP 33 N 4.75 0.37 0.00 1.98 3.32 -2.01 -3.42 116.42 121.40 2kxy h ASP 33 Ca -0.29 -0.22 0.00 0.00 0.02 0.00 0.00 57.03 56.53 2kxy h ASP 33 Cb 1.20 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 40.64 2kxy h ASP 33 CO 0.41 0.92 -0.17 0.54 -1.72 0.00 0.00 179.24 179.21 2kxy n ARG 34 N -3.86 0.00 -2.26 3.56 1.74 -1.26 -5.03 116.66 109.55 2kxy n ARG 34 Ca -0.03 0.00 -0.19 0.00 -0.77 0.00 0.00 57.85 56.86 2kxy n ARG 34 Cb 0.65 -0.11 -0.02 0.00 -1.02 0.00 0.00 32.46 31.95 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 1.87 -0.10 2.88 -0.13 0.00 -1.26 -4.96 105.19 103.49 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 -2.87 -0.03 0.19 1.61 3.76 -1.26 -3.29 115.29 113.39 2kxy s HIS 36 Ca 0.00 0.13 0.05 0.00 -0.15 0.00 0.00 55.06 55.09 2kxy s HIS 36 Cb 0.00 -0.04 -0.05 0.00 1.11 0.00 0.00 32.58 33.60 2kxy s HIS 36 CO 0.00 -0.04 -0.10 0.14 -0.85 0.00 0.00 174.74 173.89 2kxy s VAL 37 N 0.31 1.35 -0.11 -0.90 -7.23 -1.26 -5.05 120.40 107.51 2kxy s VAL 37 Ca -0.02 -2.11 -0.05 0.00 -1.81 0.00 0.00 61.98 57.99 2kxy s VAL 37 Cb -0.04 -2.02 -0.04 0.00 0.56 0.00 0.00 36.38 34.85 2kxy s VAL 37 CO -0.01 -0.61 0.08 -0.89 -0.31 0.00 0.00 175.10 173.36 2kxy s THR 38 N -3.22 4.95 0.10 5.32 2.01 -1.25 -3.68 115.64 119.87 2kxy s THR 38 Ca 0.21 0.00 0.10 0.00 0.31 0.00 0.00 61.69 62.31 2kxy s THR 38 Cb 0.02 -3.14 -0.04 0.00 0.01 0.00 0.00 72.50 69.36 2kxy s THR 38 CO 0.04 0.60 -0.26 0.27 -0.69 0.00 0.00 174.62 174.58 2kxy s ILE 39 N -0.82 2.29 -0.04 1.82 -4.36 -0.46 -2.94 121.20 116.69 2kxy s ILE 39 Ca 0.13 -1.59 0.03 0.00 -0.26 0.00 0.00 60.65 58.96 2kxy s ILE 39 Cb -0.12 -1.97 0.00 0.00 1.25 0.00 0.00 42.46 41.62 2kxy s ILE 39 CO 0.03 0.19 -0.11 -0.69 0.24 0.00 0.00 174.94 174.60 2kxy s VAL 40 N -0.98 0.97 -4.41 8.37 1.01 -1.02 -2.43 120.40 121.92 2kxy s VAL 40 Ca 0.14 -0.45 0.00 0.00 0.00 0.00 0.00 61.98 61.67 2kxy s VAL 40 Cb -0.10 -0.86 0.00 0.00 0.00 0.00 0.00 36.38 35.42 2kxy s VAL 40 CO 0.05 0.30 0.00 0.61 0.00 0.00 0.00 175.10 176.06 2kxy n GLY 41 N 3.35 -0.50 3.80 4.51 0.00 -1.26 -1.26 105.19 113.83 2kxy n GLY 41 Ca -0.19 -1.00 -0.34 0.00 0.00 0.00 0.00 46.02 44.48 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 6.52 0.47 1.61 0.01 -1.26 -4.70 113.70 112.34 2kxy s SER 42 Ca 0.00 1.89 0.15 0.00 1.31 0.00 0.00 55.95 59.30 2kxy s SER 42 Cb 0.00 -2.56 1.10 0.00 0.21 0.00 0.00 66.02 64.77 2kxy s SER 42 CO 0.00 -0.66 2.05 1.56 0.41 0.00 0.00 173.24 176.60 2kxy h GLN 43 N 1.73 0.00 -0.18 12.44 1.08 -1.99 -2.59 115.11 125.60 2kxy h GLN 43 Ca -0.49 0.00 -0.00 0.00 -1.45 0.00 0.00 58.65 56.70 2kxy h GLN 43 Cb 1.21 0.00 -0.01 0.00 -0.05 0.00 0.00 27.48 28.63 2kxy h GLN 43 CO 0.60 0.12 0.10 0.93 -0.95 0.00 0.00 178.83 179.62 2kxy h GLU 44 N 0.00 0.26 -0.67 1.46 5.08 -1.99 0.21 114.58 118.93 2kxy h GLU 44 Ca -0.00 -0.03 -0.05 0.00 -1.00 0.00 0.00 59.36 58.28 2kxy h GLU 44 Cb 0.21 -0.05 -0.03 0.00 0.50 0.00 0.00 28.75 29.38 2kxy h GLU 44 CO 0.02 0.26 0.22 0.00 -1.00 0.00 0.00 179.01 178.51 2kxy h ALA 45 N 0.98 1.14 -0.60 3.43 0.00 -1.87 -2.58 119.26 119.76 2kxy h ALA 45 Ca 0.06 -0.20 -0.09 0.00 0.00 0.00 0.00 54.91 54.68 2kxy h ALA 45 Cb 0.08 -0.26 -0.02 0.00 0.00 0.00 0.00 17.79 17.58 2kxy h ALA 45 CO -0.01 0.60 0.01 0.52 0.00 0.00 0.00 179.25 180.37 2kxy h MET 46 N 0.98 1.05 -0.06 0.00 2.86 -1.16 -2.58 114.93 116.02 2kxy h MET 46 Ca 0.22 -0.32 -0.03 0.00 -2.06 0.00 0.00 59.70 57.51 2kxy h MET 46 Cb 0.25 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 31.81 2kxy h MET 46 CO -0.01 1.02 -0.08 -0.44 1.06 0.00 0.00 176.91 178.45 2kxy h ASP 47 N 0.96 0.08 0.17 1.22 3.32 -0.57 -2.25 116.42 119.35 2kxy h ASP 47 Ca 0.17 -0.01 -0.22 0.00 0.02 0.00 0.00 57.03 56.99 2kxy h ASP 47 Cb 0.54 -0.02 0.00 0.00 0.22 0.00 0.00 39.33 40.07 2kxy h ASP 47 CO 0.03 0.18 -0.86 0.11 -1.72 0.00 0.00 179.24 176.98 2kxy h LYS 48 N 0.09 0.53 -5.58 3.56 1.57 -1.21 -3.42 116.57 112.11 2kxy h LYS 48 Ca 0.02 -0.50 -0.61 0.00 -1.87 0.00 0.00 60.65 57.69 2kxy h LYS 48 Cb 0.21 0.12 -0.12 0.00 0.08 0.00 0.00 32.23 32.53 2kxy h LYS 48 CO 0.01 1.13 0.23 0.42 -0.57 0.00 0.00 179.45 180.66 2kxy s ILE 49 N -3.48 4.90 -0.03 1.86 1.01 -0.84 -4.88 121.20 119.73 2kxy s ILE 49 Ca -0.07 0.98 0.13 0.00 0.00 0.00 0.00 60.65 61.68 2kxy s ILE 49 Cb 0.09 -4.04 -0.19 0.00 0.01 0.00 0.00 42.46 38.33 2kxy s ILE 49 CO 0.87 -0.16 0.25 0.47 0.00 0.00 0.00 174.94 176.37 2kxy n ASP 50 N 5.97 2.06 -3.54 3.58 8.00 -1.26 -4.85 116.55 126.51 2kxy n ASP 50 Ca 0.00 0.00 -0.07 0.00 0.71 0.00 0.00 54.79 55.43 2kxy n ASP 50 Cb 0.49 1.48 -0.02 0.00 -0.02 0.00 0.00 41.12 43.04 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 -3.62 -0.28 -0.17 -2.24 1.04 -1.26 -4.40 113.70 102.77 2kxy s SER 51 Ca -0.05 0.03 -0.04 0.00 0.48 0.00 0.00 55.95 56.37 2kxy s SER 51 Cb 0.08 0.29 -0.02 0.00 0.10 0.00 0.00 66.02 66.46 2kxy s SER 51 CO 0.53 -0.46 -0.03 -0.63 0.98 0.00 0.00 173.24 173.63 2kxy s ILE 52 N -2.71 3.82 -0.07 -1.02 1.01 -1.16 -4.97 121.20 116.10 2kxy s ILE 52 Ca 0.06 -0.38 -0.20 0.00 0.00 0.00 0.00 60.65 60.13 2kxy s ILE 52 Cb -0.01 -2.69 -0.04 0.00 0.01 0.00 0.00 42.46 39.73 2kxy s ILE 52 CO -0.07 0.48 0.58 -0.89 0.00 0.00 0.00 174.94 175.04 2kxy s THR 53 N 0.58 5.06 -0.44 2.92 2.01 -1.26 -0.02 115.64 124.49 2kxy s THR 53 Ca -0.03 1.19 0.02 0.00 0.31 0.00 0.00 61.69 63.19 2kxy s THR 53 Cb -0.14 -3.92 0.13 0.00 0.01 0.00 0.00 72.50 68.58 2kxy s THR 53 CO 0.03 0.33 0.23 -0.69 -0.69 0.00 0.00 174.62 173.83 2kxy s VAL 54 N 0.40 1.53 0.36 3.82 1.01 0.17 -4.93 120.40 122.76 2kxy s VAL 54 Ca 0.31 -2.60 -0.21 0.00 0.00 0.00 0.00 61.98 59.48 2kxy s VAL 54 Cb -0.17 -2.07 -0.10 0.00 0.00 0.00 0.00 36.38 34.04 2kxy s VAL 54 CO 0.15 -0.87 0.88 -2.16 0.00 0.00 0.00 175.10 173.10 2kxy s PRO 55 N 0.33 4.28 -0.05 2.72 0.04 -1.26 -3.46 135.00 137.60 2kxy s PRO 55 Ca 0.17 1.06 -0.03 0.00 0.04 0.00 0.00 61.00 62.24 2kxy s PRO 55 Cb -0.24 -2.48 0.02 0.00 0.04 0.00 0.00 34.50 31.84 2kxy s PRO 55 CO -0.00 0.14 0.11 0.54 0.04 0.00 0.00 177.00 177.83 2kxy s VAL 56 N -1.91 -0.02 0.04 -0.36 0.11 -1.18 -4.95 120.40 112.12 2kxy s VAL 56 Ca 0.55 0.07 -0.30 0.00 -2.93 0.00 0.00 61.98 59.37 2kxy s VAL 56 Cb -0.13 -0.17 -0.05 0.00 -1.53 0.00 0.00 36.38 34.50 2kxy s VAL 56 CO 0.18 0.03 1.15 -1.81 -3.33 0.00 0.00 175.10 171.31 2kxy s ASP 57 N 0.48 7.14 -0.00 3.54 1.01 -1.26 -2.69 116.67 124.89 2kxy s ASP 57 Ca -0.04 1.92 0.16 0.00 0.71 0.00 0.00 52.55 55.30 2kxy s ASP 57 Cb -0.05 -2.58 -0.18 0.00 1.01 0.00 0.00 42.92 41.12 2kxy s ASP 57 CO -0.02 -0.43 0.66 2.30 0.21 0.00 0.00 175.17 177.89 2kxy n ILE 58 N 3.97 0.00 -0.31 0.77 -5.35 -0.99 -4.45 119.36 113.00 2kxy n ILE 58 Ca 0.08 -0.14 -0.03 0.00 -0.27 0.00 0.00 62.75 62.39 2kxy n ILE 58 Cb 0.47 0.91 0.13 0.00 -1.74 0.00 0.00 39.64 39.41 2kxy n ILE 58 CO 0.00 0.00 0.00 0.77 -1.76 0.00 0.00 176.55 175.56 2kxy h SER 59 N 0.00 1.06 0.33 7.28 4.64 -1.77 -1.41 113.55 123.68 2kxy h SER 59 Ca 0.00 -0.08 0.00 0.00 -0.47 0.00 0.00 61.79 61.24 2kxy h SER 59 Cb 0.42 -0.27 0.00 0.00 -0.31 0.00 0.00 62.40 62.24 2kxy h SER 59 CO 0.00 0.83 -0.16 0.00 -0.87 0.00 0.00 176.83 176.63 2kxy n GLN 60 N -4.35 0.71 -3.31 4.77 6.02 -1.26 -4.77 117.38 115.18 2kxy n GLN 60 Ca 0.09 -0.31 -0.40 0.00 -0.01 0.00 0.00 57.00 56.37 2kxy n GLN 60 Cb 0.08 -1.49 -0.08 0.00 1.02 0.00 0.00 30.24 29.76 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 -2.50 5.10 0.00 5.09 1.01 -0.53 -4.85 120.40 123.71 2kxy s VAL 61 Ca 0.27 0.47 0.00 0.00 0.00 0.00 0.00 61.98 62.72 2kxy s VAL 61 Cb 0.20 -3.83 0.00 0.00 0.00 0.00 0.00 36.38 32.75 2kxy s VAL 61 CO 0.49 -0.02 0.24 0.35 0.00 0.00 0.00 175.10 176.17 2kxy n THR 62 N 5.24 0.06 -3.83 3.92 -2.24 -1.26 -4.86 114.28 111.31 2kxy n THR 62 Ca -0.07 -0.16 -0.10 0.00 -2.27 0.00 0.00 64.05 61.45 2kxy n THR 62 Cb 0.50 1.55 -0.08 0.00 -2.10 0.00 0.00 70.33 70.20 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 -0.06 0.76 0.30 -0.78 2.02 -1.26 -4.99 118.70 114.69 2kxy s GLU 63 Ca 0.00 -0.72 -0.29 0.00 0.02 0.00 0.00 54.97 53.98 2kxy s GLU 63 Cb 0.00 0.32 -0.11 0.00 0.10 0.00 0.00 34.13 34.44 2kxy s GLU 63 CO 0.00 -0.23 1.45 0.34 0.02 0.00 0.00 175.26 176.84 2kxy s ASP 64 N -2.34 6.56 0.21 -0.19 -1.08 -1.26 -4.73 116.67 113.84 2kxy s ASP 64 Ca -0.02 2.80 -0.22 0.00 -0.52 0.00 0.00 52.55 54.60 2kxy s ASP 64 Cb 0.01 -2.64 0.07 0.00 -1.46 0.00 0.00 42.92 38.90 2kxy s ASP 64 CO -0.06 -0.75 0.99 0.28 0.52 0.00 0.00 175.17 176.15 2kxy s THR 65 N -0.45 0.00 -0.05 1.71 -1.32 -1.18 -5.03 115.64 109.33 2kxy s THR 65 Ca 0.57 -0.66 -0.05 0.00 -1.21 0.00 0.00 61.69 60.34 2kxy s THR 65 Cb -0.44 -2.75 0.01 0.00 -1.51 0.00 0.00 72.50 67.82 2kxy s THR 65 CO 0.50 0.00 0.14 -0.55 -2.21 0.00 0.00 174.62 172.50 2kxy s SER 66 N -3.29 -0.14 0.01 8.08 0.15 -1.26 -2.13 113.70 115.11 2kxy s SER 66 Ca 0.19 0.27 0.00 0.00 0.70 0.00 0.00 55.95 57.12 2kxy s SER 66 Cb -0.03 0.29 -0.01 0.00 -1.71 0.00 0.00 66.02 64.57 2kxy s SER 66 CO 0.06 -0.06 -0.02 -0.54 1.20 0.00 0.00 173.24 173.88 2kxy s LYS 67 N 0.02 0.17 0.02 5.44 1.02 -1.23 -5.04 119.74 120.14 2kxy s LYS 67 Ca -0.01 -0.23 -0.26 0.00 0.02 0.00 0.00 55.97 55.49 2kxy s LYS 67 Cb -0.01 -0.04 -0.05 0.00 -0.52 0.00 0.00 37.83 37.21 2kxy s LYS 67 CO 0.00 0.00 0.81 0.99 -0.92 0.00 0.00 175.35 176.24 2kxy s THR 68 N -0.49 4.81 -0.10 2.17 2.01 -1.26 -4.02 115.64 118.75 2kxy s THR 68 Ca -0.05 1.72 0.04 0.00 0.31 0.00 0.00 61.69 63.71 2kxy s THR 68 Cb -0.04 -4.16 -0.00 0.00 0.01 0.00 0.00 72.50 68.31 2kxy s THR 68 CO -0.00 0.29 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.22 2kxy s LEU 69 N 0.37 2.12 -0.11 4.42 1.43 -1.24 -5.05 118.68 120.62 2kxy s LEU 69 Ca 0.42 -0.55 -0.10 0.00 -1.03 0.00 0.00 54.13 52.87 2kxy s LEU 69 Cb -0.20 -1.42 -0.05 0.00 0.03 0.00 0.00 46.19 44.55 2kxy s LEU 69 CO 0.23 0.16 0.23 -1.83 0.23 0.00 0.00 176.35 175.37 2kxy s GLU 70 N 0.35 3.77 -0.08 1.70 -1.05 -1.26 -3.83 118.70 118.31 2kxy s GLU 70 Ca -0.18 0.02 0.02 0.00 -0.15 0.00 0.00 54.97 54.68 2kxy s GLU 70 Cb -0.18 -3.26 -0.02 0.00 -0.44 0.00 0.00 34.13 30.23 2kxy s GLU 70 CO 0.09 0.61 -0.13 -0.51 0.95 0.00 0.00 175.26 176.27 2kxy s LEU 71 N -0.63 2.80 -0.00 1.83 1.43 -0.80 -5.05 118.68 118.25 2kxy s LEU 71 Ca 0.16 -0.21 0.03 0.00 -1.03 0.00 0.00 54.13 53.08 2kxy s LEU 71 Cb -0.13 -1.60 -0.01 0.00 0.03 0.00 0.00 46.19 44.48 2kxy s LEU 71 CO 0.05 0.29 -0.10 -0.54 0.23 0.00 0.00 176.35 176.29 2kxy s LYS 72 N -0.38 0.75 0.01 1.70 1.02 -1.26 -4.83 119.74 116.74 2kxy s LYS 72 Ca 0.04 -0.39 0.02 0.00 0.02 0.00 0.00 55.97 55.67 2kxy s LYS 72 Cb -0.12 -0.72 -0.01 0.00 -0.52 0.00 0.00 37.83 36.45 2kxy s LYS 72 CO 0.02 0.19 -0.07 0.00 -0.92 0.00 0.00 175.35 174.58 2kxy s ALA 73 N -0.32 0.53 0.05 5.17 0.00 -1.26 -5.09 121.76 120.83 2kxy s ALA 73 Ca 0.03 -0.44 -0.24 0.00 0.00 0.00 0.00 51.96 51.32 2kxy s ALA 73 Cb -0.04 -0.07 -0.06 0.00 0.00 0.00 0.00 23.12 22.95 2kxy s ALA 73 CO -0.00 0.08 0.71 -1.83 0.00 0.00 0.00 175.76 174.71 2kxy s GLU 74 N -0.64 4.44 0.00 0.00 -1.05 -1.26 -3.99 118.70 116.20 2kxy s GLU 74 Ca -0.02 0.97 0.00 0.00 -0.15 0.00 0.00 54.97 55.77 2kxy s GLU 74 Cb -0.05 -3.34 0.00 0.00 -0.44 0.00 0.00 34.13 30.30 2kxy s GLU 74 CO 0.00 0.36 0.00 0.41 0.95 0.00 0.00 175.26 176.98 2kxy n GLY 75 N 2.27 2.86 3.55 -3.83 0.00 -1.26 -4.99 105.19 103.79 2kxy n GLY 75 Ca -0.04 0.00 -0.25 0.00 0.00 0.00 0.00 46.02 45.73 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 -1.70 2.43 -0.27 1.61 -7.23 -1.26 -4.70 120.40 109.28 2kxy s VAL 76 Ca 0.00 -2.20 -0.06 0.00 -1.81 0.00 0.00 61.98 57.91 2kxy s VAL 76 Cb 0.00 -2.60 0.00 0.00 0.56 0.00 0.00 36.38 34.35 2kxy s VAL 76 CO 0.00 -0.26 0.04 -0.89 -0.31 0.00 0.00 175.10 173.68 2kxy s THR 77 N -2.55 3.78 -0.12 5.32 2.01 -0.39 -4.60 115.64 119.09 2kxy s THR 77 Ca 0.32 -0.65 -0.16 0.00 0.31 0.00 0.00 61.69 61.52 2kxy s THR 77 Cb -0.00 -2.89 -0.05 0.00 0.01 0.00 0.00 72.50 69.57 2kxy s THR 77 CO 0.17 0.17 0.39 -0.69 -0.69 0.00 0.00 174.62 173.97 2kxy s VAL 78 N 1.49 5.21 -0.21 3.82 1.01 -1.26 -2.44 120.40 128.02 2kxy s VAL 78 Ca 0.03 0.77 -0.23 0.00 0.00 0.00 0.00 61.98 62.56 2kxy s VAL 78 Cb -0.16 -3.73 0.06 0.00 0.00 0.00 0.00 36.38 32.55 2kxy s VAL 78 CO 0.01 0.39 0.63 0.00 0.00 0.00 0.00 175.10 176.13 2kxy s GLN 79 N 0.29 0.77 0.13 2.72 -2.07 -1.15 -4.30 119.66 116.06 2kxy s GLN 79 Ca 0.22 0.78 0.19 0.00 -1.82 0.00 0.00 55.36 54.73 2kxy s GLN 79 Cb -0.14 0.38 0.79 0.00 -1.09 0.00 0.00 33.01 32.94 2kxy s GLN 79 CO 0.08 -0.12 1.57 -0.35 -1.32 0.00 0.00 175.29 175.16 2kxy n PRO 80 N 2.49 0.10 -1.83 9.60 -0.04 -1.26 -3.93 135.00 140.13 2kxy n PRO 80 Ca -0.15 0.35 -0.19 0.00 -0.04 0.00 0.00 63.50 63.47 2kxy n PRO 80 Cb 0.56 -1.69 -0.06 0.00 -0.04 0.00 0.00 33.50 32.28 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 -1.87 -5.34 -4.06 3.54 3.41 -1.26 -4.94 113.62 103.11 2kxy n SER 81 Ca 0.03 0.30 -0.21 0.00 -0.26 0.00 0.00 58.87 58.73 2kxy n SER 81 Cb 0.19 -4.47 -0.15 0.00 -0.26 0.00 0.00 64.21 59.52 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 -2.79 0.92 -0.02 6.66 -4.23 -1.26 -1.91 115.64 113.01 2kxy s THR 82 Ca 0.00 -0.48 -0.17 0.00 -1.18 0.00 0.00 61.69 59.86 2kxy s THR 82 Cb 0.00 -0.78 0.03 0.00 1.34 0.00 0.00 72.50 73.09 2kxy s THR 82 CO 0.00 0.27 0.37 0.68 -0.54 0.00 0.00 174.62 175.39 2kxy s VAL 83 N -0.14 0.05 -0.12 2.29 -7.23 -1.25 -5.06 120.40 108.94 2kxy s VAL 83 Ca 0.02 -0.39 -0.13 0.00 -1.81 0.00 0.00 61.98 59.66 2kxy s VAL 83 Cb -0.06 -0.67 -0.05 0.00 0.56 0.00 0.00 36.38 36.17 2kxy s VAL 83 CO -0.00 -0.22 0.30 -0.54 -0.31 0.00 0.00 175.10 174.34 2kxy s LYS 84 N -1.27 4.08 -0.05 4.82 1.02 -1.26 -3.73 119.74 123.35 2kxy s LYS 84 Ca -0.13 0.15 0.03 0.00 0.02 0.00 0.00 55.97 56.04 2kxy s LYS 84 Cb -0.04 -3.35 0.00 0.00 -0.52 0.00 0.00 37.83 33.92 2kxy s LYS 84 CO 0.05 0.40 -0.14 0.54 -0.92 0.00 0.00 175.35 175.29 2kxy s VAL 85 N -0.05 1.21 -0.18 3.17 0.11 -1.26 -4.11 120.40 119.28 2kxy s VAL 85 Ca 0.18 -0.56 -0.05 0.00 -2.93 0.00 0.00 61.98 58.62 2kxy s VAL 85 Cb -0.14 -1.07 -0.03 0.00 -1.53 0.00 0.00 36.38 33.62 2kxy s VAL 85 CO 0.06 0.36 0.00 0.20 -3.33 0.00 0.00 175.10 172.40 2kxy s ASN 86 N 0.33 5.01 -0.36 3.54 0.01 -1.03 -3.47 114.94 118.97 2kxy s ASN 86 Ca -0.08 -0.12 -0.05 0.00 -0.71 0.00 0.00 52.86 51.90 2kxy s ASN 86 Cb -0.13 -1.85 0.07 0.00 0.41 0.00 0.00 41.25 39.75 2kxy s ASN 86 CO 0.03 0.12 0.14 -0.76 -1.51 0.00 0.00 177.10 175.11 2kxy s LEU 87 N 0.68 4.61 -0.10 0.60 1.43 -0.91 -2.35 118.68 122.64 2kxy s LEU 87 Ca 0.00 -1.46 -0.21 0.00 -1.03 0.00 0.00 54.13 51.43 2kxy s LEU 87 Cb -0.14 -1.85 -0.04 0.00 0.03 0.00 0.00 46.19 44.20 2kxy s LEU 87 CO 0.02 -0.41 0.58 -0.54 0.23 0.00 0.00 176.35 176.24 2kxy s LYS 88 N 1.31 4.38 -0.14 1.70 1.02 -0.52 -3.07 119.74 124.41 2kxy s LYS 88 Ca 0.01 0.65 -0.04 0.00 0.02 0.00 0.00 55.97 56.60 2kxy s LYS 88 Cb -0.21 -3.45 -0.03 0.00 -0.52 0.00 0.00 37.83 33.62 2kxy s LYS 88 CO 0.00 0.09 0.01 0.08 -0.92 0.00 0.00 175.35 174.61 2kxy s VAL 89 N 0.77 4.33 -0.27 3.17 1.01 -1.26 -1.66 120.40 126.49 2kxy s VAL 89 Ca 0.31 -0.21 -0.11 0.00 0.00 0.00 0.00 61.98 61.97 2kxy s VAL 89 Cb -0.16 -2.90 -0.05 0.00 0.00 0.00 0.00 36.38 33.27 2kxy s VAL 89 CO 0.14 0.52 0.18 -0.89 0.00 0.00 0.00 175.10 175.04 2kxy s THR 90 N -0.01 5.27 0.00 3.92 2.01 -0.36 -4.78 115.64 121.70 2kxy s THR 90 Ca 0.03 0.15 -0.23 0.00 0.31 0.00 0.00 61.69 61.96 2kxy s THR 90 Cb -0.13 -3.50 -0.05 0.00 0.01 0.00 0.00 72.50 68.84 2kxy s THR 90 CO 0.02 0.27 0.69 -1.10 -0.69 0.00 0.00 174.62 173.81 2kxy s GLN 91 N 1.61 4.42 0.28 4.92 -1.52 -1.26 -1.43 119.66 126.67 2kxy s GLN 91 Ca 0.07 0.90 -0.29 0.00 -1.95 0.00 0.00 55.36 54.08 2kxy s GLN 91 Cb -0.15 -3.37 -0.10 0.00 -0.22 0.00 0.00 33.01 29.16 2kxy s GLN 91 CO 0.09 0.26 1.32 0.21 -0.25 0.00 0.00 175.29 176.93 2kxy s LYS 92 N 0.09 4.36 -0.42 2.91 2.20 -0.97 -4.76 119.74 123.15 2kxy s LYS 92 Ca 0.35 2.17 0.04 0.00 -0.36 0.00 0.00 55.97 58.18 2kxy s LYS 92 Cb -0.19 -3.12 0.28 0.00 -1.51 0.00 0.00 37.83 33.30 2kxy s LYS 92 CO 0.20 -0.23 1.11 -0.11 -0.36 0.00 0.00 175.35 175.96 2kxy n LEU 93 N 1.60 -2.15 -4.00 5.43 7.94 -1.26 -5.01 117.00 119.54 2kxy n LEU 93 Ca 0.03 -2.89 -0.09 0.00 -1.11 0.00 0.00 56.01 51.95 2kxy n LEU 93 Cb 0.42 0.84 -0.10 0.00 0.53 0.00 0.00 43.42 45.10 2kxy n LEU 93 CO 0.59 1.87 -0.34 -1.61 -1.11 0.00 0.00 177.39 176.80 2kxy s GLU 94 N 0.35 0.43 0.84 1.96 8.01 -1.26 -5.15 118.70 123.88 2kxy s GLU 94 Ca 0.26 -0.78 -0.10 0.00 0.01 0.00 0.00 54.97 54.35 2kxy s GLU 94 Cb 0.25 0.15 0.10 0.00 -4.31 0.00 0.00 34.13 30.33 2kxy s GLU 94 CO -0.15 -0.08 1.12 -1.01 0.01 0.00 0.00 175.26 175.15 2kxy s HIS 95 N -2.25 2.12 -0.41 1.61 3.76 -1.26 -5.03 115.29 113.83 2kxy s HIS 95 Ca -0.09 1.66 -0.01 0.00 -0.15 0.00 0.00 55.06 56.48 2kxy s HIS 95 Cb -0.04 -3.19 0.20 0.00 1.11 0.00 0.00 32.58 30.66 2kxy s HIS 95 CO -0.04 -2.29 0.93 -3.38 -0.85 0.00 0.00 174.74 169.12 2kxy s HIS 96 N -2.79 -0.90 0.70 1.40 -3.43 -1.26 -5.16 115.29 103.86 2kxy s HIS 96 Ca 0.64 -0.25 -0.13 0.00 -0.80 0.00 0.00 55.06 54.52 2kxy s HIS 96 Cb -0.20 0.18 0.02 0.00 -1.43 0.00 0.00 32.58 31.15 2kxy s HIS 96 CO 0.57 -0.69 1.09 -1.58 -2.00 0.00 0.00 174.74 172.13 2kxy s HIS 97 N 1.05 2.67 0.11 0.38 2.46 -1.26 -5.06 115.29 115.65 2kxy s HIS 97 Ca 0.25 1.54 -0.25 0.00 0.47 0.00 0.00 55.06 57.07 2kxy s HIS 97 Cb 0.06 -3.08 0.08 0.00 -0.13 0.00 0.00 32.58 29.51 2kxy s HIS 97 CO -0.09 -1.65 0.68 -3.38 -2.47 0.00 0.00 174.74 167.84 2kxy s HIS 98 N -2.64 -0.49 0.49 3.88 -3.43 -1.26 -5.16 115.29 106.68 2kxy s HIS 98 Ca 0.63 0.31 -0.22 0.00 -0.80 0.00 0.00 55.06 54.98 2kxy s HIS 98 Cb -0.18 0.55 -0.07 0.00 -1.43 0.00 0.00 32.58 31.45 2kxy s HIS 98 CO 0.48 -0.76 1.21 -1.01 -2.00 0.00 0.00 174.74 172.67 2kxy s HIS 99 N -3.52 2.72 0.00 0.38 3.76 -1.26 -5.37 115.29 112.00 2kxy s HIS 99 Ca 0.02 1.50 0.00 0.00 -0.15 0.00 0.00 55.06 56.43 2kxy s HIS 99 Cb -0.01 -3.48 0.00 0.00 1.11 0.00 0.00 32.58 30.20 2kxy s HIS 99 CO -0.11 -1.85 0.00 1.58 -0.85 0.00 0.00 174.74 173.50