#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 2.50 -0.23 0.58 1.01 -1.26 -3.54 121.20 120.26 2kxy s ILE 2 Ca 0.00 0.43 -0.00 0.00 0.00 0.00 0.00 60.65 61.08 2kxy s ILE 2 Cb 0.00 -3.25 0.00 0.00 0.01 0.00 0.00 42.46 39.22 2kxy s ILE 2 CO 0.00 0.05 0.00 -0.24 0.00 0.00 0.00 174.94 174.75 2kxy n SER 3 N -0.12 -7.69 -2.55 3.58 2.88 -1.26 -4.67 113.62 103.79 2kxy n SER 3 Ca 0.05 1.19 -0.03 0.00 -1.33 0.00 0.00 58.87 58.74 2kxy n SER 3 Cb 0.44 -4.43 -0.03 0.00 -0.75 0.00 0.00 64.21 59.44 2kxy n SER 3 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 2kxy n LEU 4 N 0.85 -5.77 -4.02 2.46 4.77 -1.26 -4.62 117.00 109.41 2kxy n LEU 4 Ca 0.00 2.28 -0.34 0.00 -0.03 0.00 0.00 56.01 57.92 2kxy n LEU 4 Cb 0.13 -2.99 -0.09 0.00 -2.33 0.00 0.00 43.42 38.13 2kxy n LEU 4 CO 0.34 -3.46 1.56 0.54 -1.33 0.00 0.00 177.39 175.04 2kxy n ARG 5 N 1.88 0.80 -3.76 3.23 1.74 -1.23 -4.83 116.66 114.48 2kxy n ARG 5 Ca -0.23 -1.73 -0.37 0.00 -0.77 0.00 0.00 57.85 54.75 2kxy n ARG 5 Cb 0.36 -3.22 -0.06 0.00 -1.02 0.00 0.00 32.46 28.51 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 6.68 3.71 0.64 5.56 1.02 -1.26 -5.03 119.74 131.06 2kxy s LYS 6 Ca 0.69 -0.02 0.02 0.00 0.02 0.00 0.00 55.97 56.67 2kxy s LYS 6 Cb 0.07 -3.25 0.12 0.00 -0.52 0.00 0.00 37.83 34.25 2kxy s LYS 6 CO 0.20 0.65 0.88 1.28 -0.92 0.00 0.00 175.35 177.45 2kxy n LEU 7 N 2.31 0.00 -3.52 3.17 4.77 -1.26 -4.82 117.00 117.65 2kxy n LEU 7 Ca -0.18 -2.02 -0.17 0.00 -0.03 0.00 0.00 56.01 53.61 2kxy n LEU 7 Cb 0.54 -0.56 -0.06 0.00 -2.33 0.00 0.00 43.42 41.01 2kxy n LEU 7 CO 0.34 -0.90 0.46 -0.94 -1.33 0.00 0.00 177.39 175.02 2kxy s SER 8 N -4.66 -0.64 0.18 -1.43 1.04 -1.26 -4.40 113.70 102.53 2kxy s SER 8 Ca 0.60 0.68 -0.13 0.00 0.48 0.00 0.00 55.95 57.58 2kxy s SER 8 Cb -0.04 0.53 0.01 0.00 0.10 0.00 0.00 66.02 66.62 2kxy s SER 8 CO 0.40 -0.60 0.39 -0.54 0.98 0.00 0.00 173.24 173.86 2kxy s LYS 9 N -1.26 1.25 -0.07 4.02 1.02 -1.04 -5.01 119.74 118.65 2kxy s LYS 9 Ca -0.10 -1.04 0.03 0.00 0.02 0.00 0.00 55.97 54.88 2kxy s LYS 9 Cb -0.00 0.44 -0.02 0.00 -0.52 0.00 0.00 37.83 37.73 2kxy s LYS 9 CO 0.09 -0.49 -0.14 -1.12 -0.92 0.00 0.00 175.35 172.76 2kxy s SER 10 N -2.93 4.02 -0.31 2.83 0.01 -1.26 -1.60 113.70 114.46 2kxy s SER 10 Ca 0.14 -0.24 0.01 0.00 1.31 0.00 0.00 55.95 57.17 2kxy s SER 10 Cb 0.01 -1.07 0.09 0.00 0.21 0.00 0.00 66.02 65.27 2kxy s SER 10 CO -0.01 0.29 0.06 0.68 0.41 0.00 0.00 173.24 174.67 2kxy s VAL 11 N -0.42 1.48 0.48 3.43 -7.23 -1.21 -5.03 120.40 111.90 2kxy s VAL 11 Ca 0.05 -1.71 -0.23 0.00 -1.81 0.00 0.00 61.98 58.28 2kxy s VAL 11 Cb -0.12 -2.05 -0.08 0.00 0.56 0.00 0.00 36.38 34.69 2kxy s VAL 11 CO 0.02 -0.55 1.23 -2.65 -0.31 0.00 0.00 175.10 172.84 2kxy n PRO 12 N 4.61 1.69 -3.20 4.82 -0.02 -1.26 -4.16 135.00 137.48 2kxy n PRO 12 Ca -0.01 0.61 -0.39 0.00 -2.02 0.00 0.00 63.50 61.69 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 -1.27 5.09 -0.14 -1.45 1.01 0.92 -3.45 120.40 121.11 2kxy s VAL 13 Ca 0.66 1.18 0.01 0.00 0.00 0.00 0.00 61.98 63.83 2kxy s VAL 13 Cb -0.47 -3.92 -0.00 0.00 0.00 0.00 0.00 36.38 31.99 2kxy s VAL 13 CO 0.54 0.32 -0.18 -0.75 0.00 0.00 0.00 175.10 175.03 2kxy s LYS 14 N 0.53 3.18 -0.21 2.72 2.20 -0.63 -4.94 119.74 122.60 2kxy s LYS 14 Ca 0.31 -0.78 -0.09 0.00 -0.36 0.00 0.00 55.97 55.05 2kxy s LYS 14 Cb -0.17 -2.53 -0.05 0.00 -1.51 0.00 0.00 37.83 33.58 2kxy s LYS 14 CO 0.14 0.07 0.11 -0.51 -0.36 0.00 0.00 175.35 174.81 2kxy s LEU 15 N 0.65 3.98 -0.30 5.43 1.43 -1.26 -2.81 118.68 125.80 2kxy s LEU 15 Ca -0.09 0.11 -0.01 0.00 -1.03 0.00 0.00 54.13 53.11 2kxy s LEU 15 Cb -0.16 -2.03 0.05 0.00 0.03 0.00 0.00 46.19 44.08 2kxy s LEU 15 CO 0.02 0.13 -0.01 -0.70 0.23 0.00 0.00 176.35 176.02 2kxy s GLU 16 N 0.64 2.41 0.15 1.70 2.12 -1.21 -5.01 118.70 119.50 2kxy s GLU 16 Ca 0.06 -1.27 -0.31 0.00 0.36 0.00 0.00 54.97 53.80 2kxy s GLU 16 Cb -0.12 -3.15 -0.10 0.00 0.26 0.00 0.00 34.13 31.01 2kxy s GLU 16 CO 0.01 -0.62 1.59 -0.48 -0.54 0.00 0.00 175.26 175.22 2kxy s LEU 17 N 1.24 4.37 -0.04 2.70 0.05 -1.26 -2.83 118.68 122.90 2kxy s LEU 17 Ca -0.06 2.61 0.04 0.00 0.05 0.00 0.00 54.13 56.78 2kxy s LEU 17 Cb -0.20 -3.59 -0.00 0.00 -2.05 0.00 0.00 46.19 40.35 2kxy s LEU 17 CO -0.01 -0.84 -0.17 -0.89 -0.55 0.00 0.00 176.35 173.88 2kxy s THR 18 N 1.38 1.42 0.00 5.48 2.01 -0.81 -4.91 115.64 120.21 2kxy s THR 18 Ca 0.71 -0.72 0.00 0.00 0.31 0.00 0.00 61.69 61.99 2kxy s THR 18 Cb -0.43 -1.22 0.00 0.00 0.01 0.00 0.00 72.50 70.86 2kxy s THR 18 CO 0.31 0.41 0.00 0.61 -0.69 0.00 0.00 174.62 175.26 2kxy n GLY 19 N 3.11 2.81 3.78 4.40 0.00 -1.26 -2.63 105.19 115.40 2kxy n GLY 19 Ca -0.18 -2.00 -0.38 0.00 0.00 0.00 0.00 46.02 43.46 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 7.35 0.22 1.61 -4.77 -1.26 -4.89 116.67 114.93 2kxy s ASP 20 Ca 0.00 1.70 -0.30 0.00 -3.30 0.00 0.00 52.55 50.65 2kxy s ASP 20 Cb 0.00 -2.52 -0.10 0.00 -1.09 0.00 0.00 42.92 39.21 2kxy s ASP 20 CO 0.00 0.09 1.41 -0.54 0.70 0.00 0.00 175.17 176.82 2kxy s LYS 21 N -1.58 4.30 1.34 2.11 1.02 -1.26 -4.43 119.74 121.24 2kxy s LYS 21 Ca 0.42 2.22 -0.20 0.00 0.02 0.00 0.00 55.97 58.43 2kxy s LYS 21 Cb -0.21 -3.14 0.34 0.00 -0.52 0.00 0.00 37.83 34.30 2kxy s LYS 21 CO 0.25 -0.38 0.97 0.00 -0.92 0.00 0.00 175.35 175.28 2kxy s ALA 22 N 0.14 -0.50 -0.18 5.17 0.00 -1.26 -4.96 121.76 120.17 2kxy s ALA 22 Ca 0.59 -0.70 0.18 0.00 0.00 0.00 0.00 51.96 52.03 2kxy s ALA 22 Cb -0.40 -3.00 -0.00 0.00 0.00 0.00 0.00 23.12 19.72 2kxy s ALA 22 CO 0.40 -4.30 1.14 1.03 0.00 0.00 0.00 175.76 174.03 2kxy h SER 23 N -3.14 0.00 0.57 0.00 0.87 -1.99 -3.32 113.55 106.54 2kxy h SER 23 Ca -0.48 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.08 2kxy h SER 23 Cb 1.33 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.29 2kxy h SER 23 CO 0.34 0.40 -0.74 -0.46 -0.53 0.00 0.00 176.83 175.84 2kxy n ASN 24 N -2.99 0.62 -4.71 6.23 6.94 -1.26 -4.87 115.26 115.23 2kxy n ASN 24 Ca -0.03 -0.15 -0.36 0.00 -0.02 0.00 0.00 54.58 54.02 2kxy n ASN 24 Cb 0.73 0.44 -0.08 0.00 -2.36 0.00 0.00 39.78 38.51 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 5.35 -0.13 3.53 0.11 -1.25 0.41 120.40 125.31 2kxy s VAL 25 Ca 0.07 0.32 -0.00 0.00 -2.93 0.00 0.00 61.98 59.44 2kxy s VAL 25 Cb 0.15 -3.54 -0.24 0.00 -1.53 0.00 0.00 36.38 31.22 2kxy s VAL 25 CO 0.75 0.38 0.34 -0.24 -3.33 0.00 0.00 175.10 173.00 2kxy n SER 26 N 3.83 1.73 -3.44 3.54 2.88 -0.93 -4.65 113.62 116.57 2kxy n SER 26 Ca -0.14 0.20 -0.12 0.00 -1.33 0.00 0.00 58.87 57.48 2kxy n SER 26 Cb 0.52 -0.53 -0.02 0.00 -0.75 0.00 0.00 64.21 63.42 2kxy n SER 26 CO 0.00 0.00 0.00 -0.94 -1.23 0.00 0.00 175.04 172.87 2kxy s SER 27 N -6.69 -0.54 0.01 -3.46 1.04 -1.26 -5.07 113.70 97.74 2kxy s SER 27 Ca -0.20 0.06 0.03 0.00 0.48 0.00 0.00 55.95 56.32 2kxy s SER 27 Cb 0.07 0.56 -0.01 0.00 0.10 0.00 0.00 66.02 66.74 2kxy s SER 27 CO 0.76 -0.88 -0.09 -0.63 0.98 0.00 0.00 173.24 173.38 2kxy s ILE 28 N -3.44 0.67 0.10 -1.02 1.01 -1.26 -1.93 121.20 115.33 2kxy s ILE 28 Ca 0.01 -0.56 0.02 0.00 0.00 0.00 0.00 60.65 60.12 2kxy s ILE 28 Cb -0.01 -0.60 -0.04 0.00 0.01 0.00 0.00 42.46 41.82 2kxy s ILE 28 CO -0.11 0.05 -0.07 -0.94 0.00 0.00 0.00 174.94 173.88 2kxy s SER 29 N -0.56 1.24 0.05 3.58 1.04 -0.94 -5.05 113.70 113.06 2kxy s SER 29 Ca 0.01 -0.97 -0.08 0.00 0.48 0.00 0.00 55.95 55.39 2kxy s SER 29 Cb -0.05 0.07 -0.00 0.00 0.10 0.00 0.00 66.02 66.14 2kxy s SER 29 CO 0.00 -0.42 0.16 -0.72 0.98 0.00 0.00 173.24 173.24 2kxy s TYR 30 N -3.37 0.13 0.14 5.02 -0.85 -1.26 -2.02 117.35 115.13 2kxy s TYR 30 Ca 0.11 -0.42 -0.09 0.00 -0.52 0.00 0.00 57.07 56.15 2kxy s TYR 30 Cb 0.03 -0.08 -0.01 0.00 0.38 0.00 0.00 41.96 42.29 2kxy s TYR 30 CO -0.03 -0.43 0.25 0.45 -1.52 0.00 0.00 175.55 174.27 2kxy s SER 31 N -2.25 0.06 -0.06 -0.18 0.15 -1.03 -5.03 113.70 105.37 2kxy s SER 31 Ca -0.03 -0.79 -0.09 0.00 0.70 0.00 0.00 55.95 55.74 2kxy s SER 31 Cb 0.00 0.40 0.02 0.00 -1.71 0.00 0.00 66.02 64.73 2kxy s SER 31 CO -0.05 -0.84 0.22 0.72 1.20 0.00 0.00 173.24 174.49 2kxy s PHE 32 N -3.93 -0.17 0.25 3.44 -0.12 -1.26 -2.77 117.98 113.42 2kxy s PHE 32 Ca 0.13 0.39 0.02 0.00 -0.05 0.00 0.00 56.93 57.42 2kxy s PHE 32 Cb 0.04 0.06 0.32 0.00 -0.63 0.00 0.00 43.02 42.80 2kxy s PHE 32 CO -0.04 -0.20 1.64 0.22 -0.05 0.00 0.00 175.22 176.79 2kxy h ASP 33 N 5.15 0.44 0.00 1.98 3.58 -2.01 -3.42 116.42 122.15 2kxy h ASP 33 Ca -0.27 -0.19 0.00 0.00 0.42 0.00 0.00 57.03 56.98 2kxy h ASP 33 Cb 1.19 -0.12 0.00 0.00 1.72 0.00 0.00 39.33 42.12 2kxy h ASP 33 CO 0.38 0.81 -0.18 0.54 -2.88 0.00 0.00 179.24 177.90 2kxy n ARG 34 N -4.03 0.00 -1.91 0.28 1.74 -1.26 -5.03 116.66 106.45 2kxy n ARG 34 Ca -0.02 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.86 2kxy n ARG 34 Cb 0.50 -0.10 -0.06 0.00 -1.02 0.00 0.00 32.46 31.78 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 1.82 0.97 3.20 -0.13 0.00 -1.26 -4.95 105.19 104.84 2kxy n GLY 35 Ca 0.00 -0.04 -0.13 0.00 0.00 0.00 0.00 46.02 45.85 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 -2.85 -0.35 0.21 1.61 -3.43 -1.26 -0.06 115.29 109.17 2kxy s HIS 36 Ca 0.00 0.84 0.04 0.00 -0.80 0.00 0.00 55.06 55.14 2kxy s HIS 36 Cb 0.00 0.12 -0.05 0.00 -1.43 0.00 0.00 32.58 31.22 2kxy s HIS 36 CO 0.00 -0.17 -0.02 0.14 -2.00 0.00 0.00 174.74 172.69 2kxy s VAL 37 N 0.20 1.02 -0.17 -5.38 -7.23 -1.26 -5.02 120.40 102.57 2kxy s VAL 37 Ca -0.00 -2.03 -0.09 0.00 -1.81 0.00 0.00 61.98 58.04 2kxy s VAL 37 Cb -0.02 -2.24 -0.05 0.00 0.56 0.00 0.00 36.38 34.63 2kxy s VAL 37 CO 0.00 -0.41 0.15 -0.89 -0.31 0.00 0.00 175.10 173.64 2kxy s THR 38 N -3.43 5.43 0.09 5.32 2.01 -1.26 -3.31 115.64 120.50 2kxy s THR 38 Ca 0.26 0.22 0.10 0.00 0.31 0.00 0.00 61.69 62.58 2kxy s THR 38 Cb 0.05 -3.46 -0.04 0.00 0.01 0.00 0.00 72.50 69.07 2kxy s THR 38 CO 0.07 0.50 -0.24 0.27 -0.69 0.00 0.00 174.62 174.53 2kxy s ILE 39 N -0.13 2.40 -0.03 1.82 -4.36 -0.63 -3.06 121.20 117.21 2kxy s ILE 39 Ca 0.11 -1.52 0.02 0.00 -0.26 0.00 0.00 60.65 59.01 2kxy s ILE 39 Cb -0.12 -2.02 0.00 0.00 1.25 0.00 0.00 42.46 41.58 2kxy s ILE 39 CO 0.01 0.22 -0.09 -0.69 0.24 0.00 0.00 174.94 174.62 2kxy s VAL 40 N -0.97 0.79 -2.26 8.37 1.01 -0.40 -2.50 120.40 124.45 2kxy s VAL 40 Ca 0.14 -0.36 0.00 0.00 0.00 0.00 0.00 61.98 61.76 2kxy s VAL 40 Cb -0.10 -0.71 0.00 0.00 0.00 0.00 0.00 36.38 35.57 2kxy s VAL 40 CO 0.05 0.25 0.00 0.61 0.00 0.00 0.00 175.10 176.01 2kxy n GLY 41 N 3.31 -0.77 3.78 4.51 0.00 -1.26 0.08 105.19 114.84 2kxy n GLY 41 Ca -0.18 -0.88 -0.36 0.00 0.00 0.00 0.00 46.02 44.60 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 6.32 0.31 1.61 0.15 -1.26 -4.54 113.70 112.28 2kxy s SER 42 Ca 0.00 2.14 -0.00 0.00 0.70 0.00 0.00 55.95 58.79 2kxy s SER 42 Cb 0.00 -2.59 0.50 0.00 -1.71 0.00 0.00 66.02 62.22 2kxy s SER 42 CO 0.00 -0.80 1.95 -0.61 1.20 0.00 0.00 173.24 174.97 2kxy h GLN 43 N 1.98 1.02 -0.21 5.44 5.75 -1.99 -2.29 115.11 124.83 2kxy h GLN 43 Ca -0.49 -0.06 0.00 0.00 -0.15 0.00 0.00 58.65 57.95 2kxy h GLN 43 Cb 1.23 -0.23 -0.01 0.00 1.07 0.00 0.00 27.48 29.54 2kxy h GLN 43 CO 0.60 0.68 0.13 0.93 -2.65 0.00 0.00 178.83 178.52 2kxy h GLU 44 N 1.06 0.26 -0.70 1.69 3.07 -2.00 -0.90 114.58 117.06 2kxy h GLU 44 Ca 0.34 -0.02 -0.02 0.00 -0.50 0.00 0.00 59.36 59.16 2kxy h GLU 44 Cb 0.03 -0.06 -0.03 0.00 -0.84 0.00 0.00 28.75 27.85 2kxy h GLU 44 CO -0.10 0.17 0.34 0.00 -1.40 0.00 0.00 179.01 178.02 2kxy h ALA 45 N 1.08 1.28 -0.61 3.43 0.00 -1.83 -2.54 119.26 120.07 2kxy h ALA 45 Ca 0.08 -0.14 -0.09 0.00 0.00 0.00 0.00 54.91 54.76 2kxy h ALA 45 Cb -0.02 -0.28 -0.02 0.00 0.00 0.00 0.00 17.79 17.46 2kxy h ALA 45 CO -0.02 0.56 0.03 0.52 0.00 0.00 0.00 179.25 180.33 2kxy h MET 46 N 0.99 1.05 -0.19 0.00 2.86 -0.98 -2.76 114.93 115.90 2kxy h MET 46 Ca 0.24 -0.31 -0.01 0.00 -2.06 0.00 0.00 59.70 57.56 2kxy h MET 46 Cb 0.09 -0.11 -0.01 0.00 0.06 0.00 0.00 31.60 31.64 2kxy h MET 46 CO -0.03 1.01 0.07 0.22 1.06 0.00 0.00 176.91 179.23 2kxy h ASP 47 N 0.97 0.23 -0.20 1.22 3.58 -0.75 -1.94 116.42 119.54 2kxy h ASP 47 Ca 0.18 -0.02 -0.19 0.00 0.42 0.00 0.00 57.03 57.43 2kxy h ASP 47 Cb 0.52 -0.06 0.00 0.00 1.72 0.00 0.00 39.33 41.51 2kxy h ASP 47 CO 0.02 0.22 -0.58 0.11 -2.88 0.00 0.00 179.24 176.14 2kxy h LYS 48 N 0.26 0.80 -5.84 0.28 1.57 -1.33 -3.42 116.57 108.89 2kxy h LYS 48 Ca 0.07 -0.52 -0.60 0.00 -1.87 0.00 0.00 60.65 57.72 2kxy h LYS 48 Cb 0.07 0.07 -0.09 0.00 0.08 0.00 0.00 32.23 32.35 2kxy h LYS 48 CO -0.01 1.15 0.46 0.42 -0.57 0.00 0.00 179.45 180.91 2kxy s ILE 49 N -4.05 4.77 -0.03 1.86 1.01 -0.73 -4.87 121.20 119.16 2kxy s ILE 49 Ca -0.10 1.31 0.07 0.00 0.00 0.00 0.00 60.65 61.94 2kxy s ILE 49 Cb 0.10 -4.18 -0.11 0.00 0.01 0.00 0.00 42.46 38.29 2kxy s ILE 49 CO 0.88 -0.25 0.16 0.47 0.00 0.00 0.00 174.94 176.21 2kxy n ASP 50 N 6.25 3.22 -3.59 3.58 8.00 -1.26 -4.87 116.55 127.88 2kxy n ASP 50 Ca 0.05 -0.03 -0.04 0.00 0.71 0.00 0.00 54.79 55.48 2kxy n ASP 50 Cb 0.48 1.31 -0.02 0.00 -0.02 0.00 0.00 41.12 42.87 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 -2.77 -0.15 -0.24 -2.24 1.04 -1.26 -4.76 113.70 103.31 2kxy s SER 51 Ca -0.02 -0.03 -0.04 0.00 0.48 0.00 0.00 55.95 56.34 2kxy s SER 51 Cb 0.05 0.18 0.00 0.00 0.10 0.00 0.00 66.02 66.35 2kxy s SER 51 CO 0.30 -0.30 -0.01 -0.63 0.98 0.00 0.00 173.24 173.57 2kxy s ILE 52 N -2.52 3.47 -0.22 -1.02 -1.09 -1.22 -5.05 121.20 113.54 2kxy s ILE 52 Ca 0.10 -0.63 -0.07 0.00 -2.23 0.00 0.00 60.65 57.82 2kxy s ILE 52 Cb -0.00 -2.67 -0.03 0.00 -1.58 0.00 0.00 42.46 38.18 2kxy s ILE 52 CO -0.05 0.29 0.06 -0.89 -1.23 0.00 0.00 174.94 173.12 2kxy s THR 53 N 1.46 4.45 -0.19 2.92 2.01 -1.26 -1.60 115.64 123.42 2kxy s THR 53 Ca 0.04 -0.14 0.00 0.00 0.31 0.00 0.00 61.69 61.90 2kxy s THR 53 Cb -0.15 -3.04 0.05 0.00 0.01 0.00 0.00 72.50 69.36 2kxy s THR 53 CO -0.02 0.39 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.55 2kxy s VAL 54 N 1.06 1.33 0.34 3.82 1.01 -1.12 -5.04 120.40 121.80 2kxy s VAL 54 Ca 0.04 -0.88 -0.26 0.00 0.00 0.00 0.00 61.98 60.87 2kxy s VAL 54 Cb -0.14 -1.52 -0.09 0.00 0.00 0.00 0.00 36.38 34.62 2kxy s VAL 54 CO 0.03 0.06 1.02 -2.16 0.00 0.00 0.00 175.10 174.05 2kxy s PRO 55 N 1.52 4.46 -0.08 2.72 0.04 -1.26 -3.35 135.00 139.04 2kxy s PRO 55 Ca -0.02 1.52 0.01 0.00 0.04 0.00 0.00 61.00 62.56 2kxy s PRO 55 Cb -0.17 -2.83 0.02 0.00 0.04 0.00 0.00 34.50 31.56 2kxy s PRO 55 CO -0.07 0.12 -0.10 0.08 0.04 0.00 0.00 177.00 177.06 2kxy s VAL 56 N -1.49 1.07 -0.01 -0.36 1.01 -1.13 -4.97 120.40 114.52 2kxy s VAL 56 Ca 0.51 -0.40 -0.30 0.00 0.00 0.00 0.00 61.98 61.79 2kxy s VAL 56 Cb -0.24 -1.01 -0.05 0.00 0.00 0.00 0.00 36.38 35.08 2kxy s VAL 56 CO 0.30 0.35 1.26 -1.81 0.00 0.00 0.00 175.10 175.20 2kxy s ASP 57 N 1.01 7.00 -0.01 3.32 1.01 -1.26 -1.93 116.67 125.81 2kxy s ASP 57 Ca -0.08 1.96 0.19 0.00 0.71 0.00 0.00 52.55 55.32 2kxy s ASP 57 Cb -0.15 -2.56 -0.25 0.00 1.01 0.00 0.00 42.92 40.97 2kxy s ASP 57 CO -0.00 -0.60 0.57 2.30 0.21 0.00 0.00 175.17 177.65 2kxy n ILE 58 N 4.45 0.00 -0.33 0.77 -5.35 -1.08 -4.44 119.36 113.38 2kxy n ILE 58 Ca 0.11 -0.28 -0.04 0.00 -0.27 0.00 0.00 62.75 62.27 2kxy n ILE 58 Cb 0.45 0.47 0.09 0.00 -1.74 0.00 0.00 39.64 38.90 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 1.10 0.48 7.28 0.87 -1.79 -1.63 113.55 119.86 2kxy h SER 59 Ca 0.00 -0.09 0.00 0.00 -1.23 0.00 0.00 61.79 60.47 2kxy h SER 59 Cb 0.68 -0.28 0.00 0.00 -0.44 0.00 0.00 62.40 62.36 2kxy h SER 59 CO 0.00 0.87 -0.10 0.00 -0.53 0.00 0.00 176.83 177.08 2kxy n GLN 60 N -4.36 0.51 -3.07 2.24 6.02 -1.26 -4.72 117.38 112.75 2kxy n GLN 60 Ca 0.09 -0.13 -0.43 0.00 -0.01 0.00 0.00 57.00 56.52 2kxy n GLN 60 Cb 0.09 -1.50 -0.06 0.00 1.02 0.00 0.00 30.24 29.79 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 -2.58 4.76 0.00 5.09 1.01 -0.62 -4.81 120.40 123.26 2kxy s VAL 61 Ca 0.26 0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.28 2kxy s VAL 61 Cb 0.20 -4.29 0.00 0.00 0.00 0.00 0.00 36.38 32.29 2kxy s VAL 61 CO 0.49 -0.73 0.33 0.35 0.00 0.00 0.00 175.10 175.54 2kxy n THR 62 N 5.88 0.08 -3.91 3.92 -2.24 -1.26 -4.97 114.28 111.78 2kxy n THR 62 Ca -0.02 -0.29 -0.11 0.00 -2.27 0.00 0.00 64.05 61.37 2kxy n THR 62 Cb 0.47 1.38 -0.11 0.00 -2.10 0.00 0.00 70.33 69.97 2kxy n THR 62 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 2kxy s GLU 63 N -0.08 0.29 0.30 -0.78 2.12 -1.26 -5.03 118.70 114.26 2kxy s GLU 63 Ca 0.00 -0.33 -0.29 0.00 0.36 0.00 0.00 54.97 54.71 2kxy s GLU 63 Cb 0.00 0.11 -0.11 0.00 0.26 0.00 0.00 34.13 34.40 2kxy s GLU 63 CO 0.00 -0.06 1.45 0.16 -0.54 0.00 0.00 175.26 176.27 2kxy s ASP 64 N -0.96 6.57 0.07 -1.70 -4.77 -1.26 -4.79 116.67 109.82 2kxy s ASP 64 Ca -0.11 2.80 -0.07 0.00 -3.30 0.00 0.00 52.55 51.87 2kxy s ASP 64 Cb -0.06 -2.64 0.03 0.00 -1.09 0.00 0.00 42.92 39.15 2kxy s ASP 64 CO 0.00 -0.74 0.36 1.07 0.70 0.00 0.00 175.17 176.56 2kxy n THR 65 N 1.60 0.00 -3.79 2.11 5.66 -1.06 -5.03 114.28 113.77 2kxy n THR 65 Ca 0.04 -0.20 -0.13 0.00 -3.05 0.00 0.00 64.05 60.71 2kxy n THR 65 Cb 0.40 0.27 -0.11 0.00 -1.55 0.00 0.00 70.33 69.35 2kxy n THR 65 CO 0.00 0.00 0.00 -0.94 -3.05 0.00 0.00 175.07 171.08 2kxy s SER 66 N -1.85 -0.21 0.01 1.09 1.04 -1.26 -0.67 113.70 111.85 2kxy s SER 66 Ca 0.08 0.33 0.01 0.00 0.48 0.00 0.00 55.95 56.85 2kxy s SER 66 Cb -0.01 0.44 -0.01 0.00 0.10 0.00 0.00 66.02 66.54 2kxy s SER 66 CO 0.02 -0.20 -0.03 -0.54 0.98 0.00 0.00 173.24 173.47 2kxy s LYS 67 N -0.36 0.22 0.02 4.02 1.02 -1.13 -5.00 119.74 118.53 2kxy s LYS 67 Ca -0.05 -0.21 -0.28 0.00 0.02 0.00 0.00 55.97 55.45 2kxy s LYS 67 Cb -0.03 -0.13 -0.04 0.00 -0.52 0.00 0.00 37.83 37.10 2kxy s LYS 67 CO 0.01 0.03 0.88 0.99 -0.92 0.00 0.00 175.35 176.35 2kxy s THR 68 N -0.38 4.79 -0.30 2.17 2.01 -1.26 -3.78 115.64 118.90 2kxy s THR 68 Ca -0.03 1.87 -0.04 0.00 0.31 0.00 0.00 61.69 63.80 2kxy s THR 68 Cb -0.03 -4.23 0.03 0.00 0.01 0.00 0.00 72.50 68.28 2kxy s THR 68 CO -0.00 0.25 0.04 -0.76 -0.69 0.00 0.00 174.62 173.46 2kxy s LEU 69 N 0.54 3.92 -0.11 4.42 1.43 -1.23 -5.01 118.68 122.65 2kxy s LEU 69 Ca 0.46 -1.06 -0.26 0.00 -1.03 0.00 0.00 54.13 52.24 2kxy s LEU 69 Cb -0.21 -1.79 -0.02 0.00 0.03 0.00 0.00 46.19 44.20 2kxy s LEU 69 CO 0.26 -0.25 0.84 -1.61 0.23 0.00 0.00 176.35 175.82 2kxy s GLU 70 N 1.36 4.39 -0.14 1.70 2.02 -1.26 -4.15 118.70 122.62 2kxy s GLU 70 Ca -0.02 1.09 -0.06 0.00 0.02 0.00 0.00 54.97 56.00 2kxy s GLU 70 Cb -0.19 -3.52 -0.04 0.00 0.10 0.00 0.00 34.13 30.48 2kxy s GLU 70 CO 0.00 -0.19 0.06 -0.51 0.02 0.00 0.00 175.26 174.65 2kxy s LEU 71 N 1.63 3.88 0.01 1.80 1.43 -1.14 -5.07 118.68 121.21 2kxy s LEU 71 Ca 0.41 0.18 0.02 0.00 -1.03 0.00 0.00 54.13 53.72 2kxy s LEU 71 Cb -0.18 -1.95 -0.01 0.00 0.03 0.00 0.00 46.19 44.09 2kxy s LEU 71 CO 0.17 0.28 -0.07 -1.59 0.23 0.00 0.00 176.35 175.37 2kxy s LYS 72 N -0.26 0.54 -0.08 1.70 -2.85 -1.26 -4.89 119.74 112.64 2kxy s LYS 72 Ca 0.08 -0.35 -0.06 0.00 -1.00 0.00 0.00 55.97 54.65 2kxy s LYS 72 Cb -0.12 -0.49 0.03 0.00 -2.06 0.00 0.00 37.83 35.19 2kxy s LYS 72 CO 0.01 0.13 0.20 0.00 0.10 0.00 0.00 175.35 175.79 2kxy s ALA 73 N -0.40 -0.47 -0.29 0.59 0.00 -1.26 -5.13 121.76 114.79 2kxy s ALA 73 Ca 0.00 0.71 -0.24 0.00 0.00 0.00 0.00 51.96 52.43 2kxy s ALA 73 Cb -0.04 -0.44 0.00 0.00 0.00 0.00 0.00 23.12 22.64 2kxy s ALA 73 CO -0.00 -0.14 0.83 -1.21 0.00 0.00 0.00 175.76 175.24 2kxy s GLU 74 N 0.64 4.02 0.00 0.00 2.02 -1.26 -3.72 118.70 120.40 2kxy s GLU 74 Ca -0.04 0.72 0.00 0.00 0.02 0.00 0.00 54.97 55.67 2kxy s GLU 74 Cb -0.06 -3.71 0.00 0.00 0.10 0.00 0.00 34.13 30.46 2kxy s GLU 74 CO -0.03 -0.67 0.00 0.41 0.02 0.00 0.00 175.26 174.99 2kxy n GLY 75 N 4.06 1.97 3.21 -1.39 0.00 -1.26 -5.09 105.19 106.70 2kxy n GLY 75 Ca 0.05 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.94 2kxy n GLY 75 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kxy s VAL 76 N -2.13 1.00 -0.27 1.61 -7.23 -1.24 -4.34 120.40 107.79 2kxy s VAL 76 Ca 0.00 -1.96 -0.07 0.00 -1.81 0.00 0.00 61.98 58.15 2kxy s VAL 76 Cb 0.00 -1.72 -0.01 0.00 0.56 0.00 0.00 36.38 35.21 2kxy s VAL 76 CO 0.00 -0.75 0.06 -0.89 -0.31 0.00 0.00 175.10 173.21 2kxy s THR 77 N -3.26 4.02 -0.14 5.32 2.01 0.11 -4.63 115.64 119.06 2kxy s THR 77 Ca 0.13 -0.45 -0.05 0.00 0.31 0.00 0.00 61.69 61.64 2kxy s THR 77 Cb 0.02 -2.96 -0.03 0.00 0.01 0.00 0.00 72.50 69.54 2kxy s THR 77 CO -0.01 0.24 0.02 0.54 -0.69 0.00 0.00 174.62 174.72 2kxy s VAL 78 N 1.55 4.45 -0.18 3.82 0.11 -1.26 -1.28 120.40 127.61 2kxy s VAL 78 Ca 0.05 -0.17 -0.26 0.00 -2.93 0.00 0.00 61.98 58.67 2kxy s VAL 78 Cb -0.16 -2.95 0.07 0.00 -1.53 0.00 0.00 36.38 31.81 2kxy s VAL 78 CO 0.02 0.52 0.66 0.00 -3.33 0.00 0.00 175.10 172.98 2kxy s GLN 79 N -0.09 0.87 0.12 1.54 -2.07 -1.17 -4.38 119.66 114.48 2kxy s GLN 79 Ca 0.05 0.67 0.19 0.00 -1.82 0.00 0.00 55.36 54.45 2kxy s GLN 79 Cb -0.12 0.42 0.79 0.00 -1.09 0.00 0.00 33.01 33.00 2kxy s GLN 79 CO 0.02 -0.17 1.58 -0.35 -1.32 0.00 0.00 175.29 175.05 2kxy n PRO 80 N 2.07 0.09 -0.22 9.60 -0.04 -1.26 -3.98 135.00 141.26 2kxy n PRO 80 Ca -0.16 0.32 0.00 0.00 -0.04 0.00 0.00 63.50 63.63 2kxy n PRO 80 Cb 0.56 -1.67 0.00 0.00 -0.04 0.00 0.00 33.50 32.35 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 -1.84 0.00 -4.86 3.54 2.88 -1.26 -4.94 113.62 107.13 2kxy n SER 81 Ca 0.03 0.00 -0.37 0.00 -1.33 0.00 0.00 58.87 57.20 2kxy n SER 81 Cb 0.20 -1.12 -0.06 0.00 -0.75 0.00 0.00 64.21 62.47 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 -1.88 5.45 -0.05 2.46 -4.23 -1.26 -2.89 115.64 113.24 2kxy s THR 82 Ca 0.00 0.19 -0.11 0.00 -1.18 0.00 0.00 61.69 60.58 2kxy s THR 82 Cb 0.00 -3.38 0.02 0.00 1.34 0.00 0.00 72.50 70.48 2kxy s THR 82 CO 0.00 0.61 0.26 0.68 -0.54 0.00 0.00 174.62 175.64 2kxy s VAL 83 N -0.96 0.04 -0.14 2.29 -7.23 -1.26 -5.04 120.40 108.10 2kxy s VAL 83 Ca 0.15 -0.34 -0.15 0.00 -1.81 0.00 0.00 61.98 59.83 2kxy s VAL 83 Cb -0.12 -0.49 -0.05 0.00 0.56 0.00 0.00 36.38 36.28 2kxy s VAL 83 CO 0.04 -0.19 0.33 -0.54 -0.31 0.00 0.00 175.10 174.43 2kxy s LYS 84 N -0.77 4.23 -0.10 4.82 1.02 -1.26 -3.51 119.74 124.17 2kxy s LYS 84 Ca -0.09 0.18 0.02 0.00 0.02 0.00 0.00 55.97 56.10 2kxy s LYS 84 Cb -0.04 -3.41 0.02 0.00 -0.52 0.00 0.00 37.83 33.87 2kxy s LYS 84 CO 0.02 0.26 -0.14 0.08 -0.92 0.00 0.00 175.35 174.66 2kxy s VAL 85 N 0.37 1.35 -0.24 3.17 1.01 -1.25 -4.11 120.40 120.71 2kxy s VAL 85 Ca 0.19 -0.56 -0.10 0.00 0.00 0.00 0.00 61.98 61.50 2kxy s VAL 85 Cb -0.14 -1.25 -0.05 0.00 0.00 0.00 0.00 36.38 34.95 2kxy s VAL 85 CO 0.06 0.41 0.16 0.20 0.00 0.00 0.00 175.10 175.93 2kxy s ASN 86 N 0.98 6.09 -0.39 3.32 0.01 -1.11 -2.84 114.94 121.00 2kxy s ASN 86 Ca -0.07 0.10 -0.06 0.00 -0.71 0.00 0.00 52.86 52.12 2kxy s ASN 86 Cb -0.15 -2.10 0.08 0.00 0.41 0.00 0.00 41.25 39.49 2kxy s ASN 86 CO -0.01 0.06 0.19 -0.76 -1.51 0.00 0.00 177.10 175.07 2kxy s LEU 87 N 1.11 4.95 -0.14 0.60 1.43 0.16 -2.46 118.68 124.32 2kxy s LEU 87 Ca 0.07 -1.64 -0.17 0.00 -1.03 0.00 0.00 54.13 51.36 2kxy s LEU 87 Cb -0.14 -1.88 -0.04 0.00 0.03 0.00 0.00 46.19 44.16 2kxy s LEU 87 CO 0.05 -0.49 0.44 -0.54 0.23 0.00 0.00 176.35 176.04 2kxy s LYS 88 N 1.29 4.29 -0.10 1.70 -0.14 -0.86 -2.56 119.74 123.37 2kxy s LYS 88 Ca 0.03 0.36 -0.02 0.00 -1.36 0.00 0.00 55.97 54.98 2kxy s LYS 88 Cb -0.22 -3.46 -0.03 0.00 -1.68 0.00 0.00 37.83 32.44 2kxy s LYS 88 CO -0.01 0.12 -0.02 0.54 -0.76 0.00 0.00 175.35 175.22 2kxy s VAL 89 N 0.78 4.14 -0.27 3.17 0.11 -1.26 -2.20 120.40 124.87 2kxy s VAL 89 Ca 0.23 -0.30 -0.11 0.00 -2.93 0.00 0.00 61.98 58.88 2kxy s VAL 89 Cb -0.15 -2.76 -0.05 0.00 -1.53 0.00 0.00 36.38 31.90 2kxy s VAL 89 CO 0.09 0.57 0.18 -0.89 -3.33 0.00 0.00 175.10 171.71 2kxy s THR 90 N -0.51 5.29 0.09 5.04 2.01 -0.81 -4.80 115.64 121.94 2kxy s THR 90 Ca 0.08 0.16 -0.30 0.00 0.31 0.00 0.00 61.69 61.95 2kxy s THR 90 Cb -0.12 -3.50 -0.05 0.00 0.01 0.00 0.00 72.50 68.84 2kxy s THR 90 CO 0.02 0.28 0.96 -1.10 -0.69 0.00 0.00 174.62 174.09 2kxy s GLN 91 N 1.55 4.67 0.36 4.92 -1.52 -1.26 -2.19 119.66 126.17 2kxy s GLN 91 Ca 0.07 1.43 -0.28 0.00 -1.95 0.00 0.00 55.36 54.63 2kxy s GLN 91 Cb -0.15 -3.39 -0.11 0.00 -0.22 0.00 0.00 33.01 29.14 2kxy s GLN 91 CO 0.09 0.17 1.46 0.21 -0.25 0.00 0.00 175.29 176.97 2kxy s LYS 92 N 0.17 4.16 0.00 2.91 2.20 0.17 -4.75 119.74 124.60 2kxy s LYS 92 Ca 0.47 2.50 0.05 0.00 -0.36 0.00 0.00 55.97 58.64 2kxy s LYS 92 Cb -0.23 -2.99 0.31 0.00 -1.51 0.00 0.00 37.83 33.41 2kxy s LYS 92 CO 0.29 -0.48 0.89 1.28 -0.36 0.00 0.00 175.35 176.97 2kxy n LEU 93 N 0.73 0.00 0.00 5.43 4.32 -1.26 -4.97 117.00 121.25 2kxy n LEU 93 Ca 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 56.01 56.01 2kxy n LEU 93 Cb 0.39 0.00 0.00 0.00 -1.62 0.00 0.00 43.42 42.19 2kxy n LEU 93 CO 0.63 0.00 0.00 -0.62 -1.22 0.00 0.00 177.39 176.18 2kxy n GLU 94 N -0.63 0.00 0.00 3.23 1.02 -1.26 -4.57 120.64 118.43 2kxy n GLU 94 Ca 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 57.16 57.18 2kxy n GLU 94 Cb 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.44 2kxy n GLU 94 CO 0.00 0.00 0.00 0.72 1.18 0.00 0.00 177.13 179.03 2kxy n HIS 95 N -0.68 0.00 -1.91 -0.32 8.25 -1.26 -4.58 115.22 114.72 2kxy n HIS 95 Ca 0.00 0.00 -0.42 0.00 -0.26 0.00 0.00 57.72 57.04 2kxy n HIS 95 Cb 0.00 0.00 -0.03 0.00 1.12 0.00 0.00 29.99 31.08 2kxy n HIS 95 CO 0.00 0.00 0.00 -1.01 0.64 0.00 0.00 176.34 175.97 2kxy s HIS 96 N 0.00 1.83 0.95 4.41 3.76 -1.26 -4.98 115.29 120.00 2kxy s HIS 96 Ca 0.00 0.03 -0.12 0.00 -0.15 0.00 0.00 55.06 54.82 2kxy s HIS 96 Cb 0.00 -4.01 0.16 0.00 1.11 0.00 0.00 32.58 29.85 2kxy s HIS 96 CO 0.00 -4.31 1.09 -1.58 -0.85 0.00 0.00 174.74 169.09 2kxy s HIS 97 N 4.04 2.18 0.21 1.40 2.46 -1.26 -4.85 115.29 119.48 2kxy s HIS 97 Ca 0.77 1.13 -0.09 0.00 0.47 0.00 0.00 55.06 57.34 2kxy s HIS 97 Cb -0.36 -3.21 0.16 0.00 -0.13 0.00 0.00 32.58 29.04 2kxy s HIS 97 CO 0.33 -2.68 1.86 1.25 -2.47 0.00 0.00 174.74 173.03 2kxy h HIS 98 N -1.75 1.03 -5.48 3.88 2.76 -1.96 -3.48 115.15 110.14 2kxy h HIS 98 Ca -0.52 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 57.65 2kxy h HIS 98 Cb 1.31 -0.34 -0.02 0.00 1.55 0.00 0.00 27.41 29.91 2kxy h HIS 98 CO 0.36 0.68 -1.03 1.58 -1.30 0.00 0.00 177.93 178.22 2kxy n HIS 99 N -4.49 -2.88 0.03 5.26 -0.00 -1.26 -5.27 115.22 106.62 2kxy n HIS 99 Ca 0.08 1.37 0.00 0.00 -0.00 0.00 0.00 57.72 59.17 2kxy n HIS 99 Cb 0.05 -3.09 0.02 0.00 -0.00 0.00 0.00 29.99 26.96 2kxy n HIS 99 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06