#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kxy h ILE 2 N 0.00 0.63 -4.02 3.15 3.07 -2.12 -3.44 117.51 114.79 2kxy h ILE 2 Ca 0.00 -0.78 -0.54 0.00 1.55 0.00 0.00 64.86 65.09 2kxy h ILE 2 Cb 0.00 1.50 0.12 0.00 -0.27 0.00 0.00 36.82 38.17 2kxy h ILE 2 CO 0.00 0.17 0.63 -0.44 -1.05 0.00 0.00 178.15 177.47 2kxy s SER 3 N -6.24 5.63 0.53 2.16 0.01 -1.26 -4.95 113.70 109.58 2kxy s SER 3 Ca -0.02 2.78 -0.21 0.00 1.31 0.00 0.00 55.95 59.81 2kxy s SER 3 Cb 0.12 -2.64 -0.05 0.00 0.21 0.00 0.00 66.02 63.66 2kxy s SER 3 CO 0.61 -1.33 1.24 -0.22 0.41 0.00 0.00 173.24 173.95 2kxy s LEU 4 N -3.11 3.85 -0.32 2.44 2.96 -1.26 -4.95 118.68 118.29 2kxy s LEU 4 Ca 0.66 2.47 0.11 0.00 -0.22 0.00 0.00 54.13 57.15 2kxy s LEU 4 Cb -0.41 -4.37 0.36 0.00 0.50 0.00 0.00 46.19 42.27 2kxy s LEU 4 CO 0.50 -1.34 1.40 -2.11 -1.32 0.00 0.00 176.35 173.48 2kxy n ARG 5 N -1.03 1.18 -1.19 1.98 1.85 -1.26 -5.11 116.66 113.08 2kxy n ARG 5 Ca 0.10 -1.19 -0.34 0.00 -1.00 0.00 0.00 57.85 55.42 2kxy n ARG 5 Cb 0.48 0.29 0.11 0.00 -1.05 0.00 0.00 32.46 32.29 2kxy n ARG 5 CO 0.00 0.00 0.00 0.36 -0.01 0.00 0.00 177.63 177.98 2kxy n LYS 6 N -1.21 0.28 -4.32 2.89 2.85 -1.26 -5.03 118.16 112.36 2kxy n LYS 6 Ca -0.14 0.16 -0.19 0.00 -1.05 0.00 0.00 58.31 57.09 2kxy n LYS 6 Cb 0.83 -2.27 -0.13 0.00 -0.65 0.00 0.00 35.03 32.81 2kxy n LYS 6 CO 0.00 0.00 0.00 -1.17 -0.05 0.00 0.00 177.40 176.18 2kxy s LEU 7 N -3.95 2.14 -0.26 -5.58 2.96 -1.26 -5.14 118.68 107.60 2kxy s LEU 7 Ca 0.71 -0.40 -0.25 0.00 -0.22 0.00 0.00 54.13 53.98 2kxy s LEU 7 Cb -0.31 -0.51 0.08 0.00 0.50 0.00 0.00 46.19 45.95 2kxy s LEU 7 CO 0.52 0.02 0.77 -0.44 -1.32 0.00 0.00 176.35 175.90 2kxy s SER 8 N -0.97 -0.70 0.18 3.68 0.01 -1.26 -3.92 113.70 110.73 2kxy s SER 8 Ca 0.00 1.31 -0.11 0.00 1.31 0.00 0.00 55.95 58.47 2kxy s SER 8 Cb -0.07 1.32 -0.00 0.00 0.21 0.00 0.00 66.02 67.48 2kxy s SER 8 CO 0.01 -0.25 0.34 -0.54 0.41 0.00 0.00 173.24 173.21 2kxy s LYS 9 N 0.26 1.24 -0.05 12.44 1.02 -1.05 -5.00 119.74 128.61 2kxy s LYS 9 Ca -0.00 -1.14 0.05 0.00 0.02 0.00 0.00 55.97 54.90 2kxy s LYS 9 Cb -0.05 0.41 -0.02 0.00 -0.52 0.00 0.00 37.83 37.65 2kxy s LYS 9 CO 0.00 -0.48 -0.20 -1.54 -0.92 0.00 0.00 175.35 172.22 2kxy s SER 10 N -2.96 3.53 0.02 2.83 1.04 -1.26 -1.31 113.70 115.58 2kxy s SER 10 Ca 0.17 -0.36 0.06 0.00 0.48 0.00 0.00 55.95 56.30 2kxy s SER 10 Cb 0.02 -0.76 -0.02 0.00 0.10 0.00 0.00 66.02 65.36 2kxy s SER 10 CO 0.01 0.30 -0.18 0.68 0.98 0.00 0.00 173.24 175.03 2kxy s VAL 11 N -0.47 1.44 0.33 5.02 -7.23 -1.24 -5.04 120.40 113.20 2kxy s VAL 11 Ca 0.06 -1.00 -0.27 0.00 -1.81 0.00 0.00 61.98 58.96 2kxy s VAL 11 Cb -0.12 -1.24 -0.09 0.00 0.56 0.00 0.00 36.38 35.49 2kxy s VAL 11 CO 0.01 0.22 1.07 -2.16 -0.31 0.00 0.00 175.10 173.93 2kxy s PRO 12 N -0.91 4.46 -0.10 4.82 0.04 -1.26 -4.26 135.00 137.78 2kxy s PRO 12 Ca 0.06 1.67 -0.14 0.00 0.04 0.00 0.00 61.00 62.64 2kxy s PRO 12 Cb -0.08 -2.93 -0.05 0.00 0.04 0.00 0.00 34.50 31.48 2kxy s PRO 12 CO 0.01 0.08 0.33 0.54 0.04 0.00 0.00 177.00 178.00 2kxy s VAL 13 N -1.36 5.23 -0.13 -0.36 0.11 -1.23 -3.16 120.40 119.50 2kxy s VAL 13 Ca 0.50 0.64 -0.03 0.00 -2.93 0.00 0.00 61.98 60.16 2kxy s VAL 13 Cb -0.28 -3.65 -0.03 0.00 -1.53 0.00 0.00 36.38 30.90 2kxy s VAL 13 CO 0.35 0.47 -0.03 -0.54 -3.33 0.00 0.00 175.10 172.02 2kxy s LYS 14 N -0.20 3.40 -0.17 1.54 3.01 -0.34 -4.95 119.74 122.03 2kxy s LYS 14 Ca 0.20 -0.50 -0.06 0.00 -1.01 0.00 0.00 55.97 54.59 2kxy s LYS 14 Cb -0.14 -2.84 -0.04 0.00 -1.01 0.00 0.00 37.83 33.80 2kxy s LYS 14 CO 0.08 0.40 0.04 -1.17 0.51 0.00 0.00 175.35 175.21 2kxy s LEU 15 N -0.07 3.70 -0.22 3.17 2.96 -1.26 -2.05 118.68 124.90 2kxy s LEU 15 Ca 0.02 0.04 0.01 0.00 -0.22 0.00 0.00 54.13 53.99 2kxy s LEU 15 Cb -0.13 -1.92 0.05 0.00 0.50 0.00 0.00 46.19 44.69 2kxy s LEU 15 CO 0.02 0.18 -0.08 -0.70 -1.32 0.00 0.00 176.35 174.46 2kxy s GLU 16 N 0.30 1.86 0.13 1.98 2.12 -1.24 -4.99 118.70 118.87 2kxy s GLU 16 Ca 0.02 -0.98 -0.31 0.00 0.36 0.00 0.00 54.97 54.06 2kxy s GLU 16 Cb -0.13 -2.56 -0.08 0.00 0.26 0.00 0.00 34.13 31.62 2kxy s GLU 16 CO 0.01 -0.53 1.35 -0.48 -0.54 0.00 0.00 175.26 175.07 2kxy s LEU 17 N 1.35 4.38 -0.05 2.70 0.05 -1.26 -3.33 118.68 122.52 2kxy s LEU 17 Ca -0.05 2.32 0.04 0.00 0.05 0.00 0.00 54.13 56.50 2kxy s LEU 17 Cb -0.18 -3.59 -0.00 0.00 -2.05 0.00 0.00 46.19 40.37 2kxy s LEU 17 CO -0.07 -0.61 -0.18 0.42 -0.55 0.00 0.00 176.35 175.37 2kxy s THR 18 N 0.85 1.49 0.00 5.48 -4.23 -1.08 -4.96 115.64 113.19 2kxy s THR 18 Ca 0.62 -0.74 0.00 0.00 -1.18 0.00 0.00 61.69 60.39 2kxy s THR 18 Cb -0.36 -1.28 0.00 0.00 1.34 0.00 0.00 72.50 72.20 2kxy s THR 18 CO 0.32 0.43 0.00 0.61 -0.54 0.00 0.00 174.62 175.44 2kxy n GLY 19 N 3.16 2.69 3.74 3.99 0.00 -1.26 -2.45 105.19 115.06 2kxy n GLY 19 Ca -0.18 -2.02 -0.41 0.00 0.00 0.00 0.00 46.02 43.41 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 7.50 0.30 1.61 -4.77 -1.26 -4.85 116.67 115.19 2kxy s ASP 20 Ca 0.00 1.92 -0.29 0.00 -3.30 0.00 0.00 52.55 50.88 2kxy s ASP 20 Cb 0.00 -2.60 -0.10 0.00 -1.09 0.00 0.00 42.92 39.13 2kxy s ASP 20 CO 0.00 -0.02 1.34 -0.54 0.70 0.00 0.00 175.17 176.65 2kxy s LYS 21 N -0.51 4.34 0.40 2.11 1.02 -1.26 -4.33 119.74 121.51 2kxy s LYS 21 Ca 0.45 2.22 -0.27 0.00 0.02 0.00 0.00 55.97 58.40 2kxy s LYS 21 Cb -0.26 -3.09 -0.10 0.00 -0.52 0.00 0.00 37.83 33.86 2kxy s LYS 21 CO 0.32 -0.25 1.41 0.00 -0.92 0.00 0.00 175.35 175.90 2kxy s ALA 22 N -0.71 3.39 0.24 5.17 0.00 -1.26 -4.90 121.76 123.69 2kxy s ALA 22 Ca 0.52 1.43 0.34 0.00 0.00 0.00 0.00 51.96 54.26 2kxy s ALA 22 Cb -0.40 -3.56 1.52 0.00 0.00 0.00 0.00 23.12 20.68 2kxy s ALA 22 CO 0.49 -1.00 2.05 1.03 0.00 0.00 0.00 175.76 178.33 2kxy h SER 23 N 2.77 0.00 -0.26 0.00 0.87 -2.00 -2.28 113.55 112.65 2kxy h SER 23 Ca -0.50 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.06 2kxy h SER 23 Cb 1.25 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 63.21 2kxy h SER 23 CO 0.63 0.03 0.00 -0.46 -0.53 0.00 0.00 176.83 176.50 2kxy n ASN 24 N -3.17 2.47 -4.22 6.23 6.94 -1.26 -4.84 115.26 117.41 2kxy n ASN 24 Ca -0.00 -1.85 -0.33 0.00 -0.02 0.00 0.00 54.58 52.38 2kxy n ASN 24 Cb 0.27 -0.17 -0.16 0.00 -2.36 0.00 0.00 39.78 37.36 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 -1.66 2.32 0.00 3.53 1.01 -0.86 -3.59 120.40 121.16 2kxy s VAL 25 Ca 0.35 -0.90 -0.21 0.00 0.00 0.00 0.00 61.98 61.22 2kxy s VAL 25 Cb 0.20 -1.94 -0.20 0.00 0.00 0.00 0.00 36.38 34.43 2kxy s VAL 25 CO 0.28 0.54 1.17 -1.28 0.00 0.00 0.00 175.10 175.81 2kxy h SER 26 N 7.19 0.40 -5.00 3.32 0.87 -1.78 -3.43 113.55 115.12 2kxy h SER 26 Ca -0.30 -0.67 0.05 0.00 -1.23 0.00 0.00 61.79 59.64 2kxy h SER 26 Cb 1.20 -0.12 -0.09 0.00 -0.44 0.00 0.00 62.40 62.95 2kxy h SER 26 CO 0.55 1.01 0.26 -0.55 -0.53 0.00 0.00 176.83 177.57 2kxy s SER 27 N -6.42 -0.38 0.03 6.23 0.15 -1.26 -5.07 113.70 106.98 2kxy s SER 27 Ca -0.14 -0.31 0.04 0.00 0.70 0.00 0.00 55.95 56.23 2kxy s SER 27 Cb 0.03 0.63 -0.02 0.00 -1.71 0.00 0.00 66.02 64.96 2kxy s SER 27 CO 0.78 -1.11 -0.12 -0.63 1.20 0.00 0.00 173.24 173.36 2kxy s ILE 28 N -3.74 0.92 0.15 6.45 1.01 -1.26 -2.45 121.20 122.28 2kxy s ILE 28 Ca 0.07 -0.86 0.01 0.00 0.00 0.00 0.00 60.65 59.88 2kxy s ILE 28 Cb -0.03 -0.84 -0.04 0.00 0.01 0.00 0.00 42.46 41.55 2kxy s ILE 28 CO -0.02 -0.01 -0.01 -0.94 0.00 0.00 0.00 174.94 173.96 2kxy s SER 29 N -0.97 1.07 0.07 3.58 1.04 -1.01 -5.04 113.70 112.45 2kxy s SER 29 Ca 0.00 -1.13 -0.06 0.00 0.48 0.00 0.00 55.95 55.24 2kxy s SER 29 Cb -0.07 0.14 -0.02 0.00 0.10 0.00 0.00 66.02 66.17 2kxy s SER 29 CO 0.01 -0.56 0.10 -0.72 0.98 0.00 0.00 173.24 173.05 2kxy s TYR 30 N -3.70 0.30 0.14 5.02 -0.85 -1.26 -1.99 117.35 115.01 2kxy s TYR 30 Ca 0.21 -0.78 -0.10 0.00 -0.52 0.00 0.00 57.07 55.87 2kxy s TYR 30 Cb 0.06 -0.19 0.00 0.00 0.38 0.00 0.00 41.96 42.21 2kxy s TYR 30 CO 0.01 -0.48 0.28 -1.54 -1.52 0.00 0.00 175.55 172.30 2kxy s SER 31 N -2.89 0.02 -0.05 -0.18 1.04 -1.02 -5.02 113.70 105.60 2kxy s SER 31 Ca 0.06 -0.71 -0.09 0.00 0.48 0.00 0.00 55.95 55.69 2kxy s SER 31 Cb 0.06 0.42 0.02 0.00 0.10 0.00 0.00 66.02 66.61 2kxy s SER 31 CO -0.10 -0.84 0.21 0.72 0.98 0.00 0.00 173.24 174.21 2kxy s PHE 32 N -3.91 -0.16 0.19 5.02 -0.12 -1.26 -2.88 117.98 114.86 2kxy s PHE 32 Ca 0.11 0.37 -0.01 0.00 -0.05 0.00 0.00 56.93 57.34 2kxy s PHE 32 Cb 0.03 0.05 0.09 0.00 -0.63 0.00 0.00 43.02 42.57 2kxy s PHE 32 CO -0.05 -0.20 1.47 0.22 -0.05 0.00 0.00 175.22 176.60 2kxy h ASP 33 N 5.14 0.49 0.00 1.98 3.58 -2.00 -3.42 116.42 122.20 2kxy h ASP 33 Ca -0.27 -0.30 0.00 0.00 0.42 0.00 0.00 57.03 56.87 2kxy h ASP 33 Cb 1.19 -0.14 0.00 0.00 1.72 0.00 0.00 39.33 42.10 2kxy h ASP 33 CO 0.38 1.02 -0.35 0.54 -2.88 0.00 0.00 179.24 177.95 2kxy n ARG 34 N -3.87 0.00 -1.89 0.28 1.74 -1.26 -5.03 116.66 106.63 2kxy n ARG 34 Ca -0.04 0.00 -0.19 0.00 -0.77 0.00 0.00 57.85 56.85 2kxy n ARG 34 Cb 0.67 -0.33 -0.05 0.00 -1.02 0.00 0.00 32.46 31.73 2kxy n ARG 34 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 2kxy n GLY 35 N 2.66 0.88 3.32 -0.13 0.00 -1.26 -4.96 105.19 105.70 2kxy n GLY 35 Ca 0.00 -0.11 -0.13 0.00 0.00 0.00 0.00 46.02 45.78 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 -2.80 -0.49 0.18 1.61 -3.43 -1.26 -3.58 115.29 105.52 2kxy s HIS 36 Ca 0.00 1.17 0.04 0.00 -0.80 0.00 0.00 55.06 55.47 2kxy s HIS 36 Cb 0.00 0.17 -0.05 0.00 -1.43 0.00 0.00 32.58 31.28 2kxy s HIS 36 CO 0.00 -0.24 -0.06 0.14 -2.00 0.00 0.00 174.74 172.58 2kxy s VAL 37 N 0.36 1.13 -0.16 -5.38 -7.23 -1.26 -5.06 120.40 102.80 2kxy s VAL 37 Ca -0.01 -2.06 -0.08 0.00 -1.81 0.00 0.00 61.98 58.02 2kxy s VAL 37 Cb -0.04 -2.05 -0.04 0.00 0.56 0.00 0.00 36.38 34.81 2kxy s VAL 37 CO -0.01 -0.57 0.12 -0.89 -0.31 0.00 0.00 175.10 173.44 2kxy s THR 38 N -3.36 5.31 0.03 5.32 2.01 -1.26 -3.65 115.64 120.04 2kxy s THR 38 Ca 0.22 0.14 0.06 0.00 0.31 0.00 0.00 61.69 62.42 2kxy s THR 38 Cb 0.04 -3.37 -0.03 0.00 0.01 0.00 0.00 72.50 69.15 2kxy s THR 38 CO 0.04 0.52 -0.14 0.27 -0.69 0.00 0.00 174.62 174.62 2kxy s ILE 39 N -0.24 3.09 -0.05 1.82 -4.36 -0.43 -3.06 121.20 117.97 2kxy s ILE 39 Ca 0.10 -1.06 0.03 0.00 -0.26 0.00 0.00 60.65 59.47 2kxy s ILE 39 Cb -0.12 -2.32 0.00 0.00 1.25 0.00 0.00 42.46 41.27 2kxy s ILE 39 CO 0.01 0.34 -0.15 -0.69 0.24 0.00 0.00 174.94 174.69 2kxy s VAL 40 N -0.96 1.27 -2.38 8.37 1.01 0.13 -2.54 120.40 125.30 2kxy s VAL 40 Ca 0.16 -0.60 0.00 0.00 0.00 0.00 0.00 61.98 61.53 2kxy s VAL 40 Cb -0.11 -1.12 0.00 0.00 0.00 0.00 0.00 36.38 35.16 2kxy s VAL 40 CO 0.06 0.38 0.00 0.61 0.00 0.00 0.00 175.10 176.15 2kxy n GLY 41 N 3.38 -0.70 3.82 4.51 0.00 -1.25 -0.21 105.19 114.75 2kxy n GLY 41 Ca -0.20 -0.88 -0.31 0.00 0.00 0.00 0.00 46.02 44.64 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 5.41 0.20 1.61 0.01 -1.26 -4.54 113.70 111.13 2kxy s SER 42 Ca 0.00 1.60 -0.08 0.00 1.31 0.00 0.00 55.95 58.77 2kxy s SER 42 Cb 0.00 -2.48 0.13 0.00 0.21 0.00 0.00 66.02 63.88 2kxy s SER 42 CO 0.00 -1.42 1.74 -0.61 0.41 0.00 0.00 173.24 173.36 2kxy h GLN 43 N -0.70 1.16 -0.45 12.44 5.75 -2.00 -2.49 115.11 128.82 2kxy h GLN 43 Ca -0.44 -0.25 -0.07 0.00 -0.15 0.00 0.00 58.65 57.74 2kxy h GLN 43 Cb 1.21 -0.17 -0.02 0.00 1.07 0.00 0.00 27.48 29.57 2kxy h GLN 43 CO 0.57 0.98 -0.01 1.05 -2.65 0.00 0.00 178.83 178.78 2kxy h GLU 44 N 1.11 0.74 -0.52 1.69 4.11 -1.99 -1.66 114.58 118.06 2kxy h GLU 44 Ca 0.24 -0.20 -0.08 0.00 0.07 0.00 0.00 59.36 59.39 2kxy h GLU 44 Cb 0.30 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.45 2kxy h GLU 44 CO -0.01 0.76 0.01 0.00 0.07 0.00 0.00 179.01 179.85 2kxy h ALA 45 N 1.29 0.70 -0.27 1.06 0.00 -1.87 -2.97 119.26 117.21 2kxy h ALA 45 Ca 0.14 -0.28 -0.12 0.00 0.00 0.00 0.00 54.91 54.64 2kxy h ALA 45 Cb 0.44 -0.19 -0.01 0.00 0.00 0.00 0.00 17.79 18.03 2kxy h ALA 45 CO 0.02 0.51 -0.35 0.52 0.00 0.00 0.00 179.25 179.95 2kxy h MET 46 N 0.79 0.59 -0.29 0.00 2.86 -1.24 -2.95 114.93 114.68 2kxy h MET 46 Ca 0.15 -0.27 -0.00 0.00 -2.06 0.00 0.00 59.70 57.51 2kxy h MET 46 Cb 0.51 -0.01 -0.01 0.00 0.06 0.00 0.00 31.60 32.15 2kxy h MET 46 CO 0.02 0.85 0.16 -0.44 1.06 0.00 0.00 176.91 178.57 2kxy h ASP 47 N 0.50 0.34 -0.00 1.22 3.32 -1.15 -1.99 116.42 118.65 2kxy h ASP 47 Ca 0.05 -0.02 -0.21 0.00 0.02 0.00 0.00 57.03 56.87 2kxy h ASP 47 Cb 0.83 -0.09 0.01 0.00 0.22 0.00 0.00 39.33 40.30 2kxy h ASP 47 CO 0.07 0.28 -0.78 0.11 -1.72 0.00 0.00 179.24 177.20 2kxy h LYS 48 N 0.39 0.66 -5.79 3.56 1.57 -1.39 -3.42 116.57 112.15 2kxy h LYS 48 Ca 0.10 -0.55 -0.60 0.00 -1.87 0.00 0.00 60.65 57.73 2kxy h LYS 48 Cb 0.01 0.12 -0.10 0.00 0.08 0.00 0.00 32.23 32.34 2kxy h LYS 48 CO -0.02 1.17 0.42 0.42 -0.57 0.00 0.00 179.45 180.87 2kxy s ILE 49 N -3.68 4.79 -0.09 1.86 1.01 -0.75 -4.87 121.20 119.47 2kxy s ILE 49 Ca -0.09 1.23 0.06 0.00 0.00 0.00 0.00 60.65 61.85 2kxy s ILE 49 Cb 0.09 -4.15 -0.08 0.00 0.01 0.00 0.00 42.46 38.33 2kxy s ILE 49 CO 0.89 -0.24 0.16 0.47 0.00 0.00 0.00 174.94 176.21 2kxy n ASP 50 N 6.21 2.58 -3.67 3.58 8.00 -1.26 -4.85 116.55 127.14 2kxy n ASP 50 Ca 0.04 -0.21 -0.01 0.00 0.71 0.00 0.00 54.79 55.32 2kxy n ASP 50 Cb 0.48 1.17 -0.01 0.00 -0.02 0.00 0.00 41.12 42.74 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 -2.27 -0.12 -0.13 -2.24 1.04 -1.26 -4.44 113.70 104.28 2kxy s SER 51 Ca -0.01 -0.24 0.02 0.00 0.48 0.00 0.00 55.95 56.20 2kxy s SER 51 Cb 0.04 0.31 0.01 0.00 0.10 0.00 0.00 66.02 66.48 2kxy s SER 51 CO 0.23 -0.56 -0.18 -0.63 0.98 0.00 0.00 173.24 173.08 2kxy s ILE 52 N -2.81 1.77 -0.06 -1.02 1.01 -1.19 -5.01 121.20 113.89 2kxy s ILE 52 Ca 0.13 -0.80 -0.20 0.00 0.00 0.00 0.00 60.65 59.78 2kxy s ILE 52 Cb 0.02 -1.60 -0.05 0.00 0.01 0.00 0.00 42.46 40.84 2kxy s ILE 52 CO -0.02 0.49 0.58 -0.89 0.00 0.00 0.00 174.94 175.11 2kxy s THR 53 N 1.02 5.04 -0.41 2.92 2.01 -1.26 -1.20 115.64 123.76 2kxy s THR 53 Ca -0.04 1.19 0.01 0.00 0.31 0.00 0.00 61.69 63.16 2kxy s THR 53 Cb -0.15 -3.92 0.13 0.00 0.01 0.00 0.00 72.50 68.58 2kxy s THR 53 CO -0.04 0.35 0.21 -0.69 -0.69 0.00 0.00 174.62 173.76 2kxy s VAL 54 N 0.31 1.17 0.24 3.82 1.01 -0.87 -4.98 120.40 121.10 2kxy s VAL 54 Ca 0.31 -2.25 -0.28 0.00 0.00 0.00 0.00 61.98 59.75 2kxy s VAL 54 Cb -0.17 -1.83 -0.09 0.00 0.00 0.00 0.00 36.38 34.29 2kxy s VAL 54 CO 0.15 -0.87 0.91 -2.16 0.00 0.00 0.00 175.10 173.13 2kxy s PRO 55 N 0.66 4.76 -0.05 2.72 0.04 -1.26 -3.60 135.00 138.27 2kxy s PRO 55 Ca 0.16 1.40 0.02 0.00 0.04 0.00 0.00 61.00 62.62 2kxy s PRO 55 Cb -0.23 -3.20 0.02 0.00 0.04 0.00 0.00 34.50 31.13 2kxy s PRO 55 CO -0.04 0.49 -0.08 0.08 0.04 0.00 0.00 177.00 177.49 2kxy s VAL 56 N -1.25 0.80 -0.06 -0.36 1.01 -1.21 -5.00 120.40 114.34 2kxy s VAL 56 Ca 0.42 -0.30 -0.30 0.00 0.00 0.00 0.00 61.98 61.80 2kxy s VAL 56 Cb -0.24 -0.76 -0.03 0.00 0.00 0.00 0.00 36.38 35.34 2kxy s VAL 56 CO 0.30 0.28 1.23 -1.81 0.00 0.00 0.00 175.10 175.09 2kxy s ASP 57 N 0.69 7.02 -0.01 3.32 1.01 -1.26 -2.62 116.67 124.82 2kxy s ASP 57 Ca -0.12 1.84 0.19 0.00 0.71 0.00 0.00 52.55 55.18 2kxy s ASP 57 Cb -0.14 -2.56 -0.23 0.00 1.01 0.00 0.00 42.92 41.01 2kxy s ASP 57 CO 0.02 -0.62 0.74 2.30 0.21 0.00 0.00 175.17 177.82 2kxy n ILE 58 N 4.69 0.00 -0.29 0.77 -5.35 -1.03 -4.45 119.36 113.71 2kxy n ILE 58 Ca 0.11 -0.12 -0.01 0.00 -0.27 0.00 0.00 62.75 62.46 2kxy n ILE 58 Cb 0.46 0.82 0.17 0.00 -1.74 0.00 0.00 39.64 39.35 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 1.00 0.17 7.28 0.02 -1.76 -1.12 113.55 119.14 2kxy h SER 59 Ca 0.00 -0.05 0.00 0.00 -0.84 0.00 0.00 61.79 60.90 2kxy h SER 59 Cb 0.53 -0.25 0.00 0.00 0.14 0.00 0.00 62.40 62.82 2kxy h SER 59 CO 0.00 0.76 -0.09 0.00 -1.14 0.00 0.00 176.83 176.35 2kxy n GLN 60 N -4.38 1.05 -3.48 3.45 6.02 -1.26 -4.79 117.38 113.99 2kxy n GLN 60 Ca 0.09 -0.47 -0.38 0.00 -0.01 0.00 0.00 57.00 56.23 2kxy n GLN 60 Cb 0.05 -1.49 -0.10 0.00 1.02 0.00 0.00 30.24 29.72 2kxy n GLN 60 CO 0.00 0.00 0.00 0.08 -1.01 0.00 0.00 177.06 176.13 2kxy s VAL 61 N -2.27 5.23 0.00 5.09 1.01 -0.43 -4.89 120.40 124.14 2kxy s VAL 61 Ca 0.33 0.42 0.00 0.00 0.00 0.00 0.00 61.98 62.73 2kxy s VAL 61 Cb 0.20 -3.63 0.00 0.00 0.00 0.00 0.00 36.38 32.95 2kxy s VAL 61 CO 0.43 0.21 0.42 1.07 0.00 0.00 0.00 175.10 177.22 2kxy n THR 62 N 4.98 0.13 -3.94 3.92 5.66 -1.26 -4.84 114.28 118.94 2kxy n THR 62 Ca -0.11 -0.17 -0.09 0.00 -3.05 0.00 0.00 64.05 60.64 2kxy n THR 62 Cb 0.51 1.23 -0.03 0.00 -1.55 0.00 0.00 70.33 70.49 2kxy n THR 62 CO 0.00 0.00 0.00 -1.83 -3.05 0.00 0.00 175.07 170.19 2kxy s GLU 63 N -0.13 1.76 0.08 1.09 -1.05 -1.26 -5.00 118.70 114.18 2kxy s GLU 63 Ca 0.00 -1.24 -0.31 0.00 -0.15 0.00 0.00 54.97 53.28 2kxy s GLU 63 Cb 0.00 0.54 -0.08 0.00 -0.44 0.00 0.00 34.13 34.14 2kxy s GLU 63 CO 0.00 -0.77 1.58 0.16 0.95 0.00 0.00 175.26 177.18 2kxy s ASP 64 N -3.01 6.65 0.16 0.83 -4.77 -1.26 -4.61 116.67 110.66 2kxy s ASP 64 Ca 0.18 2.45 -0.07 0.00 -3.30 0.00 0.00 52.55 51.81 2kxy s ASP 64 Cb -0.03 -2.57 -0.02 0.00 -1.09 0.00 0.00 42.92 39.21 2kxy s ASP 64 CO 0.10 -0.83 0.23 0.42 0.70 0.00 0.00 175.17 175.79 2kxy s THR 65 N 2.19 0.07 -0.16 2.11 -4.23 -1.03 -5.03 115.64 109.56 2kxy s THR 65 Ca 0.71 -1.55 -0.08 0.00 -1.18 0.00 0.00 61.69 59.59 2kxy s THR 65 Cb -0.39 -1.94 0.06 0.00 1.34 0.00 0.00 72.50 71.56 2kxy s THR 65 CO 0.31 -0.30 0.38 -0.94 -0.54 0.00 0.00 174.62 173.53 2kxy s SER 66 N -3.00 -0.45 0.01 3.99 1.04 -1.26 -1.07 113.70 112.96 2kxy s SER 66 Ca 0.20 0.83 -0.00 0.00 0.48 0.00 0.00 55.95 57.46 2kxy s SER 66 Cb 0.04 0.74 -0.01 0.00 0.10 0.00 0.00 66.02 66.89 2kxy s SER 66 CO 0.02 -0.19 -0.02 -0.54 0.98 0.00 0.00 173.24 173.49 2kxy s LYS 67 N 1.45 0.19 0.09 4.02 1.02 -1.16 -5.00 119.74 120.35 2kxy s LYS 67 Ca -0.09 -0.36 -0.28 0.00 0.02 0.00 0.00 55.97 55.26 2kxy s LYS 67 Cb -0.09 0.07 -0.06 0.00 -0.52 0.00 0.00 37.83 37.23 2kxy s LYS 67 CO -0.12 -0.03 0.89 0.99 -0.92 0.00 0.00 175.35 176.16 2kxy s THR 68 N -0.87 4.58 -0.14 2.17 2.01 -1.26 -3.65 115.64 118.47 2kxy s THR 68 Ca -0.10 1.92 0.02 0.00 0.31 0.00 0.00 61.69 63.84 2kxy s THR 68 Cb -0.06 -4.25 0.00 0.00 0.01 0.00 0.00 72.50 68.20 2kxy s THR 68 CO -0.01 0.34 -0.19 -0.76 -0.69 0.00 0.00 174.62 173.31 2kxy s LEU 69 N -0.04 2.29 -0.07 4.42 1.43 -1.17 -5.00 118.68 120.54 2kxy s LEU 69 Ca 0.44 -0.53 -0.15 0.00 -1.03 0.00 0.00 54.13 52.86 2kxy s LEU 69 Cb -0.22 -1.50 -0.05 0.00 0.03 0.00 0.00 46.19 44.45 2kxy s LEU 69 CO 0.27 0.10 0.38 -1.83 0.23 0.00 0.00 176.35 175.50 2kxy s GLU 70 N 0.71 4.05 -0.13 1.70 -1.05 -1.26 -3.54 118.70 119.19 2kxy s GLU 70 Ca -0.08 0.31 -0.04 0.00 -0.15 0.00 0.00 54.97 55.01 2kxy s GLU 70 Cb -0.16 -3.31 -0.03 0.00 -0.44 0.00 0.00 34.13 30.19 2kxy s GLU 70 CO 0.01 0.48 0.00 -0.51 0.95 0.00 0.00 175.26 176.19 2kxy s LEU 71 N -0.36 3.52 0.02 1.83 1.43 -0.90 -5.04 118.68 119.18 2kxy s LEU 71 Ca 0.22 0.05 0.03 0.00 -1.03 0.00 0.00 54.13 53.39 2kxy s LEU 71 Cb -0.15 -1.84 -0.01 0.00 0.03 0.00 0.00 46.19 44.22 2kxy s LEU 71 CO 0.10 0.27 -0.08 -0.54 0.23 0.00 0.00 176.35 176.33 2kxy s LYS 72 N -0.25 0.62 -0.05 1.70 3.01 -1.26 -4.85 119.74 118.66 2kxy s LYS 72 Ca 0.06 -0.48 -0.04 0.00 -1.01 0.00 0.00 55.97 54.50 2kxy s LYS 72 Cb -0.12 -0.55 0.02 0.00 -1.01 0.00 0.00 37.83 36.17 2kxy s LYS 72 CO 0.02 0.14 0.13 0.00 0.51 0.00 0.00 175.35 176.15 2kxy s ALA 73 N -0.62 -0.31 -0.22 5.17 0.00 -1.26 -5.12 121.76 119.40 2kxy s ALA 73 Ca -0.01 0.44 -0.24 0.00 0.00 0.00 0.00 51.96 52.15 2kxy s ALA 73 Cb -0.06 -0.27 -0.01 0.00 0.00 0.00 0.00 23.12 22.78 2kxy s ALA 73 CO 0.00 -0.08 0.79 -1.21 0.00 0.00 0.00 175.76 175.26 2kxy s GLU 74 N 0.32 4.21 0.00 0.00 2.02 -1.26 -3.73 118.70 120.26 2kxy s GLU 74 Ca -0.02 0.88 0.00 0.00 0.02 0.00 0.00 54.97 55.85 2kxy s GLU 74 Cb -0.03 -3.62 0.00 0.00 0.10 0.00 0.00 34.13 30.58 2kxy s GLU 74 CO -0.01 -0.43 0.00 0.41 0.02 0.00 0.00 175.26 175.25 2kxy n GLY 75 N 3.73 1.49 3.22 -1.39 0.00 -1.26 -5.07 105.19 105.91 2kxy n GLY 75 Ca 0.04 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.93 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 -2.23 0.87 -0.22 1.61 -7.23 -1.24 -4.61 120.40 107.35 2kxy s VAL 76 Ca 0.00 -2.00 -0.04 0.00 -1.81 0.00 0.00 61.98 58.13 2kxy s VAL 76 Cb 0.00 -1.89 -0.01 0.00 0.56 0.00 0.00 36.38 35.04 2kxy s VAL 76 CO 0.00 -0.70 -0.02 -0.89 -0.31 0.00 0.00 175.10 173.18 2kxy s THR 77 N -3.52 3.56 -0.11 5.32 2.01 0.71 -4.61 115.64 119.01 2kxy s THR 77 Ca 0.17 -0.43 -0.01 0.00 0.31 0.00 0.00 61.69 61.73 2kxy s THR 77 Cb 0.05 -2.63 -0.03 0.00 0.01 0.00 0.00 72.50 69.90 2kxy s THR 77 CO 0.00 0.41 -0.05 0.54 -0.69 0.00 0.00 174.62 174.83 2kxy s VAL 78 N 1.44 3.84 -0.16 3.82 0.11 -1.26 -0.70 120.40 127.50 2kxy s VAL 78 Ca 0.05 -0.40 -0.26 0.00 -2.93 0.00 0.00 61.98 58.44 2kxy s VAL 78 Cb -0.14 -2.63 0.07 0.00 -1.53 0.00 0.00 36.38 32.15 2kxy s VAL 78 CO -0.02 0.55 0.66 0.00 -3.33 0.00 0.00 175.10 172.97 2kxy s GLN 79 N -0.29 0.89 0.14 1.54 -2.07 -1.17 -4.39 119.66 114.31 2kxy s GLN 79 Ca 0.05 0.60 0.20 0.00 -1.82 0.00 0.00 55.36 54.39 2kxy s GLN 79 Cb -0.13 0.43 0.83 0.00 -1.09 0.00 0.00 33.01 33.05 2kxy s GLN 79 CO 0.02 -0.20 1.61 -0.35 -1.32 0.00 0.00 175.29 175.06 2kxy n PRO 80 N 1.90 0.11 -0.44 9.60 -0.04 -1.26 -4.09 135.00 140.78 2kxy n PRO 80 Ca -0.16 0.33 0.00 0.00 -0.04 0.00 0.00 63.50 63.63 2kxy n PRO 80 Cb 0.56 -1.70 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 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 -1.91 0.00 -4.87 3.54 3.41 -1.26 -4.91 113.62 107.62 2kxy n SER 81 Ca 0.03 0.00 -0.37 0.00 -0.26 0.00 0.00 58.87 58.27 2kxy n SER 81 Cb 0.21 -1.40 -0.06 0.00 -0.26 0.00 0.00 64.21 62.71 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 -1.93 5.42 -0.07 6.66 -4.23 -1.26 -2.12 115.64 118.11 2kxy s THR 82 Ca 0.00 0.33 -0.13 0.00 -1.18 0.00 0.00 61.69 60.71 2kxy s THR 82 Cb 0.00 -3.46 0.03 0.00 1.34 0.00 0.00 72.50 70.41 2kxy s THR 82 CO 0.00 0.61 0.33 0.68 -0.54 0.00 0.00 174.62 175.70 2kxy s VAL 83 N -1.04 0.03 -0.11 2.29 -7.23 -1.23 -5.03 120.40 108.07 2kxy s VAL 83 Ca 0.17 -0.22 -0.15 0.00 -1.81 0.00 0.00 61.98 59.97 2kxy s VAL 83 Cb -0.13 -0.54 -0.05 0.00 0.56 0.00 0.00 36.38 36.22 2kxy s VAL 83 CO 0.06 -0.12 0.36 -0.54 -0.31 0.00 0.00 175.10 174.55 2kxy s LYS 84 N -0.52 4.17 -0.08 4.82 1.02 -1.26 -3.05 119.74 124.84 2kxy s LYS 84 Ca -0.06 0.25 0.02 0.00 0.02 0.00 0.00 55.97 56.20 2kxy s LYS 84 Cb -0.04 -3.37 0.01 0.00 -0.52 0.00 0.00 37.83 33.91 2kxy s LYS 84 CO 0.02 0.34 -0.15 0.08 -0.92 0.00 0.00 175.35 174.72 2kxy s VAL 85 N 0.12 1.38 -0.20 3.17 1.01 -1.24 -3.99 120.40 120.65 2kxy s VAL 85 Ca 0.20 -0.61 -0.04 0.00 0.00 0.00 0.00 61.98 61.53 2kxy s VAL 85 Cb -0.14 -1.25 -0.02 0.00 0.00 0.00 0.00 36.38 34.97 2kxy s VAL 85 CO 0.08 0.41 -0.03 0.20 0.00 0.00 0.00 175.10 175.76 2kxy s ASN 86 N 0.72 4.55 -0.25 3.32 0.01 -1.14 -2.97 114.94 119.18 2kxy s ASN 86 Ca -0.13 -0.28 -0.08 0.00 -0.71 0.00 0.00 52.86 51.66 2kxy s ASN 86 Cb -0.16 -1.77 -0.03 0.00 0.41 0.00 0.00 41.25 39.70 2kxy s ASN 86 CO 0.03 0.04 0.08 -0.76 -1.51 0.00 0.00 177.10 174.98 2kxy s LEU 87 N 1.12 3.49 -0.21 0.60 1.43 -0.23 -2.42 118.68 122.46 2kxy s LEU 87 Ca 0.02 -0.18 -0.08 0.00 -1.03 0.00 0.00 54.13 52.86 2kxy s LEU 87 Cb -0.15 -1.94 -0.04 0.00 0.03 0.00 0.00 46.19 44.10 2kxy s LEU 87 CO 0.00 -0.02 0.07 -0.54 0.23 0.00 0.00 176.35 176.09 2kxy s LYS 88 N 1.56 3.89 -0.15 1.70 -0.14 -0.84 -2.46 119.74 123.29 2kxy s LYS 88 Ca 0.06 -0.38 -0.06 0.00 -1.36 0.00 0.00 55.97 54.23 2kxy s LYS 88 Cb -0.15 -3.28 -0.04 0.00 -1.68 0.00 0.00 37.83 32.68 2kxy s LYS 88 CO 0.04 0.11 0.06 0.08 -0.76 0.00 0.00 175.35 174.89 2kxy s VAL 89 N 0.81 4.81 -0.23 3.17 1.01 -1.26 -2.40 120.40 126.32 2kxy s VAL 89 Ca 0.04 -0.04 -0.14 0.00 0.00 0.00 0.00 61.98 61.84 2kxy s VAL 89 Cb -0.13 -3.12 -0.04 0.00 0.00 0.00 0.00 36.38 33.08 2kxy s VAL 89 CO 0.02 0.52 0.31 0.42 0.00 0.00 0.00 175.10 176.37 2kxy s THR 90 N -0.14 5.25 -0.17 3.92 -4.23 -1.02 -4.81 115.64 114.43 2kxy s THR 90 Ca 0.07 0.49 -0.16 0.00 -1.18 0.00 0.00 61.69 60.91 2kxy s THR 90 Cb -0.12 -3.64 -0.04 0.00 1.34 0.00 0.00 72.50 70.04 2kxy s THR 90 CO 0.01 0.26 0.41 -1.10 -0.54 0.00 0.00 174.62 173.66 2kxy s GLN 91 N 1.38 4.25 -0.06 3.99 -1.52 -1.26 -2.69 119.66 123.75 2kxy s GLN 91 Ca 0.14 0.27 -0.05 0.00 -1.95 0.00 0.00 55.36 53.77 2kxy s GLN 91 Cb -0.15 -3.48 0.02 0.00 -0.22 0.00 0.00 33.01 29.18 2kxy s GLN 91 CO 0.07 0.08 0.16 0.21 -0.25 0.00 0.00 175.29 175.56 2kxy s LYS 92 N 0.93 0.17 0.12 2.91 2.20 -1.24 -4.90 119.74 119.93 2kxy s LYS 92 Ca 0.21 0.28 -0.26 0.00 -0.36 0.00 0.00 55.97 55.84 2kxy s LYS 92 Cb -0.14 0.02 0.08 0.00 -1.51 0.00 0.00 37.83 36.27 2kxy s LYS 92 CO 0.08 -0.06 1.01 -0.48 -0.36 0.00 0.00 175.35 175.54 2kxy s LEU 93 N 0.41 -0.16 -0.12 5.43 2.34 -1.26 -4.66 118.68 120.64 2kxy s LEU 93 Ca -0.03 -0.34 -0.33 0.00 0.06 0.00 0.00 54.13 53.50 2kxy s LEU 93 Cb -0.04 2.02 0.13 0.00 -0.56 0.00 0.00 46.19 47.74 2kxy s LEU 93 CO -0.02 -0.79 1.09 -1.83 -1.06 0.00 0.00 176.35 173.74 2kxy s GLU 94 N -3.13 0.50 0.43 1.48 -1.05 -1.26 -5.16 118.70 110.51 2kxy s GLU 94 Ca 0.12 -0.16 0.00 0.00 -0.15 0.00 0.00 54.97 54.78 2kxy s GLU 94 Cb -0.00 0.23 0.00 0.00 -0.44 0.00 0.00 34.13 33.92 2kxy s GLU 94 CO 0.01 -0.21 0.00 0.72 0.95 0.00 0.00 175.26 176.72 2kxy n HIS 95 N -0.09 -2.80 -3.05 4.83 8.25 -1.26 -4.94 115.22 116.16 2kxy n HIS 95 Ca -0.03 0.94 -0.13 0.00 -0.26 0.00 0.00 57.72 58.24 2kxy n HIS 95 Cb 0.59 -1.71 0.01 0.00 1.12 0.00 0.00 29.99 30.01 2kxy n HIS 95 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2kxy n HIS 96 N -2.61 -2.84 -2.81 4.41 -0.00 -1.26 -5.02 115.22 105.09 2kxy n HIS 96 Ca 0.01 1.19 -0.02 0.00 -0.00 0.00 0.00 57.72 58.90 2kxy n HIS 96 Cb 0.35 -2.97 0.01 0.00 -0.00 0.00 0.00 29.99 27.38 2kxy n HIS 96 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2kxy s HIS 97 N -1.83 -1.02 0.43 1.57 5.04 -1.26 -5.15 115.29 113.07 2kxy s HIS 97 Ca 0.19 -0.18 -0.24 0.00 -1.54 0.00 0.00 55.06 53.29 2kxy s HIS 97 Cb -0.04 0.20 -0.08 0.00 0.04 0.00 0.00 32.58 32.70 2kxy s HIS 97 CO 0.68 -0.77 1.20 -1.01 -2.34 0.00 0.00 174.74 172.50 2kxy s HIS 98 N 1.25 2.90 0.34 3.88 3.76 -1.26 -4.96 115.29 121.19 2kxy s HIS 98 Ca 0.23 1.51 -0.29 0.00 -0.15 0.00 0.00 55.06 56.36 2kxy s HIS 98 Cb 0.04 -3.46 -0.11 0.00 1.11 0.00 0.00 32.58 30.16 2kxy s HIS 98 CO -0.09 -1.62 1.43 -3.38 -0.85 0.00 0.00 174.74 170.23 2kxy s HIS 99 N -1.43 2.81 0.00 1.40 -3.43 -1.26 -5.31 115.29 108.08 2kxy s HIS 99 Ca 0.60 1.20 0.00 0.00 -0.80 0.00 0.00 55.06 56.06 2kxy s HIS 99 Cb -0.32 -3.89 0.00 0.00 -1.43 0.00 0.00 32.58 26.95 2kxy s HIS 99 CO 0.39 -2.62 0.00 0.72 -2.00 0.00 0.00 174.74 171.23