#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kxy n ILE 2 N 0.00-10.30 -0.30 -0.18 2.08 -1.26 -4.87 119.36 104.53 2kxy n ILE 2 Ca 0.00 1.96 -0.05 0.00 0.56 0.00 0.00 62.75 65.22 2kxy n ILE 2 Cb 0.00 -5.90 0.07 0.00 -0.75 0.00 0.00 39.64 33.06 2kxy n ILE 2 CO 0.00 0.00 0.00 -1.28 0.56 0.00 0.00 176.55 175.83 2kxy h SER 3 N 3.84 0.98 -4.05 4.38 0.87 -2.12 -3.43 113.55 114.03 2kxy h SER 3 Ca -0.26 -0.08 -0.52 0.00 -1.23 0.00 0.00 61.79 59.69 2kxy h SER 3 Cb 0.69 -0.25 0.10 0.00 -0.44 0.00 0.00 62.40 62.49 2kxy h SER 3 CO 0.04 0.77 0.51 -0.76 -0.53 0.00 0.00 176.83 176.86 2kxy s LEU 4 N -9.99 3.86 -0.23 2.23 1.02 -1.26 -4.96 118.68 109.35 2kxy s LEU 4 Ca -0.13 2.44 0.15 0.00 0.02 0.00 0.00 54.13 56.61 2kxy s LEU 4 Cb 0.16 -4.37 0.46 0.00 0.02 0.00 0.00 46.19 42.46 2kxy s LEU 4 CO 0.80 -1.29 1.17 0.54 0.02 0.00 0.00 176.35 177.59 2kxy n ARG 5 N -0.98 2.19 -4.22 1.70 1.74 -1.26 -5.04 116.66 110.79 2kxy n ARG 5 Ca 0.10 -3.52 -0.19 0.00 -0.77 0.00 0.00 57.85 53.47 2kxy n ARG 5 Cb 0.48 -1.64 -0.16 0.00 -1.02 0.00 0.00 32.46 30.12 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 -3.10 0.82 -0.05 5.56 1.02 -1.26 -5.05 119.74 117.68 2kxy s LYS 6 Ca 0.39 -0.16 -0.29 0.00 0.02 0.00 0.00 55.97 55.93 2kxy s LYS 6 Cb 0.37 -0.80 0.09 0.00 -0.52 0.00 0.00 37.83 36.98 2kxy s LYS 6 CO -0.03 -0.02 0.79 -1.17 -0.92 0.00 0.00 175.35 174.01 2kxy s LEU 7 N 0.63 -0.52 -0.01 3.17 2.96 -1.26 -5.13 118.68 118.52 2kxy s LEU 7 Ca -0.09 0.43 -0.08 0.00 -0.22 0.00 0.00 54.13 54.18 2kxy s LEU 7 Cb -0.12 2.27 0.01 0.00 0.50 0.00 0.00 46.19 48.85 2kxy s LEU 7 CO 0.00 -0.58 0.16 -0.94 -1.32 0.00 0.00 176.35 173.67 2kxy s SER 8 N -1.55 -0.02 0.17 3.68 1.04 -1.26 -4.10 113.70 111.65 2kxy s SER 8 Ca -0.04 -0.09 -0.06 0.00 0.48 0.00 0.00 55.95 56.23 2kxy s SER 8 Cb -0.00 0.24 -0.02 0.00 0.10 0.00 0.00 66.02 66.33 2kxy s SER 8 CO 0.02 -0.32 0.21 -0.54 0.98 0.00 0.00 173.24 173.58 2kxy s LYS 9 N -1.13 1.12 -0.08 4.02 -0.14 -1.06 -4.99 119.74 117.48 2kxy s LYS 9 Ca -0.12 -1.33 0.02 0.00 -1.36 0.00 0.00 55.97 53.18 2kxy s LYS 9 Cb -0.06 0.33 -0.02 0.00 -1.68 0.00 0.00 37.83 36.39 2kxy s LYS 9 CO 0.02 -0.39 -0.12 0.45 -0.76 0.00 0.00 175.35 174.54 2kxy s SER 10 N -3.02 4.13 -0.31 2.83 0.15 -1.26 -1.71 113.70 114.50 2kxy s SER 10 Ca 0.23 -0.22 0.00 0.00 0.70 0.00 0.00 55.95 56.66 2kxy s SER 10 Cb 0.05 -1.20 0.10 0.00 -1.71 0.00 0.00 66.02 63.26 2kxy s SER 10 CO 0.03 0.28 0.08 0.68 1.20 0.00 0.00 173.24 175.51 2kxy s VAL 11 N -0.31 1.24 0.48 4.45 -7.23 -1.21 -5.03 120.40 112.79 2kxy s VAL 11 Ca 0.03 -1.62 -0.23 0.00 -1.81 0.00 0.00 61.98 58.34 2kxy s VAL 11 Cb -0.13 -1.92 -0.08 0.00 0.56 0.00 0.00 36.38 34.82 2kxy s VAL 11 CO 0.03 -0.64 1.23 -2.65 -0.31 0.00 0.00 175.10 172.76 2kxy n PRO 12 N 4.70 1.68 -3.25 4.82 -0.02 -1.26 -4.30 135.00 137.36 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 -0.06 0.00 -0.02 0.00 0.00 33.50 31.46 2kxy n PRO 12 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 2kxy s VAL 13 N -1.27 4.73 -0.21 -1.45 -7.23 -0.92 -3.02 120.40 111.02 2kxy s VAL 13 Ca 0.66 1.26 0.01 0.00 -1.81 0.00 0.00 61.98 62.10 2kxy s VAL 13 Cb -0.47 -3.92 0.03 0.00 0.56 0.00 0.00 36.38 32.58 2kxy s VAL 13 CO 0.54 0.54 -0.15 -0.54 -0.31 0.00 0.00 175.10 175.18 2kxy s LYS 14 N -1.03 2.76 -0.02 4.82 1.02 0.18 -4.95 119.74 122.51 2kxy s LYS 14 Ca 0.30 -1.00 -0.19 0.00 0.02 0.00 0.00 55.97 55.10 2kxy s LYS 14 Cb -0.20 -2.73 -0.05 0.00 -0.52 0.00 0.00 37.83 34.33 2kxy s LYS 14 CO 0.19 -0.34 0.55 -0.51 -0.92 0.00 0.00 175.35 174.32 2kxy s LEU 15 N 1.24 4.41 -0.19 3.17 1.02 -1.26 -0.85 118.68 126.21 2kxy s LEU 15 Ca 0.00 1.08 0.01 0.00 0.02 0.00 0.00 54.13 55.25 2kxy s LEU 15 Cb -0.16 -2.84 0.03 0.00 0.02 0.00 0.00 46.19 43.25 2kxy s LEU 15 CO -0.09 0.13 -0.14 -0.70 0.02 0.00 0.00 176.35 175.56 2kxy s GLU 16 N -0.23 2.39 0.07 1.70 2.56 -1.21 -4.94 118.70 119.03 2kxy s GLU 16 Ca 0.29 -0.85 -0.31 0.00 0.00 0.00 0.00 54.97 54.10 2kxy s GLU 16 Cb -0.18 -2.46 -0.08 0.00 2.00 0.00 0.00 34.13 33.42 2kxy s GLU 16 CO 0.16 -0.34 1.56 -0.51 -0.56 0.00 0.00 175.26 175.56 2kxy s LEU 17 N 1.34 4.35 -0.05 2.70 1.43 -1.26 -3.36 118.68 123.84 2kxy s LEU 17 Ca 0.01 2.39 0.04 0.00 -1.03 0.00 0.00 54.13 55.53 2kxy s LEU 17 Cb -0.15 -3.57 0.00 0.00 0.03 0.00 0.00 46.19 42.50 2kxy s LEU 17 CO -0.10 -0.82 -0.15 -0.89 0.23 0.00 0.00 176.35 174.63 2kxy s THR 18 N 2.28 1.28 0.00 5.49 2.01 -1.10 -4.98 115.64 120.62 2kxy s THR 18 Ca 0.70 -0.62 0.00 0.00 0.31 0.00 0.00 61.69 62.08 2kxy s THR 18 Cb -0.38 -1.12 0.00 0.00 0.01 0.00 0.00 72.50 71.01 2kxy s THR 18 CO 0.30 0.38 0.00 0.61 -0.69 0.00 0.00 174.62 175.22 2kxy n GLY 19 N 3.34 2.54 3.75 4.40 0.00 -1.26 -2.60 105.19 115.36 2kxy n GLY 19 Ca -0.19 -2.03 -0.40 0.00 0.00 0.00 0.00 46.02 43.40 2kxy n GLY 19 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2kxy s ASP 20 N 0.00 7.52 0.31 1.61 1.01 -1.26 -4.86 116.67 121.00 2kxy s ASP 20 Ca 0.00 1.80 -0.29 0.00 0.71 0.00 0.00 52.55 54.77 2kxy s ASP 20 Cb 0.00 -2.57 -0.10 0.00 1.01 0.00 0.00 42.92 41.26 2kxy s ASP 20 CO 0.00 0.10 1.28 -0.54 0.21 0.00 0.00 175.17 176.22 2kxy s LYS 21 N -0.78 4.40 0.46 8.23 1.02 -1.26 -4.22 119.74 127.59 2kxy s LYS 21 Ca 0.41 2.14 -0.24 0.00 0.02 0.00 0.00 55.97 58.30 2kxy s LYS 21 Cb -0.24 -3.10 -0.07 0.00 -0.52 0.00 0.00 37.83 33.89 2kxy s LYS 21 CO 0.29 -0.13 1.32 0.00 -0.92 0.00 0.00 175.35 175.91 2kxy s ALA 22 N -1.03 3.11 0.24 5.17 0.00 -1.26 -4.91 121.76 123.09 2kxy s ALA 22 Ca 0.49 1.26 0.26 0.00 0.00 0.00 0.00 51.96 53.97 2kxy s ALA 22 Cb -0.38 -3.51 1.14 0.00 0.00 0.00 0.00 23.12 20.37 2kxy s ALA 22 CO 0.50 -1.01 1.93 0.66 0.00 0.00 0.00 175.76 177.84 2kxy h SER 23 N 2.23 0.00 -0.14 0.00 4.64 -1.99 -2.46 113.55 115.82 2kxy h SER 23 Ca -0.50 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.82 2kxy h SER 23 Cb 1.26 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.35 2kxy h SER 23 CO 0.61 0.18 0.00 -0.46 -0.87 0.00 0.00 176.83 176.29 2kxy n ASN 24 N -3.47 1.89 -4.21 4.97 6.94 -1.26 -4.82 115.26 115.31 2kxy n ASN 24 Ca -0.01 -1.70 -0.33 0.00 -0.02 0.00 0.00 54.58 52.53 2kxy n ASN 24 Cb 0.35 -0.08 -0.16 0.00 -2.36 0.00 0.00 39.78 37.53 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 -1.83 2.24 0.03 3.53 1.01 -0.93 -2.84 120.40 121.61 2kxy s VAL 25 Ca 0.34 -0.93 -0.18 0.00 0.00 0.00 0.00 61.98 61.22 2kxy s VAL 25 Cb 0.19 -1.90 -0.22 0.00 0.00 0.00 0.00 36.38 34.45 2kxy s VAL 25 CO 0.29 0.54 1.16 -1.28 0.00 0.00 0.00 175.10 175.81 2kxy h SER 26 N 7.19 0.62 -4.89 3.32 0.87 -1.70 -3.42 113.55 115.54 2kxy h SER 26 Ca -0.30 -0.72 0.07 0.00 -1.23 0.00 0.00 61.79 59.61 2kxy h SER 26 Cb 1.20 -0.19 -0.12 0.00 -0.44 0.00 0.00 62.40 62.85 2kxy h SER 26 CO 0.54 1.25 0.37 -0.55 -0.53 0.00 0.00 176.83 177.92 2kxy s SER 27 N -6.81 -0.41 0.04 6.23 0.15 -1.26 -5.08 113.70 106.57 2kxy s SER 27 Ca -0.12 -0.10 0.05 0.00 0.70 0.00 0.00 55.95 56.47 2kxy s SER 27 Cb 0.05 0.50 -0.02 0.00 -1.71 0.00 0.00 66.02 64.84 2kxy s SER 27 CO 0.84 -0.84 -0.14 -0.63 1.20 0.00 0.00 173.24 173.67 2kxy s ILE 28 N -3.43 1.08 0.16 6.45 1.01 -1.26 -2.39 121.20 122.82 2kxy s ILE 28 Ca 0.05 -1.01 0.03 0.00 0.00 0.00 0.00 60.65 59.72 2kxy s ILE 28 Cb -0.01 -0.99 -0.05 0.00 0.01 0.00 0.00 42.46 41.42 2kxy s ILE 28 CO -0.08 -0.02 -0.06 -0.55 0.00 0.00 0.00 174.94 174.23 2kxy s SER 29 N -1.18 1.62 0.04 3.58 0.15 -1.06 -5.03 113.70 111.82 2kxy s SER 29 Ca 0.01 -1.08 -0.09 0.00 0.70 0.00 0.00 55.95 55.49 2kxy s SER 29 Cb -0.08 0.03 0.00 0.00 -1.71 0.00 0.00 66.02 64.26 2kxy s SER 29 CO 0.01 -0.42 0.18 -0.72 1.20 0.00 0.00 173.24 173.49 2kxy s TYR 30 N -3.44 0.08 0.23 3.44 -0.85 -1.26 -2.10 117.35 113.45 2kxy s TYR 30 Ca 0.20 -0.30 -0.05 0.00 -0.52 0.00 0.00 57.07 56.39 2kxy s TYR 30 Cb 0.04 -0.05 -0.02 0.00 0.38 0.00 0.00 41.96 42.31 2kxy s TYR 30 CO 0.02 -0.42 0.28 -1.12 -1.52 0.00 0.00 175.55 172.79 2kxy s SER 31 N -2.07 0.17 -0.02 -0.18 0.01 -1.13 -5.02 113.70 105.46 2kxy s SER 31 Ca -0.05 -1.25 -0.10 0.00 1.31 0.00 0.00 55.95 55.86 2kxy s SER 31 Cb -0.01 0.48 0.01 0.00 0.21 0.00 0.00 66.02 66.71 2kxy s SER 31 CO -0.04 -0.98 0.22 0.72 0.41 0.00 0.00 173.24 173.56 2kxy s PHE 32 N -4.01 -0.10 0.18 2.43 -0.12 -1.26 -3.40 117.98 111.69 2kxy s PHE 32 Ca 0.33 0.17 0.02 0.00 -0.05 0.00 0.00 56.93 57.40 2kxy s PHE 32 Cb 0.04 0.03 0.06 0.00 -0.63 0.00 0.00 43.02 42.52 2kxy s PHE 32 CO 0.12 -0.28 1.43 -0.44 -0.05 0.00 0.00 175.22 175.99 2kxy h ASP 33 N 4.48 0.32 0.00 1.98 3.32 -2.00 -3.42 116.42 121.09 2kxy h ASP 33 Ca -0.29 -0.23 0.00 0.00 0.02 0.00 0.00 57.03 56.53 2kxy h ASP 33 Cb 1.19 -0.10 0.00 0.00 0.22 0.00 0.00 39.33 40.64 2kxy h ASP 33 CO 0.39 0.98 -0.32 0.54 -1.72 0.00 0.00 179.24 179.11 2kxy n ARG 34 N -3.75 0.00 -1.53 3.56 1.74 -1.26 -5.03 116.66 110.40 2kxy n ARG 34 Ca -0.04 0.00 -0.18 0.00 -0.77 0.00 0.00 57.85 56.86 2kxy n ARG 34 Cb 0.74 -0.17 -0.08 0.00 -1.02 0.00 0.00 32.46 31.93 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 1.98 1.75 2.93 -0.13 0.00 -1.26 -4.95 105.19 105.52 2kxy n GLY 35 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.61 -0.09 0.15 1.61 3.76 -1.26 -2.17 115.29 114.69 2kxy s HIS 36 Ca 0.00 0.25 0.03 0.00 -0.15 0.00 0.00 55.06 55.19 2kxy s HIS 36 Cb 0.00 -0.01 -0.05 0.00 1.11 0.00 0.00 32.58 33.63 2kxy s HIS 36 CO 0.00 -0.07 -0.05 0.54 -0.85 0.00 0.00 174.74 174.31 2kxy s VAL 37 N 0.32 0.91 -0.15 -0.90 0.11 -1.26 -5.04 120.40 114.39 2kxy s VAL 37 Ca -0.02 -2.01 -0.07 0.00 -2.93 0.00 0.00 61.98 56.95 2kxy s VAL 37 Cb -0.03 -1.94 -0.04 0.00 -1.53 0.00 0.00 36.38 32.83 2kxy s VAL 37 CO -0.01 -0.65 0.11 -0.89 -3.33 0.00 0.00 175.10 170.32 2kxy s THR 38 N -3.50 5.20 0.12 5.04 2.01 -1.25 -3.30 115.64 119.97 2kxy s THR 38 Ca 0.19 0.10 0.11 0.00 0.31 0.00 0.00 61.69 62.40 2kxy s THR 38 Cb 0.05 -3.31 -0.04 0.00 0.01 0.00 0.00 72.50 69.21 2kxy s THR 38 CO 0.01 0.53 -0.27 0.27 -0.69 0.00 0.00 174.62 174.48 2kxy s ILE 39 N -0.32 2.25 -0.03 1.82 -4.36 -0.70 -2.80 121.20 117.07 2kxy s ILE 39 Ca 0.10 -1.74 0.02 0.00 -0.26 0.00 0.00 60.65 58.78 2kxy s ILE 39 Cb -0.12 -1.99 0.01 0.00 1.25 0.00 0.00 42.46 41.61 2kxy s ILE 39 CO 0.01 0.11 -0.08 -0.69 0.24 0.00 0.00 174.94 174.53 2kxy s VAL 40 N -1.05 0.72 -3.36 8.37 1.01 -0.82 -2.56 120.40 122.72 2kxy s VAL 40 Ca 0.14 -0.31 0.00 0.00 0.00 0.00 0.00 61.98 61.81 2kxy s VAL 40 Cb -0.10 -0.66 0.00 0.00 0.00 0.00 0.00 36.38 35.62 2kxy s VAL 40 CO 0.06 0.23 0.00 0.61 0.00 0.00 0.00 175.10 176.00 2kxy n GLY 41 N 3.40 -0.54 3.79 4.51 0.00 -1.26 0.25 105.19 115.34 2kxy n GLY 41 Ca -0.19 -0.95 -0.34 0.00 0.00 0.00 0.00 46.02 44.54 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 5.93 0.32 1.61 0.01 -1.26 -4.70 113.70 111.61 2kxy s SER 42 Ca 0.00 1.97 0.04 0.00 1.31 0.00 0.00 55.95 59.26 2kxy s SER 42 Cb 0.00 -2.56 0.55 0.00 0.21 0.00 0.00 66.02 64.22 2kxy s SER 42 CO 0.00 -1.07 1.83 -0.61 0.41 0.00 0.00 173.24 173.80 2kxy h GLN 43 N 1.03 0.51 -0.60 12.44 5.75 -1.98 -2.79 115.11 129.46 2kxy h GLN 43 Ca -0.49 -0.13 -0.00 0.00 -0.15 0.00 0.00 58.65 57.88 2kxy h GLN 43 Cb 1.23 -0.06 -0.03 0.00 1.07 0.00 0.00 27.48 29.69 2kxy h GLN 43 CO 0.58 0.60 0.37 0.93 -2.65 0.00 0.00 178.83 178.66 2kxy h GLU 44 N 0.48 0.81 -0.70 1.69 5.08 -1.99 -0.57 114.58 119.38 2kxy h GLU 44 Ca 0.09 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.32 2kxy h GLU 44 Cb 0.43 -0.17 -0.03 0.00 0.50 0.00 0.00 28.75 29.48 2kxy h GLU 44 CO 0.02 0.57 0.16 0.00 -1.00 0.00 0.00 179.01 178.76 2kxy h ALA 45 N 1.19 0.93 -0.65 3.43 0.00 -1.87 -2.59 119.26 119.71 2kxy h ALA 45 Ca 0.22 -0.26 -0.07 0.00 0.00 0.00 0.00 54.91 54.80 2kxy h ALA 45 Cb -0.04 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.45 2kxy h ALA 45 CO -0.04 0.66 0.12 0.52 0.00 0.00 0.00 179.25 180.51 2kxy h MET 46 N 1.07 1.06 0.00 0.00 2.86 -1.20 -2.26 114.93 116.46 2kxy h MET 46 Ca 0.22 -0.28 -0.02 0.00 -2.06 0.00 0.00 59.70 57.56 2kxy h MET 46 Cb 0.39 -0.13 -0.00 0.00 0.06 0.00 0.00 31.60 31.92 2kxy h MET 46 CO 0.00 0.97 -0.10 -0.44 1.06 0.00 0.00 176.91 178.40 2kxy h ASP 47 N 0.98 0.00 0.61 1.22 3.32 -0.89 -2.42 116.42 119.24 2kxy h ASP 47 Ca 0.20 0.00 -0.28 0.00 0.02 0.00 0.00 57.03 56.97 2kxy h ASP 47 Cb 0.41 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.97 2kxy h ASP 47 CO 0.01 0.10 -1.28 0.50 -1.72 0.00 0.00 179.24 176.85 2kxy h LYS 48 N 0.00 0.26 -5.41 3.56 3.64 -1.05 -3.43 116.57 114.15 2kxy h LYS 48 Ca -0.00 -0.45 -0.63 0.00 -1.27 0.00 0.00 60.65 58.30 2kxy h LYS 48 Cb 0.36 0.17 -0.13 0.00 -0.41 0.00 0.00 32.23 32.21 2kxy h LYS 48 CO 0.01 1.20 0.07 0.42 -2.27 0.00 0.00 179.45 178.89 2kxy s ILE 49 N -2.65 4.96 -0.11 2.00 1.01 -0.90 -4.90 121.20 120.61 2kxy s ILE 49 Ca -0.05 0.65 0.20 0.00 0.00 0.00 0.00 60.65 61.45 2kxy s ILE 49 Cb 0.07 -3.99 -0.28 0.00 0.01 0.00 0.00 42.46 38.27 2kxy s ILE 49 CO 0.88 -0.18 0.34 0.47 0.00 0.00 0.00 174.94 176.46 2kxy n ASP 50 N 5.85 0.08 -3.59 3.58 8.00 -1.26 -4.86 116.55 124.34 2kxy n ASP 50 Ca -0.02 0.03 -0.04 0.00 0.71 0.00 0.00 54.79 55.47 2kxy n ASP 50 Cb 0.49 1.42 -0.02 0.00 -0.02 0.00 0.00 41.12 42.99 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 -5.03 -0.18 -0.24 -2.24 1.04 -1.26 -4.70 113.70 101.08 2kxy s SER 51 Ca -0.08 -0.07 -0.07 0.00 0.48 0.00 0.00 55.95 56.22 2kxy s SER 51 Cb 0.10 0.24 -0.02 0.00 0.10 0.00 0.00 66.02 66.44 2kxy s SER 51 CO 0.87 -0.41 0.04 -0.63 0.98 0.00 0.00 173.24 174.09 2kxy s ILE 52 N -2.69 4.12 -0.05 -1.02 -1.09 -1.17 -5.00 121.20 114.31 2kxy s ILE 52 Ca 0.09 -0.24 -0.25 0.00 -2.23 0.00 0.00 60.65 58.03 2kxy s ILE 52 Cb 0.00 -2.92 -0.03 0.00 -1.58 0.00 0.00 42.46 37.93 2kxy s ILE 52 CO -0.05 0.36 0.77 -0.89 -1.23 0.00 0.00 174.94 173.90 2kxy s THR 53 N 1.53 5.00 -0.48 2.92 2.01 -1.26 -0.65 115.64 124.72 2kxy s THR 53 Ca 0.06 1.59 0.03 0.00 0.31 0.00 0.00 61.69 63.68 2kxy s THR 53 Cb -0.15 -4.11 0.13 0.00 0.01 0.00 0.00 72.50 68.38 2kxy s THR 53 CO 0.02 0.23 0.24 -0.69 -0.69 0.00 0.00 174.62 173.73 2kxy s VAL 54 N 0.86 2.10 0.36 3.82 1.01 -0.03 -4.93 120.40 123.59 2kxy s VAL 54 Ca 0.41 -2.94 -0.24 0.00 0.00 0.00 0.00 61.98 59.20 2kxy s VAL 54 Cb -0.18 -2.47 -0.10 0.00 0.00 0.00 0.00 36.38 33.63 2kxy s VAL 54 CO 0.20 -0.82 0.96 -2.16 0.00 0.00 0.00 175.10 173.29 2kxy s PRO 55 N 0.05 4.42 -0.01 2.72 0.04 -1.26 -3.31 135.00 137.66 2kxy s PRO 55 Ca 0.17 1.30 0.00 0.00 0.04 0.00 0.00 61.00 62.51 2kxy s PRO 55 Cb -0.25 -2.59 0.01 0.00 0.04 0.00 0.00 34.50 31.71 2kxy s PRO 55 CO -0.01 0.13 0.00 0.54 0.04 0.00 0.00 177.00 177.70 2kxy s VAL 56 N -1.78 0.03 -0.10 -0.36 0.11 -1.21 -4.96 120.40 112.12 2kxy s VAL 56 Ca 0.55 0.03 -0.30 0.00 -2.93 0.00 0.00 61.98 59.33 2kxy s VAL 56 Cb -0.16 -0.06 -0.02 0.00 -1.53 0.00 0.00 36.38 34.61 2kxy s VAL 56 CO 0.21 0.03 1.04 -1.81 -3.33 0.00 0.00 175.10 171.25 2kxy s ASP 57 N 0.26 7.21 0.00 3.54 1.01 -1.26 -2.72 116.67 124.71 2kxy s ASP 57 Ca -0.02 1.58 0.18 0.00 0.71 0.00 0.00 52.55 55.00 2kxy s ASP 57 Cb -0.04 -2.56 -0.19 0.00 1.01 0.00 0.00 42.92 41.15 2kxy s ASP 57 CO -0.01 -0.48 0.77 2.30 0.21 0.00 0.00 175.17 177.96 2kxy n ILE 58 N 4.58 0.00 -0.32 0.77 -5.35 -1.07 -4.44 119.36 113.52 2kxy n ILE 58 Ca 0.09 -0.08 -0.04 0.00 -0.27 0.00 0.00 62.75 62.45 2kxy n ILE 58 Cb 0.48 1.01 0.09 0.00 -1.74 0.00 0.00 39.64 39.48 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 0.05 1.11 0.33 7.28 0.02 -1.78 -1.90 113.55 118.66 2kxy h SER 59 Ca 0.00 -0.11 0.00 0.00 -0.84 0.00 0.00 61.79 60.84 2kxy h SER 59 Cb 0.43 -0.28 0.00 0.00 0.14 0.00 0.00 62.40 62.68 2kxy h SER 59 CO 0.00 0.90 -0.17 0.00 -1.14 0.00 0.00 176.83 176.43 2kxy n GLN 60 N -4.32 0.72 -3.18 3.45 6.02 -1.26 -4.77 117.38 114.04 2kxy n GLN 60 Ca 0.09 -0.32 -0.42 0.00 -0.01 0.00 0.00 57.00 56.34 2kxy n GLN 60 Cb 0.11 -1.49 -0.07 0.00 1.02 0.00 0.00 30.24 29.81 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 4.95 0.00 5.09 1.01 -0.72 -4.83 120.40 123.40 2kxy s VAL 61 Ca 0.27 0.39 0.00 0.00 0.00 0.00 0.00 61.98 62.64 2kxy s VAL 61 Cb 0.20 -4.04 0.00 0.00 0.00 0.00 0.00 36.38 32.54 2kxy s VAL 61 CO 0.50 -0.30 0.18 0.35 0.00 0.00 0.00 175.10 175.83 2kxy n THR 62 N 5.54 0.00 -3.91 3.92 -2.24 -1.26 -4.86 114.28 111.47 2kxy n THR 62 Ca -0.03 -0.19 -0.09 0.00 -2.27 0.00 0.00 64.05 61.47 2kxy n THR 62 Cb 0.49 1.62 -0.09 0.00 -2.10 0.00 0.00 70.33 70.25 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 -0.00 0.64 0.22 -0.78 2.02 -1.26 -4.98 118.70 114.56 2kxy s GLU 63 Ca 0.00 -0.77 -0.31 0.00 0.02 0.00 0.00 54.97 53.91 2kxy s GLU 63 Cb 0.00 0.26 -0.10 0.00 0.10 0.00 0.00 34.13 34.38 2kxy s GLU 63 CO 0.00 -0.17 1.53 0.34 0.02 0.00 0.00 175.26 176.98 2kxy s ASP 64 N -2.24 6.57 0.10 -0.19 2.15 -1.26 -4.70 116.67 117.09 2kxy s ASP 64 Ca -0.03 2.70 -0.10 0.00 0.43 0.00 0.00 52.55 55.55 2kxy s ASP 64 Cb 0.00 -2.61 0.04 0.00 -0.30 0.00 0.00 42.92 40.05 2kxy s ASP 64 CO -0.05 -0.80 0.50 1.07 -0.17 0.00 0.00 175.17 175.72 2kxy n THR 65 N 3.04 0.00 -3.72 1.71 5.66 -1.10 -5.02 114.28 114.84 2kxy n THR 65 Ca 0.10 -0.30 -0.14 0.00 -3.05 0.00 0.00 64.05 60.66 2kxy n THR 65 Cb 0.39 0.40 -0.09 0.00 -1.55 0.00 0.00 70.33 69.48 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 -2.19 -0.31 0.01 1.09 1.04 -1.26 -1.11 113.70 110.96 2kxy s SER 66 Ca 0.11 0.36 -0.00 0.00 0.48 0.00 0.00 55.95 56.90 2kxy s SER 66 Cb -0.02 0.48 -0.01 0.00 0.10 0.00 0.00 66.02 66.58 2kxy s SER 66 CO 0.03 -0.38 -0.01 -0.54 0.98 0.00 0.00 173.24 173.32 2kxy s LYS 67 N -0.89 0.13 0.01 4.02 1.02 -1.18 -5.02 119.74 117.83 2kxy s LYS 67 Ca -0.10 -0.23 -0.27 0.00 0.02 0.00 0.00 55.97 55.39 2kxy s LYS 67 Cb -0.04 0.05 -0.04 0.00 -0.52 0.00 0.00 37.83 37.27 2kxy s LYS 67 CO 0.04 -0.02 0.84 0.99 -0.92 0.00 0.00 175.35 176.28 2kxy s THR 68 N -0.57 4.82 -0.10 2.17 2.01 -1.26 -3.91 115.64 118.80 2kxy s THR 68 Ca -0.06 1.77 0.04 0.00 0.31 0.00 0.00 61.69 63.75 2kxy s THR 68 Cb -0.04 -4.19 0.00 0.00 0.01 0.00 0.00 72.50 68.29 2kxy s THR 68 CO -0.00 0.27 -0.23 -0.76 -0.69 0.00 0.00 174.62 173.21 2kxy s LEU 69 N 0.49 2.04 -0.08 4.42 1.43 -1.25 -5.06 118.68 120.68 2kxy s LEU 69 Ca 0.43 -0.54 -0.11 0.00 -1.03 0.00 0.00 54.13 52.88 2kxy s LEU 69 Cb -0.20 -1.35 -0.05 0.00 0.03 0.00 0.00 46.19 44.62 2kxy s LEU 69 CO 0.24 0.14 0.28 -1.83 0.23 0.00 0.00 176.35 175.41 2kxy s GLU 70 N 0.41 3.81 -0.09 1.70 -1.05 -1.26 -3.90 118.70 118.32 2kxy s GLU 70 Ca -0.18 0.13 -0.00 0.00 -0.15 0.00 0.00 54.97 54.77 2kxy s GLU 70 Cb -0.18 -3.26 -0.03 0.00 -0.44 0.00 0.00 34.13 30.23 2kxy s GLU 70 CO 0.08 0.62 -0.07 -0.51 0.95 0.00 0.00 175.26 176.33 2kxy s LEU 71 N -0.70 3.13 0.00 1.83 1.43 -0.72 -5.05 118.68 118.60 2kxy s LEU 71 Ca 0.19 -0.08 -0.02 0.00 -1.03 0.00 0.00 54.13 53.18 2kxy s LEU 71 Cb -0.14 -1.70 -0.01 0.00 0.03 0.00 0.00 46.19 44.38 2kxy s LEU 71 CO 0.07 0.30 0.03 -0.75 0.23 0.00 0.00 176.35 176.24 2kxy s LYS 72 N -0.45 0.29 -0.14 1.70 2.20 -1.26 -4.84 119.74 117.23 2kxy s LYS 72 Ca 0.07 -0.37 -0.11 0.00 -0.36 0.00 0.00 55.97 55.20 2kxy s LYS 72 Cb -0.12 0.11 0.04 0.00 -1.51 0.00 0.00 37.83 36.35 2kxy s LYS 72 CO 0.02 -0.05 0.36 0.00 -0.36 0.00 0.00 175.35 175.31 2kxy s ALA 73 N -1.03 -0.88 -0.36 3.13 0.00 -1.26 -5.10 121.76 116.25 2kxy s ALA 73 Ca -0.11 1.10 -0.24 0.00 0.00 0.00 0.00 51.96 52.71 2kxy s ALA 73 Cb -0.07 -0.65 0.01 0.00 0.00 0.00 0.00 23.12 22.41 2kxy s ALA 73 CO -0.00 -0.19 0.83 -1.21 0.00 0.00 0.00 175.76 175.19 2kxy s GLU 74 N 0.51 3.80 0.00 0.00 2.02 -1.26 -3.72 118.70 120.05 2kxy s GLU 74 Ca -0.03 0.42 0.00 0.00 0.02 0.00 0.00 54.97 55.38 2kxy s GLU 74 Cb -0.04 -3.80 0.00 0.00 0.10 0.00 0.00 34.13 30.39 2kxy s GLU 74 CO -0.03 -0.87 0.00 0.41 0.02 0.00 0.00 175.26 174.80 2kxy n GLY 75 N 4.45 1.84 3.20 -1.39 0.00 -1.26 -5.09 105.19 106.95 2kxy n GLY 75 Ca 0.04 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.94 2kxy n GLY 75 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2kxy s VAL 76 N -1.45 0.88 -0.38 1.61 -7.23 -1.24 -4.24 120.40 108.35 2kxy s VAL 76 Ca 0.00 -1.98 -0.12 0.00 -1.81 0.00 0.00 61.98 58.07 2kxy s VAL 76 Cb 0.00 -1.74 0.02 0.00 0.56 0.00 0.00 36.38 35.22 2kxy s VAL 76 CO 0.00 -0.82 0.23 -0.89 -0.31 0.00 0.00 175.10 173.31 2kxy s THR 77 N -3.48 4.84 -0.13 5.32 2.01 0.14 -4.61 115.64 119.73 2kxy s THR 77 Ca 0.13 -0.70 -0.18 0.00 0.31 0.00 0.00 61.69 61.25 2kxy s THR 77 Cb 0.04 -3.66 -0.04 0.00 0.01 0.00 0.00 72.50 68.85 2kxy s THR 77 CO -0.03 -0.21 0.47 -0.69 -0.69 0.00 0.00 174.62 173.48 2kxy s VAL 78 N 1.61 5.18 -0.19 3.82 1.01 -1.26 -1.95 120.40 128.62 2kxy s VAL 78 Ca 0.04 0.93 -0.22 0.00 0.00 0.00 0.00 61.98 62.73 2kxy s VAL 78 Cb -0.19 -3.81 0.06 0.00 0.00 0.00 0.00 36.38 32.44 2kxy s VAL 78 CO 0.08 0.31 0.60 0.00 0.00 0.00 0.00 175.10 176.08 2kxy s GLN 79 N 0.77 0.75 0.02 2.72 -2.07 -1.12 -4.29 119.66 116.43 2kxy s GLN 79 Ca 0.25 0.69 0.15 0.00 -1.82 0.00 0.00 55.36 54.63 2kxy s GLN 79 Cb -0.15 0.36 0.64 0.00 -1.09 0.00 0.00 33.01 32.77 2kxy s GLN 79 CO 0.10 -0.12 1.48 -0.35 -1.32 0.00 0.00 175.29 175.07 2kxy n PRO 80 N 2.41 0.01 -1.85 9.60 -0.04 -1.26 -3.76 135.00 140.10 2kxy n PRO 80 Ca -0.15 0.26 -0.21 0.00 -0.04 0.00 0.00 63.50 63.37 2kxy n PRO 80 Cb 0.56 -1.52 -0.06 0.00 -0.04 0.00 0.00 33.50 32.43 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 -1.54 -5.62 -4.04 3.54 3.41 -1.26 -4.94 113.62 103.17 2kxy n SER 81 Ca 0.03 0.34 -0.20 0.00 -0.26 0.00 0.00 58.87 58.79 2kxy n SER 81 Cb 0.17 -4.84 -0.15 0.00 -0.26 0.00 0.00 64.21 59.13 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 -2.85 0.83 0.00 6.66 -4.23 -1.26 -1.76 115.64 113.03 2kxy s THR 82 Ca 0.00 -0.44 -0.18 0.00 -1.18 0.00 0.00 61.69 59.89 2kxy s THR 82 Cb 0.00 -0.69 0.03 0.00 1.34 0.00 0.00 72.50 73.18 2kxy s THR 82 CO 0.00 0.24 0.40 0.68 -0.54 0.00 0.00 174.62 175.40 2kxy s VAL 83 N -0.21 0.05 -0.12 2.29 -7.23 -1.25 -5.07 120.40 108.87 2kxy s VAL 83 Ca 0.03 -0.41 -0.13 0.00 -1.81 0.00 0.00 61.98 59.66 2kxy s VAL 83 Cb -0.04 -0.81 -0.05 0.00 0.56 0.00 0.00 36.38 36.04 2kxy s VAL 83 CO -0.00 -0.23 0.29 -0.75 -0.31 0.00 0.00 175.10 174.10 2kxy s LYS 84 N -1.78 4.04 -0.09 4.82 2.20 -1.26 -3.78 119.74 123.89 2kxy s LYS 84 Ca -0.10 0.13 0.02 0.00 -0.36 0.00 0.00 55.97 55.66 2kxy s LYS 84 Cb -0.03 -3.34 0.01 0.00 -1.51 0.00 0.00 37.83 32.97 2kxy s LYS 84 CO 0.02 0.43 -0.15 0.08 -0.36 0.00 0.00 175.35 175.38 2kxy s VAL 85 N -0.13 1.41 -0.22 4.02 1.01 -1.25 -4.05 120.40 121.18 2kxy s VAL 85 Ca 0.18 -0.61 -0.07 0.00 0.00 0.00 0.00 61.98 61.48 2kxy s VAL 85 Cb -0.14 -1.28 -0.03 0.00 0.00 0.00 0.00 36.38 34.92 2kxy s VAL 85 CO 0.06 0.42 0.07 0.20 0.00 0.00 0.00 175.10 175.85 2kxy s ASN 86 N 0.86 5.36 -0.36 3.32 0.01 -1.22 -3.12 114.94 119.79 2kxy s ASN 86 Ca -0.10 -0.08 -0.08 0.00 -0.71 0.00 0.00 52.86 51.89 2kxy s ASN 86 Cb -0.15 -1.94 0.05 0.00 0.41 0.00 0.00 41.25 39.61 2kxy s ASN 86 CO 0.01 0.06 0.16 -0.76 -1.51 0.00 0.00 177.10 175.05 2kxy s LEU 87 N 1.08 4.60 -0.11 0.60 1.43 -0.27 -2.82 118.68 123.20 2kxy s LEU 87 Ca 0.04 -1.21 -0.20 0.00 -1.03 0.00 0.00 54.13 51.73 2kxy s LEU 87 Cb -0.14 -1.92 -0.04 0.00 0.03 0.00 0.00 46.19 44.12 2kxy s LEU 87 CO 0.03 -0.39 0.55 -0.75 0.23 0.00 0.00 176.35 176.02 2kxy s LYS 88 N 1.43 4.36 -0.17 1.70 2.20 -0.89 -2.72 119.74 125.65 2kxy s LYS 88 Ca 0.00 0.58 -0.07 0.00 -0.36 0.00 0.00 55.97 56.13 2kxy s LYS 88 Cb -0.20 -3.45 -0.04 0.00 -1.51 0.00 0.00 37.83 32.63 2kxy s LYS 88 CO 0.03 0.11 0.05 0.08 -0.36 0.00 0.00 175.35 175.27 2kxy s VAL 89 N 0.75 4.73 -0.27 4.02 1.01 -1.26 -2.55 120.40 126.82 2kxy s VAL 89 Ca 0.29 -0.06 -0.10 0.00 0.00 0.00 0.00 61.98 62.11 2kxy s VAL 89 Cb -0.16 -3.11 -0.05 0.00 0.00 0.00 0.00 36.38 33.06 2kxy s VAL 89 CO 0.13 0.48 0.16 -0.89 0.00 0.00 0.00 175.10 174.99 2kxy s THR 90 N 0.18 5.12 0.06 3.92 2.01 -1.01 -4.79 115.64 121.13 2kxy s THR 90 Ca 0.04 0.10 -0.30 0.00 0.31 0.00 0.00 61.69 61.84 2kxy s THR 90 Cb -0.12 -3.43 -0.04 0.00 0.01 0.00 0.00 72.50 68.91 2kxy s THR 90 CO 0.01 0.27 0.98 -1.10 -0.69 0.00 0.00 174.62 174.09 2kxy s GLN 91 N 1.67 4.63 0.25 4.92 -1.52 -1.26 -2.18 119.66 126.16 2kxy s GLN 91 Ca 0.07 1.45 -0.30 0.00 -1.95 0.00 0.00 55.36 54.63 2kxy s GLN 91 Cb -0.16 -3.41 -0.09 0.00 -0.22 0.00 0.00 33.01 29.13 2kxy s GLN 91 CO 0.09 0.08 1.25 0.21 -0.25 0.00 0.00 175.29 176.67 2kxy s LYS 92 N 0.50 4.45 -0.18 2.91 2.20 -1.13 -4.75 119.74 123.74 2kxy s LYS 92 Ca 0.50 2.02 -0.09 0.00 -0.36 0.00 0.00 55.97 58.03 2kxy s LYS 92 Cb -0.22 -3.17 0.07 0.00 -1.51 0.00 0.00 37.83 32.99 2kxy s LYS 92 CO 0.29 -0.11 0.43 -1.17 -0.36 0.00 0.00 175.35 174.42 2kxy s LEU 93 N -0.85 -0.25 0.80 5.43 2.96 -1.26 -5.00 118.68 120.51 2kxy s LEU 93 Ca 0.51 0.94 -0.11 0.00 -0.22 0.00 0.00 54.13 55.26 2kxy s LEU 93 Cb -0.36 1.40 0.08 0.00 0.50 0.00 0.00 46.19 47.80 2kxy s LEU 93 CO 0.42 -0.20 1.11 -1.61 -1.32 0.00 0.00 176.35 174.75 2kxy s GLU 94 N 1.67 1.99 0.03 1.98 2.02 -1.26 -5.04 118.70 120.09 2kxy s GLU 94 Ca -0.08 1.27 -0.01 0.00 0.02 0.00 0.00 54.97 56.16 2kxy s GLU 94 Cb -0.09 -1.86 0.01 0.00 0.10 0.00 0.00 34.13 32.29 2kxy s GLU 94 CO -0.13 -1.86 0.08 -2.39 0.02 0.00 0.00 175.26 170.97 2kxy n HIS 95 N -3.65 -1.05 -1.98 1.61 1.44 -1.26 -5.14 115.22 105.19 2kxy n HIS 95 Ca 0.10 -0.16 -0.41 0.00 -2.01 0.00 0.00 57.72 55.23 2kxy n HIS 95 Cb 0.53 0.08 -0.02 0.00 0.12 0.00 0.00 29.99 30.70 2kxy n HIS 95 CO 0.00 0.00 0.00 -1.01 -2.81 0.00 0.00 176.34 172.52 2kxy s HIS 96 N -7.96 2.99 0.43 -1.40 3.76 -1.26 -4.96 115.29 106.89 2kxy s HIS 96 Ca 0.02 0.97 -0.25 0.00 -0.15 0.00 0.00 55.06 55.65 2kxy s HIS 96 Cb -0.00 -3.85 -0.08 0.00 1.11 0.00 0.00 32.58 29.75 2kxy s HIS 96 CO 0.01 -2.81 1.23 -1.58 -0.85 0.00 0.00 174.74 170.73 2kxy s HIS 97 N 0.08 2.88 0.06 1.40 2.46 -1.26 -4.94 115.29 115.98 2kxy s HIS 97 Ca 0.60 1.49 -0.31 0.00 0.47 0.00 0.00 55.06 57.32 2kxy s HIS 97 Cb -0.43 -3.51 -0.08 0.00 -0.13 0.00 0.00 32.58 28.43 2kxy s HIS 97 CO 0.43 -1.74 1.63 -1.01 -2.47 0.00 0.00 174.74 171.58 2kxy s HIS 98 N -1.38 2.46 0.16 3.88 3.76 -1.26 -4.90 115.29 118.00 2kxy s HIS 98 Ca 0.60 0.36 -0.12 0.00 -0.15 0.00 0.00 55.06 55.75 2kxy s HIS 98 Cb -0.33 -3.94 0.04 0.00 1.11 0.00 0.00 32.58 29.46 2kxy s HIS 98 CO 0.42 -3.75 1.65 1.25 -0.85 0.00 0.00 174.74 173.46 2kxy h HIS 99 N 8.28 0.93 0.00 1.40 2.76 -2.05 -3.57 115.15 122.91 2kxy h HIS 99 Ca -0.42 -0.12 0.00 0.00 -2.20 0.00 0.00 60.37 57.62 2kxy h HIS 99 Cb 1.20 -0.26 0.00 0.00 1.55 0.00 0.00 27.41 29.90 2kxy h HIS 99 CO 0.78 0.83 0.00 0.72 -1.30 0.00 0.00 177.93 178.95