#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 0.57 -3.57 -0.18 3.07 -2.12 -3.49 117.51 111.79 2kxy h ILE 2 Ca 0.00 -0.65 0.00 0.00 1.55 0.00 0.00 64.86 65.76 2kxy h ILE 2 Cb 0.00 1.43 0.00 0.00 -0.27 0.00 0.00 36.82 37.98 2kxy h ILE 2 CO 0.00 0.14 -0.92 -1.54 -1.05 0.00 0.00 178.15 174.78 2kxy n SER 3 N -3.59 -8.11 -4.77 2.16 3.41 -1.26 -4.84 113.62 96.61 2kxy n SER 3 Ca -0.01 1.72 -0.37 0.00 -0.26 0.00 0.00 58.87 59.95 2kxy n SER 3 Cb 0.28 -4.78 -0.02 0.00 -0.26 0.00 0.00 64.21 59.42 2kxy n SER 3 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 175.04 174.66 2kxy s LEU 4 N -5.06 4.09 -0.23 1.04 0.20 -1.26 -5.04 118.68 112.43 2kxy s LEU 4 Ca 0.00 2.23 -0.28 0.00 0.69 0.00 0.00 54.13 56.78 2kxy s LEU 4 Cb 0.00 -4.17 0.14 0.00 -0.43 0.00 0.00 46.19 41.72 2kxy s LEU 4 CO 0.00 -0.73 1.07 0.00 -0.29 0.00 0.00 176.35 176.41 2kxy s ARG 5 N -2.54 0.48 0.18 1.98 1.70 -1.26 -5.17 118.95 114.32 2kxy s ARG 5 Ca 0.60 0.31 -0.08 0.00 -0.47 0.00 0.00 55.73 56.09 2kxy s ARG 5 Cb -0.27 0.23 -0.06 0.00 -0.57 0.00 0.00 34.95 34.27 2kxy s ARG 5 CO 0.33 -0.11 0.47 -1.59 -1.08 0.00 0.00 175.30 173.33 2kxy s LYS 6 N -0.48 3.74 0.52 3.89 -2.85 -1.26 -5.10 119.74 118.21 2kxy s LYS 6 Ca 0.02 0.14 -0.03 0.00 -1.00 0.00 0.00 55.97 55.10 2kxy s LYS 6 Cb -0.03 -2.76 0.00 0.00 -2.06 0.00 0.00 37.83 32.99 2kxy s LYS 6 CO -0.04 0.40 0.79 -0.51 0.10 0.00 0.00 175.35 176.09 2kxy s LEU 7 N -2.65 3.43 -0.25 2.77 1.43 -1.26 -5.10 118.68 117.05 2kxy s LEU 7 Ca 0.43 0.49 -0.26 0.00 -1.03 0.00 0.00 54.13 53.77 2kxy s LEU 7 Cb -0.12 -3.34 0.08 0.00 0.03 0.00 0.00 46.19 42.84 2kxy s LEU 7 CO 0.22 -0.90 0.77 -0.55 0.23 0.00 0.00 176.35 176.12 2kxy s SER 8 N -4.27 -0.69 0.20 2.29 0.15 -1.26 -4.30 113.70 105.82 2kxy s SER 8 Ca 0.51 1.28 -0.11 0.00 0.70 0.00 0.00 55.95 58.34 2kxy s SER 8 Cb -0.10 1.28 -0.00 0.00 -1.71 0.00 0.00 66.02 65.48 2kxy s SER 8 CO 0.42 -0.27 0.38 -0.54 1.20 0.00 0.00 173.24 174.43 2kxy s LYS 9 N 0.19 1.33 -0.03 5.44 1.02 -1.03 -4.99 119.74 121.67 2kxy s LYS 9 Ca -0.01 -1.18 0.06 0.00 0.02 0.00 0.00 55.97 54.86 2kxy s LYS 9 Cb -0.04 0.43 -0.01 0.00 -0.52 0.00 0.00 37.83 37.68 2kxy s LYS 9 CO 0.01 -0.52 -0.20 0.45 -0.92 0.00 0.00 175.35 174.16 2kxy s SER 10 N -2.98 2.43 0.04 2.83 0.15 -1.26 -0.74 113.70 114.17 2kxy s SER 10 Ca 0.19 -0.39 0.08 0.00 0.70 0.00 0.00 55.95 56.54 2kxy s SER 10 Cb 0.01 -0.44 -0.03 0.00 -1.71 0.00 0.00 66.02 63.85 2kxy s SER 10 CO 0.03 0.22 -0.23 0.68 1.20 0.00 0.00 173.24 175.15 2kxy s VAL 11 N -0.29 1.86 0.36 4.45 -7.23 -1.23 -5.03 120.40 113.28 2kxy s VAL 11 Ca 0.03 -1.27 -0.26 0.00 -1.81 0.00 0.00 61.98 58.67 2kxy s VAL 11 Cb -0.10 -1.60 -0.09 0.00 0.56 0.00 0.00 36.38 35.15 2kxy s VAL 11 CO 0.01 0.28 1.11 -2.16 -0.31 0.00 0.00 175.10 174.03 2kxy s PRO 12 N -1.19 4.29 -0.15 4.82 0.04 -1.26 -4.18 135.00 137.37 2kxy s PRO 12 Ca 0.09 1.74 -0.06 0.00 0.04 0.00 0.00 61.00 62.81 2kxy s PRO 12 Cb -0.09 -2.82 -0.04 0.00 0.04 0.00 0.00 34.50 31.59 2kxy s PRO 12 CO 0.02 -0.09 0.06 0.08 0.04 0.00 0.00 177.00 177.12 2kxy s VAL 13 N -1.40 4.82 0.06 -0.36 1.01 -0.96 -2.96 120.40 120.62 2kxy s VAL 13 Ca 0.53 -0.03 0.07 0.00 0.00 0.00 0.00 61.98 62.55 2kxy s VAL 13 Cb -0.29 -3.13 -0.03 0.00 0.00 0.00 0.00 36.38 32.93 2kxy s VAL 13 CO 0.37 0.52 -0.19 -0.54 0.00 0.00 0.00 175.10 175.25 2kxy s LYS 14 N -0.17 1.21 -0.12 2.72 1.02 -0.98 -4.96 119.74 118.46 2kxy s LYS 14 Ca 0.07 -0.98 -0.01 0.00 0.02 0.00 0.00 55.97 55.08 2kxy s LYS 14 Cb -0.12 -1.35 -0.02 0.00 -0.52 0.00 0.00 37.83 35.82 2kxy s LYS 14 CO 0.01 0.33 -0.10 -0.51 -0.92 0.00 0.00 175.35 174.17 2kxy s LEU 15 N -1.43 2.93 -0.27 3.17 1.43 -1.26 -2.77 118.68 120.48 2kxy s LEU 15 Ca 0.06 -0.21 -0.02 0.00 -1.03 0.00 0.00 54.13 52.92 2kxy s LEU 15 Cb -0.09 -1.66 0.03 0.00 0.03 0.00 0.00 46.19 44.50 2kxy s LEU 15 CO 0.02 0.22 -0.03 -1.61 0.23 0.00 0.00 176.35 175.18 2kxy s GLU 16 N 0.06 2.78 -0.02 1.70 2.02 -1.24 -5.00 118.70 118.99 2kxy s GLU 16 Ca -0.03 -1.03 -0.30 0.00 0.02 0.00 0.00 54.97 53.63 2kxy s GLU 16 Cb -0.14 -3.08 -0.05 0.00 0.10 0.00 0.00 34.13 30.96 2kxy s GLU 16 CO 0.04 -0.45 1.43 -0.51 0.02 0.00 0.00 175.26 175.78 2kxy s LEU 17 N 1.33 4.31 -0.06 1.80 1.43 -1.26 -2.92 118.68 123.31 2kxy s LEU 17 Ca -0.01 2.11 0.06 0.00 -1.03 0.00 0.00 54.13 55.26 2kxy s LEU 17 Cb -0.17 -3.56 -0.01 0.00 0.03 0.00 0.00 46.19 42.48 2kxy s LEU 17 CO -0.03 -0.76 -0.25 0.42 0.23 0.00 0.00 176.35 175.97 2kxy s THR 18 N 2.70 2.10 0.00 5.49 -4.23 -1.11 -4.97 115.64 115.61 2kxy s THR 18 Ca 0.65 -1.05 0.00 0.00 -1.18 0.00 0.00 61.69 60.10 2kxy s THR 18 Cb -0.31 -1.76 0.00 0.00 1.34 0.00 0.00 72.50 71.77 2kxy s THR 18 CO 0.26 0.57 0.00 0.61 -0.54 0.00 0.00 174.62 175.52 2kxy n GLY 19 N 2.94 2.79 3.78 3.99 0.00 -1.26 -2.48 105.19 114.95 2kxy n GLY 19 Ca -0.17 -2.01 -0.39 0.00 0.00 0.00 0.00 46.02 43.44 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 7.30 0.19 1.61 1.11 -1.26 -4.91 116.67 120.71 2kxy s ASP 20 Ca 0.00 1.54 -0.31 0.00 0.18 0.00 0.00 52.55 53.96 2kxy s ASP 20 Cb 0.00 -2.47 -0.10 0.00 1.07 0.00 0.00 42.92 41.43 2kxy s ASP 20 CO 0.00 0.18 1.47 -0.54 1.18 0.00 0.00 175.17 177.47 2kxy s LYS 21 N -0.92 4.26 1.22 8.23 1.02 -1.26 -4.57 119.74 127.73 2kxy s LYS 21 Ca 0.35 2.27 -0.19 0.00 0.02 0.00 0.00 55.97 58.42 2kxy s LYS 21 Cb -0.22 -3.16 0.29 0.00 -0.52 0.00 0.00 37.83 34.22 2kxy s LYS 21 CO 0.24 -0.49 1.08 0.00 -0.92 0.00 0.00 175.35 175.26 2kxy s ALA 22 N 0.66 0.38 -0.39 5.17 0.00 -1.26 -4.96 121.76 121.35 2kxy s ALA 22 Ca 0.64 -0.86 0.23 0.00 0.00 0.00 0.00 51.96 51.98 2kxy s ALA 22 Cb -0.41 -2.92 0.22 0.00 0.00 0.00 0.00 23.12 20.00 2kxy s ALA 22 CO 0.36 -3.71 1.34 0.66 0.00 0.00 0.00 175.76 174.42 2kxy h SER 23 N -2.67 0.00 1.10 0.00 4.64 -2.01 -3.30 113.55 111.31 2kxy h SER 23 Ca -0.46 -0.02 -0.04 0.00 -0.47 0.00 0.00 61.79 60.79 2kxy h SER 23 Cb 1.31 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.39 2kxy h SER 23 CO 0.36 0.01 -0.93 -1.13 -0.87 0.00 0.00 176.83 174.27 2kxy h ASN 24 N 0.00 0.00 -3.47 4.97 -1.24 -1.93 -3.45 115.58 110.46 2kxy h ASN 24 Ca 0.00 0.00 -0.61 0.00 0.71 0.00 0.00 56.30 56.40 2kxy h ASN 24 Cb 0.96 0.00 -0.12 0.00 0.73 0.00 0.00 38.32 39.88 2kxy h ASN 24 CO 0.00 0.15 -0.37 0.54 -1.29 0.00 0.00 177.43 176.47 2kxy s VAL 25 N -3.23 5.30 -0.12 2.57 0.11 -1.24 -0.27 120.40 123.51 2kxy s VAL 25 Ca 0.00 0.43 0.03 0.00 -2.93 0.00 0.00 61.98 59.51 2kxy s VAL 25 Cb 0.09 -3.60 -0.24 0.00 -1.53 0.00 0.00 36.38 31.10 2kxy s VAL 25 CO 0.78 0.33 0.34 -0.24 -3.33 0.00 0.00 175.10 172.98 2kxy n SER 26 N 4.18 1.51 -3.45 3.54 2.88 -0.40 -4.60 113.62 117.27 2kxy n SER 26 Ca -0.12 0.20 -0.12 0.00 -1.33 0.00 0.00 58.87 57.50 2kxy n SER 26 Cb 0.52 -0.37 -0.03 0.00 -0.75 0.00 0.00 64.21 63.58 2kxy n SER 26 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2kxy s SER 27 N -6.52 -0.55 -0.03 -3.46 0.15 -1.26 -5.05 113.70 96.98 2kxy s SER 27 Ca -0.17 0.13 0.04 0.00 0.70 0.00 0.00 55.95 56.65 2kxy s SER 27 Cb 0.07 0.55 -0.00 0.00 -1.71 0.00 0.00 66.02 64.93 2kxy s SER 27 CO 0.77 -0.84 -0.14 -0.63 1.20 0.00 0.00 173.24 173.60 2kxy s ILE 28 N -3.16 1.15 0.11 6.45 1.01 -1.26 -2.11 121.20 123.39 2kxy s ILE 28 Ca -0.01 -0.58 0.06 0.00 0.00 0.00 0.00 60.65 60.13 2kxy s ILE 28 Cb -0.01 -0.99 -0.04 0.00 0.01 0.00 0.00 42.46 41.44 2kxy s ILE 28 CO -0.08 0.34 -0.15 -0.44 0.00 0.00 0.00 174.94 174.61 2kxy s SER 29 N -0.00 2.03 0.04 3.58 0.01 -1.04 -5.04 113.70 113.29 2kxy s SER 29 Ca -0.01 -0.77 -0.07 0.00 1.31 0.00 0.00 55.95 56.41 2kxy s SER 29 Cb -0.09 -0.08 -0.01 0.00 0.21 0.00 0.00 66.02 66.06 2kxy s SER 29 CO 0.01 -0.11 0.12 -0.72 0.41 0.00 0.00 173.24 172.95 2kxy s TYR 30 N -1.90 0.17 0.16 2.43 1.13 -1.26 -1.81 117.35 116.26 2kxy s TYR 30 Ca 0.07 -0.48 -0.13 0.00 -1.41 0.00 0.00 57.07 55.12 2kxy s TYR 30 Cb -0.06 -0.12 0.01 0.00 -1.10 0.00 0.00 41.96 40.69 2kxy s TYR 30 CO 0.03 -0.40 0.36 -1.54 -2.51 0.00 0.00 175.55 171.50 2kxy s SER 31 N -2.23 -0.08 -0.02 -0.18 1.04 -1.14 -5.03 113.70 106.05 2kxy s SER 31 Ca -0.03 -0.63 -0.09 0.00 0.48 0.00 0.00 55.95 55.67 2kxy s SER 31 Cb -0.00 0.47 0.01 0.00 0.10 0.00 0.00 66.02 66.60 2kxy s SER 31 CO -0.05 -0.91 0.21 0.72 0.98 0.00 0.00 173.24 174.18 2kxy s PHE 32 N -3.90 -0.09 0.22 5.02 -0.12 -1.26 -3.09 117.98 114.77 2kxy s PHE 32 Ca 0.11 0.15 0.02 0.00 -0.05 0.00 0.00 56.93 57.15 2kxy s PHE 32 Cb 0.02 0.02 0.21 0.00 -0.63 0.00 0.00 43.02 42.64 2kxy s PHE 32 CO -0.04 -0.28 1.54 -0.44 -0.05 0.00 0.00 175.22 175.95 2kxy h ASP 33 N 4.52 0.40 0.00 1.98 3.32 -2.01 -3.42 116.42 121.21 2kxy h ASP 33 Ca -0.29 -0.22 0.00 0.00 0.02 0.00 0.00 57.03 56.54 2kxy h ASP 33 Cb 1.19 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 40.62 2kxy h ASP 33 CO 0.39 0.89 -0.23 0.54 -1.72 0.00 0.00 179.24 179.11 2kxy n ARG 34 N -3.91 0.00 -1.84 3.56 1.74 -1.26 -5.03 116.66 109.91 2kxy n ARG 34 Ca -0.03 0.00 -0.20 0.00 -0.77 0.00 0.00 57.85 56.86 2kxy n ARG 34 Cb 0.61 -0.15 -0.06 0.00 -1.02 0.00 0.00 32.46 31.84 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 1.97 1.10 3.16 -0.13 0.00 -1.26 -4.96 105.19 105.06 2kxy n GLY 35 Ca 0.00 -0.07 -0.13 0.00 0.00 0.00 0.00 46.02 45.83 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 -2.82 -0.30 0.21 1.61 -3.43 -1.26 -2.27 115.29 107.04 2kxy s HIS 36 Ca 0.00 0.73 0.02 0.00 -0.80 0.00 0.00 55.06 55.01 2kxy s HIS 36 Cb 0.00 0.10 -0.05 0.00 -1.43 0.00 0.00 32.58 31.20 2kxy s HIS 36 CO 0.00 -0.15 0.02 0.14 -2.00 0.00 0.00 174.74 172.75 2kxy s VAL 37 N 0.13 0.81 -0.13 -5.38 -7.23 -1.26 -5.04 120.40 102.30 2kxy s VAL 37 Ca -0.00 -2.01 -0.08 0.00 -1.81 0.00 0.00 61.98 58.08 2kxy s VAL 37 Cb -0.02 -2.32 -0.04 0.00 0.56 0.00 0.00 36.38 34.56 2kxy s VAL 37 CO 0.00 -0.32 0.15 -0.89 -0.31 0.00 0.00 175.10 173.73 2kxy s THR 38 N -3.57 5.48 0.11 5.32 2.01 -1.25 -3.55 115.64 120.19 2kxy s THR 38 Ca 0.28 0.22 0.10 0.00 0.31 0.00 0.00 61.69 62.61 2kxy s THR 38 Cb 0.06 -3.42 -0.04 0.00 0.01 0.00 0.00 72.50 69.11 2kxy s THR 38 CO 0.08 0.58 -0.26 0.27 -0.69 0.00 0.00 174.62 174.60 2kxy s ILE 39 N -0.74 2.29 -0.04 1.82 -4.36 0.08 -2.84 121.20 117.41 2kxy s ILE 39 Ca 0.14 -1.63 0.03 0.00 -0.26 0.00 0.00 60.65 58.92 2kxy s ILE 39 Cb -0.12 -1.98 0.01 0.00 1.25 0.00 0.00 42.46 41.61 2kxy s ILE 39 CO 0.03 0.17 -0.11 -0.69 0.24 0.00 0.00 174.94 174.58 2kxy s VAL 40 N -1.00 0.94 -3.20 8.37 1.01 -1.04 -2.47 120.40 123.01 2kxy s VAL 40 Ca 0.14 -0.42 0.00 0.00 0.00 0.00 0.00 61.98 61.69 2kxy s VAL 40 Cb -0.10 -0.84 0.00 0.00 0.00 0.00 0.00 36.38 35.44 2kxy s VAL 40 CO 0.05 0.29 0.00 0.61 0.00 0.00 0.00 175.10 176.06 2kxy n GLY 41 N 3.42 -0.77 3.80 4.51 0.00 -1.26 -1.08 105.19 113.81 2kxy n GLY 41 Ca -0.20 -0.97 -0.33 0.00 0.00 0.00 0.00 46.02 44.52 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 5.63 0.27 1.61 0.15 -1.26 -4.59 113.70 111.51 2kxy s SER 42 Ca 0.00 1.84 -0.02 0.00 0.70 0.00 0.00 55.95 58.47 2kxy s SER 42 Cb 0.00 -2.53 0.37 0.00 -1.71 0.00 0.00 66.02 62.14 2kxy s SER 42 CO 0.00 -1.27 1.83 -0.61 1.20 0.00 0.00 173.24 174.39 2kxy h GLN 43 N 0.30 0.91 -0.68 5.44 5.75 -1.99 -2.35 115.11 122.49 2kxy h GLN 43 Ca -0.47 -0.17 -0.06 0.00 -0.15 0.00 0.00 58.65 57.80 2kxy h GLN 43 Cb 1.22 -0.14 -0.03 0.00 1.07 0.00 0.00 27.48 29.60 2kxy h GLN 43 CO 0.57 0.78 0.19 1.49 -2.65 0.00 0.00 178.83 179.21 2kxy h GLU 44 N 0.88 1.06 -0.34 1.69 4.81 -1.99 0.23 114.58 120.92 2kxy h GLU 44 Ca 0.20 -0.23 -0.06 0.00 -0.13 0.00 0.00 59.36 59.14 2kxy h GLU 44 Cb 0.25 -0.15 -0.01 0.00 0.63 0.00 0.00 28.75 29.46 2kxy h GLU 44 CO -0.01 0.92 -0.01 0.00 -0.73 0.00 0.00 179.01 179.18 2kxy h ALA 45 N 1.19 0.46 -0.45 2.92 0.00 -1.84 -2.67 119.26 118.87 2kxy h ALA 45 Ca 0.22 -0.25 -0.13 0.00 0.00 0.00 0.00 54.91 54.75 2kxy h ALA 45 Cb 0.32 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 2kxy h ALA 45 CO -0.00 0.23 -0.23 0.52 0.00 0.00 0.00 179.25 179.76 2kxy h MET 46 N 0.41 0.93 -0.27 0.00 2.86 -1.26 -2.94 114.93 114.67 2kxy h MET 46 Ca 0.10 -0.40 -0.00 0.00 -2.06 0.00 0.00 59.70 57.33 2kxy h MET 46 Cb 0.46 -0.03 -0.01 0.00 0.06 0.00 0.00 31.60 32.08 2kxy h MET 46 CO 0.02 1.06 0.16 0.22 1.06 0.00 0.00 176.91 179.43 2kxy h ASP 47 N 0.80 0.32 0.22 1.22 3.58 -0.88 -1.38 116.42 120.30 2kxy h ASP 47 Ca 0.10 -0.01 -0.14 0.00 0.42 0.00 0.00 57.03 57.40 2kxy h ASP 47 Cb 0.80 -0.08 -0.01 0.00 1.72 0.00 0.00 39.33 41.76 2kxy h ASP 47 CO 0.07 0.25 -0.52 0.50 -2.88 0.00 0.00 179.24 176.66 2kxy h LYS 48 N 0.37 0.33 -5.73 0.28 3.64 -1.30 -3.41 116.57 110.75 2kxy h LYS 48 Ca 0.10 -0.20 -0.60 0.00 -1.27 0.00 0.00 60.65 58.68 2kxy h LYS 48 Cb -0.01 0.02 -0.10 0.00 -0.41 0.00 0.00 32.23 31.73 2kxy h LYS 48 CO -0.02 0.77 0.38 0.42 -2.27 0.00 0.00 179.45 178.74 2kxy s ILE 49 N -3.96 4.85 -0.04 2.00 1.01 -0.52 -4.89 121.20 119.65 2kxy s ILE 49 Ca -0.05 1.36 0.13 0.00 0.00 0.00 0.00 60.65 62.09 2kxy s ILE 49 Cb 0.12 -4.09 -0.20 0.00 0.01 0.00 0.00 42.46 38.31 2kxy s ILE 49 CO 0.80 -0.10 0.24 0.47 0.00 0.00 0.00 174.94 176.35 2kxy n ASP 50 N 6.00 1.89 -3.58 3.58 8.00 -1.26 -4.90 116.55 126.28 2kxy n ASP 50 Ca 0.04 0.00 -0.05 0.00 0.71 0.00 0.00 54.79 55.49 2kxy n ASP 50 Cb 0.48 1.45 -0.02 0.00 -0.02 0.00 0.00 41.12 43.01 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 -3.78 -0.20 -0.25 -2.24 1.04 -1.26 -4.62 113.70 102.39 2kxy s SER 51 Ca -0.05 -0.06 -0.07 0.00 0.48 0.00 0.00 55.95 56.25 2kxy s SER 51 Cb 0.08 0.25 -0.02 0.00 0.10 0.00 0.00 66.02 66.43 2kxy s SER 51 CO 0.56 -0.43 0.06 -0.63 0.98 0.00 0.00 173.24 173.78 2kxy s ILE 52 N -2.72 4.16 -0.19 -1.02 -1.09 -1.16 -5.05 121.20 114.13 2kxy s ILE 52 Ca 0.09 -0.28 -0.13 0.00 -2.23 0.00 0.00 60.65 58.10 2kxy s ILE 52 Cb -0.00 -2.97 -0.05 0.00 -1.58 0.00 0.00 42.46 37.86 2kxy s ILE 52 CO -0.05 0.31 0.28 -0.89 -1.23 0.00 0.00 174.94 173.36 2kxy s THR 53 N 1.59 5.29 -0.38 2.92 2.01 -1.26 -2.32 115.64 123.49 2kxy s THR 53 Ca 0.06 0.49 0.00 0.00 0.31 0.00 0.00 61.69 62.56 2kxy s THR 53 Cb -0.15 -3.62 0.13 0.00 0.01 0.00 0.00 72.50 68.86 2kxy s THR 53 CO 0.03 0.35 0.19 -0.69 -0.69 0.00 0.00 174.62 173.80 2kxy s VAL 54 N 0.81 0.86 0.36 3.82 1.01 -1.12 -5.03 120.40 121.11 2kxy s VAL 54 Ca 0.15 -1.94 -0.25 0.00 0.00 0.00 0.00 61.98 59.93 2kxy s VAL 54 Cb -0.13 -1.62 -0.09 0.00 0.00 0.00 0.00 36.38 34.53 2kxy s VAL 54 CO 0.05 -0.86 1.01 -2.16 0.00 0.00 0.00 175.10 173.14 2kxy s PRO 55 N 0.96 4.36 -0.05 2.72 0.04 -1.26 -3.64 135.00 138.13 2kxy s PRO 55 Ca 0.15 1.44 0.01 0.00 0.04 0.00 0.00 61.00 62.64 2kxy s PRO 55 Cb -0.22 -2.66 0.02 0.00 0.04 0.00 0.00 34.50 31.68 2kxy s PRO 55 CO -0.08 0.05 -0.07 0.08 0.04 0.00 0.00 177.00 177.02 2kxy s VAL 56 N -1.64 0.74 0.03 -0.36 1.01 -1.15 -4.95 120.40 114.08 2kxy s VAL 56 Ca 0.54 -0.24 -0.30 0.00 0.00 0.00 0.00 61.98 61.98 2kxy s VAL 56 Cb -0.21 -0.72 -0.06 0.00 0.00 0.00 0.00 36.38 35.39 2kxy s VAL 56 CO 0.26 0.27 1.34 -1.81 0.00 0.00 0.00 175.10 175.17 2kxy s ASP 57 N 0.85 6.90 -0.00 3.32 1.01 -1.26 -2.76 116.67 124.73 2kxy s ASP 57 Ca -0.12 2.11 0.22 0.00 0.71 0.00 0.00 52.55 55.47 2kxy s ASP 57 Cb -0.15 -2.57 -0.20 0.00 1.01 0.00 0.00 42.92 41.01 2kxy s ASP 57 CO 0.01 -0.65 0.83 2.30 0.21 0.00 0.00 175.17 177.88 2kxy n ILE 58 N 4.38 0.02 -0.29 0.77 -5.35 -1.03 -4.40 119.36 113.44 2kxy n ILE 58 Ca 0.12 -0.14 0.01 0.00 -0.27 0.00 0.00 62.75 62.47 2kxy n ILE 58 Cb 0.44 0.67 0.21 0.00 -1.74 0.00 0.00 39.64 39.22 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 0.96 0.31 7.28 4.64 -1.80 -0.77 113.55 124.16 2kxy h SER 59 Ca 0.00 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.31 2kxy h SER 59 Cb 0.64 -0.23 0.00 0.00 -0.31 0.00 0.00 62.40 62.50 2kxy h SER 59 CO 0.00 0.67 -0.16 0.00 -0.87 0.00 0.00 176.83 176.46 2kxy n GLN 60 N -4.43 0.76 -3.20 4.77 1.13 -1.26 -4.75 117.38 110.39 2kxy n GLN 60 Ca 0.11 -0.34 -0.43 0.00 -1.94 0.00 0.00 57.00 54.40 2kxy n GLN 60 Cb 0.09 -1.49 -0.08 0.00 0.11 0.00 0.00 30.24 28.87 2kxy n GLN 60 CO 0.00 0.00 0.00 0.08 -1.44 0.00 0.00 177.06 175.70 2kxy s VAL 61 N -2.48 4.94 0.00 5.09 1.01 -0.30 -4.83 120.40 123.84 2kxy s VAL 61 Ca 0.27 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.25 2kxy s VAL 61 Cb 0.20 -4.11 0.00 0.00 0.00 0.00 0.00 36.38 32.46 2kxy s VAL 61 CO 0.49 -0.48 0.44 0.35 0.00 0.00 0.00 175.10 175.90 2kxy n THR 62 N 5.65 0.19 -3.68 3.92 -2.24 -1.26 -4.96 114.28 111.90 2kxy n THR 62 Ca -0.04 -0.31 -0.11 0.00 -2.27 0.00 0.00 64.05 61.32 2kxy n THR 62 Cb 0.48 1.22 -0.06 0.00 -2.10 0.00 0.00 70.33 69.88 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 -0.19 0.98 0.33 -0.78 2.56 -1.26 -5.00 118.70 115.33 2kxy s GLU 63 Ca 0.00 -0.63 -0.29 0.00 0.00 0.00 0.00 54.97 54.05 2kxy s GLU 63 Cb 0.00 0.43 -0.11 0.00 2.00 0.00 0.00 34.13 36.44 2kxy s GLU 63 CO 0.00 -0.36 1.55 -0.25 -0.56 0.00 0.00 175.26 175.64 2kxy n ASP 64 N 0.06 3.85 -3.69 -1.70 8.00 -1.26 -4.73 116.55 117.09 2kxy n ASP 64 Ca -0.17 1.19 -0.06 0.00 0.71 0.00 0.00 54.79 56.46 2kxy n ASP 64 Cb 0.62 -1.61 -0.02 0.00 -0.02 0.00 0.00 41.12 40.09 2kxy n ASP 64 CO 0.00 0.00 0.00 0.28 -0.39 0.00 0.00 177.20 177.09 2kxy s THR 65 N -0.53 0.00 -0.02 -3.53 -1.32 -1.14 -5.03 115.64 104.07 2kxy s THR 65 Ca 0.59 -0.52 -0.02 0.00 -1.21 0.00 0.00 61.69 60.52 2kxy s THR 65 Cb -0.48 -1.70 0.00 0.00 -1.51 0.00 0.00 72.50 68.81 2kxy s THR 65 CO 0.56 0.00 0.06 -0.55 -2.21 0.00 0.00 174.62 172.48 2kxy s SER 66 N -2.83 -0.05 -0.04 8.08 0.15 -1.26 -1.44 113.70 116.32 2kxy s SER 66 Ca 0.10 0.09 -0.13 0.00 0.70 0.00 0.00 55.95 56.70 2kxy s SER 66 Cb -0.02 0.13 0.02 0.00 -1.71 0.00 0.00 66.02 64.44 2kxy s SER 66 CO -0.01 -0.05 0.29 -0.75 1.20 0.00 0.00 173.24 173.93 2kxy s LYS 67 N -0.09 0.57 0.12 5.44 2.20 -1.14 -5.00 119.74 121.84 2kxy s LYS 67 Ca -0.01 -0.05 -0.28 0.00 -0.36 0.00 0.00 55.97 55.26 2kxy s LYS 67 Cb -0.01 0.26 -0.06 0.00 -1.51 0.00 0.00 37.83 36.50 2kxy s LYS 67 CO 0.00 -0.14 0.89 0.99 -0.36 0.00 0.00 175.35 176.73 2kxy s THR 68 N -0.95 4.47 -0.30 3.43 2.01 -1.26 -3.69 115.64 119.36 2kxy s THR 68 Ca -0.10 1.92 -0.05 0.00 0.31 0.00 0.00 61.69 63.77 2kxy s THR 68 Cb -0.05 -4.25 0.03 0.00 0.01 0.00 0.00 72.50 68.24 2kxy s THR 68 CO 0.03 0.38 0.05 -0.76 -0.69 0.00 0.00 174.62 173.63 2kxy s LEU 69 N -0.34 3.83 -0.04 4.42 1.43 -1.23 -5.01 118.68 121.75 2kxy s LEU 69 Ca 0.43 -0.92 -0.30 0.00 -1.03 0.00 0.00 54.13 52.30 2kxy s LEU 69 Cb -0.23 -1.81 -0.04 0.00 0.03 0.00 0.00 46.19 44.14 2kxy s LEU 69 CO 0.28 -0.22 1.18 -0.70 0.23 0.00 0.00 176.35 177.12 2kxy s GLU 70 N 1.41 4.38 -0.19 1.70 2.56 -1.26 -4.28 118.70 123.01 2kxy s GLU 70 Ca -0.00 1.66 -0.07 0.00 0.00 0.00 0.00 54.97 56.56 2kxy s GLU 70 Cb -0.18 -3.52 -0.04 0.00 2.00 0.00 0.00 34.13 32.40 2kxy s GLU 70 CO 0.01 -0.39 0.06 -0.51 -0.56 0.00 0.00 175.26 173.86 2kxy s LEU 71 N 1.95 3.69 0.00 2.70 1.43 -0.83 -5.07 118.68 122.56 2kxy s LEU 71 Ca 0.56 0.01 0.03 0.00 -1.03 0.00 0.00 54.13 53.69 2kxy s LEU 71 Cb -0.25 -1.94 -0.01 0.00 0.03 0.00 0.00 46.19 44.02 2kxy s LEU 71 CO 0.23 0.13 -0.09 -1.59 0.23 0.00 0.00 176.35 175.26 2kxy s LYS 72 N 0.61 0.71 -0.02 1.70 -2.85 -1.26 -4.81 119.74 113.81 2kxy s LYS 72 Ca 0.03 -0.40 -0.03 0.00 -1.00 0.00 0.00 55.97 54.57 2kxy s LYS 72 Cb -0.13 -0.67 0.01 0.00 -2.06 0.00 0.00 37.83 34.97 2kxy s LYS 72 CO 0.01 0.18 0.08 0.00 0.10 0.00 0.00 175.35 175.72 2kxy s ALA 73 N -0.38 -0.19 0.05 0.59 0.00 -1.26 -5.09 121.76 115.47 2kxy s ALA 73 Ca 0.02 0.13 -0.25 0.00 0.00 0.00 0.00 51.96 51.86 2kxy s ALA 73 Cb -0.04 -0.09 -0.06 0.00 0.00 0.00 0.00 23.12 22.93 2kxy s ALA 73 CO -0.00 -0.06 0.75 -1.83 0.00 0.00 0.00 175.76 174.62 2kxy s GLU 74 N -0.21 4.48 0.00 0.00 -1.05 -1.26 -3.77 118.70 116.89 2kxy s GLU 74 Ca -0.03 1.04 0.00 0.00 -0.15 0.00 0.00 54.97 55.83 2kxy s GLU 74 Cb -0.02 -3.36 0.00 0.00 -0.44 0.00 0.00 34.13 30.31 2kxy s GLU 74 CO 0.00 0.30 0.00 0.41 0.95 0.00 0.00 175.26 176.92 2kxy n GLY 75 N 2.36 1.63 3.23 -3.83 0.00 -1.26 -5.00 105.19 102.32 2kxy n GLY 75 Ca -0.03 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 45.86 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 -2.59 0.86 -0.29 1.61 -7.23 -1.25 -4.43 120.40 107.08 2kxy s VAL 76 Ca 0.00 -1.99 -0.05 0.00 -1.81 0.00 0.00 61.98 58.12 2kxy s VAL 76 Cb 0.00 -1.91 0.02 0.00 0.56 0.00 0.00 36.38 35.05 2kxy s VAL 76 CO 0.00 -0.67 0.05 -0.89 -0.31 0.00 0.00 175.10 173.28 2kxy s THR 77 N -3.53 3.64 -0.06 5.32 2.01 -0.24 -4.60 115.64 118.18 2kxy s THR 77 Ca 0.18 -0.89 -0.19 0.00 0.31 0.00 0.00 61.69 61.10 2kxy s THR 77 Cb 0.05 -2.92 -0.05 0.00 0.01 0.00 0.00 72.50 69.59 2kxy s THR 77 CO 0.00 0.04 0.54 -0.69 -0.69 0.00 0.00 174.62 173.83 2kxy s VAL 78 N 1.43 5.06 -0.22 3.82 1.01 -1.26 -2.49 120.40 127.74 2kxy s VAL 78 Ca 0.01 1.10 -0.20 0.00 0.00 0.00 0.00 61.98 62.89 2kxy s VAL 78 Cb -0.18 -3.87 0.06 0.00 0.00 0.00 0.00 36.38 32.39 2kxy s VAL 78 CO 0.01 0.37 0.59 0.00 0.00 0.00 0.00 175.10 176.07 2kxy s GLN 79 N 0.21 0.69 0.16 2.72 -2.07 -1.13 -4.31 119.66 115.94 2kxy s GLN 79 Ca 0.29 0.83 0.20 0.00 -1.82 0.00 0.00 55.36 54.86 2kxy s GLN 79 Cb -0.17 0.33 0.84 0.00 -1.09 0.00 0.00 33.01 32.93 2kxy s GLN 79 CO 0.14 -0.08 1.61 -0.35 -1.32 0.00 0.00 175.29 175.28 2kxy n PRO 80 N 2.80 0.12 -1.77 9.60 -0.04 -1.26 -3.80 135.00 140.66 2kxy n PRO 80 Ca -0.14 0.37 -0.19 0.00 -0.04 0.00 0.00 63.50 63.50 2kxy n PRO 80 Cb 0.56 -1.74 -0.06 0.00 -0.04 0.00 0.00 33.50 32.22 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 -1.97 -5.39 -4.05 3.54 3.41 -1.26 -4.96 113.62 102.94 2kxy n SER 81 Ca 0.02 0.35 -0.20 0.00 -0.26 0.00 0.00 58.87 58.79 2kxy n SER 81 Cb 0.20 -4.56 -0.15 0.00 -0.26 0.00 0.00 64.21 59.44 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 -2.78 0.83 0.04 6.66 -4.23 -1.26 -1.96 115.64 112.93 2kxy s THR 82 Ca 0.00 -0.45 -0.16 0.00 -1.18 0.00 0.00 61.69 59.90 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 0.23 0.35 0.68 -0.54 0.00 0.00 174.62 175.35 2kxy s VAL 83 N -0.24 0.07 -0.16 2.29 -7.23 -1.26 -5.04 120.40 108.82 2kxy s VAL 83 Ca 0.04 -0.56 -0.11 0.00 -1.81 0.00 0.00 61.98 59.54 2kxy s VAL 83 Cb -0.04 -0.91 -0.05 0.00 0.56 0.00 0.00 36.38 35.94 2kxy s VAL 83 CO -0.00 -0.31 0.20 -0.54 -0.31 0.00 0.00 175.10 174.14 2kxy s LYS 84 N -2.38 4.03 -0.07 4.82 1.02 -1.26 -3.54 119.74 122.36 2kxy s LYS 84 Ca -0.06 -0.07 0.03 0.00 0.02 0.00 0.00 55.97 55.89 2kxy s LYS 84 Cb -0.01 -3.36 0.01 0.00 -0.52 0.00 0.00 37.83 33.95 2kxy s LYS 84 CO -0.02 0.41 -0.14 0.08 -0.92 0.00 0.00 175.35 174.76 2kxy s VAL 85 N 0.00 1.25 -0.20 3.17 1.01 -1.24 -4.13 120.40 120.26 2kxy s VAL 85 Ca 0.13 -0.55 -0.06 0.00 0.00 0.00 0.00 61.98 61.50 2kxy s VAL 85 Cb -0.12 -1.13 -0.03 0.00 0.00 0.00 0.00 36.38 35.10 2kxy s VAL 85 CO 0.02 0.38 0.02 0.20 0.00 0.00 0.00 175.10 175.72 2kxy s ASN 86 N 0.59 4.99 -0.34 3.32 0.01 -1.18 -2.89 114.94 119.44 2kxy s ASN 86 Ca -0.14 -0.16 -0.07 0.00 -0.71 0.00 0.00 52.86 51.78 2kxy s ASN 86 Cb -0.16 -1.86 0.04 0.00 0.41 0.00 0.00 41.25 39.69 2kxy s ASN 86 CO 0.04 0.07 0.12 -0.76 -1.51 0.00 0.00 177.10 175.06 2kxy s LEU 87 N 0.98 4.39 -0.14 0.60 1.43 -0.52 -2.89 118.68 122.52 2kxy s LEU 87 Ca 0.02 -1.17 -0.19 0.00 -1.03 0.00 0.00 54.13 51.76 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 0.02 -0.34 0.52 -0.54 0.23 0.00 0.00 176.35 176.24 2kxy s LYS 88 N 1.40 4.31 -0.17 1.70 1.02 -0.75 -2.88 119.74 124.37 2kxy s LYS 88 Ca -0.01 0.50 -0.07 0.00 0.02 0.00 0.00 55.97 56.41 2kxy s LYS 88 Cb -0.20 -3.47 -0.04 0.00 -0.52 0.00 0.00 37.83 33.60 2kxy s LYS 88 CO 0.03 0.05 0.08 0.08 -0.92 0.00 0.00 175.35 174.67 2kxy s VAL 89 N 0.95 4.96 -0.30 3.17 1.01 -1.26 -2.49 120.40 126.44 2kxy s VAL 89 Ca 0.27 0.02 -0.12 0.00 0.00 0.00 0.00 61.98 62.15 2kxy s VAL 89 Cb -0.16 -3.22 -0.04 0.00 0.00 0.00 0.00 36.38 32.97 2kxy s VAL 89 CO 0.11 0.49 0.25 -0.89 0.00 0.00 0.00 175.10 175.05 2kxy s THR 90 N 0.12 5.27 0.17 3.92 2.01 -0.90 -4.82 115.64 121.41 2kxy s THR 90 Ca 0.06 0.10 -0.30 0.00 0.31 0.00 0.00 61.69 61.86 2kxy s THR 90 Cb -0.12 -3.64 -0.08 0.00 0.01 0.00 0.00 72.50 68.68 2kxy s THR 90 CO 0.00 0.13 1.13 -1.10 -0.69 0.00 0.00 174.62 174.09 2kxy s GLN 91 N 1.82 4.56 0.06 4.92 -1.52 -1.26 -1.28 119.66 126.96 2kxy s GLN 91 Ca 0.08 1.76 -0.19 0.00 -1.95 0.00 0.00 55.36 55.06 2kxy s GLN 91 Cb -0.16 -3.27 -0.06 0.00 -0.22 0.00 0.00 33.01 29.29 2kxy s GLN 91 CO 0.11 0.02 0.55 0.21 -0.25 0.00 0.00 175.29 175.92 2kxy s LYS 92 N -0.26 4.16 -0.36 2.91 2.20 0.62 -4.69 119.74 124.33 2kxy s LYS 92 Ca 0.51 0.69 0.13 0.00 -0.36 0.00 0.00 55.97 56.94 2kxy s LYS 92 Cb -0.30 -3.24 0.42 0.00 -1.51 0.00 0.00 37.83 33.20 2kxy s LYS 92 CO 0.35 0.64 1.26 1.47 -0.36 0.00 0.00 175.35 178.71 2kxy n LEU 93 N 1.76 -0.70 -3.83 5.43 -0.00 -1.26 -4.97 117.00 113.44 2kxy n LEU 93 Ca -0.11 -3.47 -0.10 0.00 -0.00 0.00 0.00 56.01 52.34 2kxy n LEU 93 Cb 0.51 0.17 -0.06 0.00 -0.00 0.00 0.00 43.42 44.04 2kxy n LEU 93 CO 0.41 1.72 0.06 -1.83 -0.00 0.00 0.00 177.39 177.75 2kxy s GLU 94 N -0.99 1.12 -0.04 1.47 -1.05 -1.26 -5.18 118.70 112.76 2kxy s GLU 94 Ca 0.22 -0.97 -0.19 0.00 -0.15 0.00 0.00 54.97 53.88 2kxy s GLU 94 Cb 0.42 0.42 0.04 0.00 -0.44 0.00 0.00 34.13 34.56 2kxy s GLU 94 CO -0.06 -0.42 0.43 -1.01 0.95 0.00 0.00 175.26 175.15 2kxy s HIS 95 N -3.89 -0.35 -2.00 4.83 3.76 -1.26 -5.02 115.29 111.36 2kxy s HIS 95 Ca 0.10 0.63 0.07 0.00 -0.15 0.00 0.00 55.06 55.71 2kxy s HIS 95 Cb 0.02 0.19 0.42 0.00 1.11 0.00 0.00 32.58 34.33 2kxy s HIS 95 CO -0.05 -0.43 1.04 0.72 -0.85 0.00 0.00 174.74 175.17 2kxy n HIS 96 N 1.37 0.00 -2.45 1.40 8.25 -1.26 -4.94 115.22 117.59 2kxy n HIS 96 Ca -0.20 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.24 2kxy n HIS 96 Cb 0.56 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.66 2kxy n HIS 96 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 2kxy n HIS 97 N -0.65 -4.04 -0.32 4.41 8.25 -1.26 -4.83 115.22 116.77 2kxy n HIS 97 Ca 0.05 2.39 0.02 0.00 -0.26 0.00 0.00 57.72 59.92 2kxy n HIS 97 Cb 0.02 -3.47 0.16 0.00 1.12 0.00 0.00 29.99 27.83 2kxy n HIS 97 CO 0.00 0.00 0.00 1.12 0.64 0.00 0.00 176.34 178.10 2kxy h HIS 98 N 4.28 1.02 -2.18 4.41 2.07 -2.05 -3.39 115.15 119.31 2kxy h HIS 98 Ca -0.19 0.03 -0.58 0.00 -2.85 0.00 0.00 60.37 56.78 2kxy h HIS 98 Cb 0.44 -0.33 -0.00 0.00 2.57 0.00 0.00 27.41 30.09 2kxy h HIS 98 CO 0.00 0.50 1.41 -1.58 -3.07 0.00 0.00 177.93 175.19 2kxy s HIS 99 N -6.05 1.32 -2.00 6.12 5.65 -1.26 -5.32 115.29 113.75 2kxy s HIS 99 Ca -0.12 0.41 0.07 0.00 0.25 0.00 0.00 55.06 55.67 2kxy s HIS 99 Cb 0.19 -4.00 0.44 0.00 -1.18 0.00 0.00 32.58 28.03 2kxy s HIS 99 CO 0.79 -4.07 0.90 0.72 -0.65 0.00 0.00 174.74 172.43