#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2cry s SER 2 N 0.00 0.03 -0.10 1.61 0.15 -1.26 -5.17 113.70 108.97 2cry s SER 2 Ca 0.00 -1.01 -0.04 0.00 0.70 0.00 0.00 55.95 55.60 2cry s SER 2 Cb 0.00 0.61 0.05 0.00 -1.71 0.00 0.00 66.02 64.97 2cry s SER 2 CO 0.00 -1.19 0.21 -0.55 1.20 0.00 0.00 173.24 172.91 2cry s SER 3 N -3.05 0.12 1.27 5.45 0.15 -1.26 -5.16 113.70 111.23 2cry s SER 3 Ca 0.23 0.45 -0.20 0.00 0.70 0.00 0.00 55.95 57.13 2cry s SER 3 Cb -0.01 0.40 0.31 0.00 -1.71 0.00 0.00 66.02 65.01 2cry s SER 3 CO 0.10 -0.20 1.04 -0.83 1.20 0.00 0.00 173.24 174.56 2cry s GLY 4 N 1.73 1.52 -0.25 9.45 0.00 -1.26 -5.07 107.32 113.45 2cry s GLY 4 Ca -0.04 -0.85 -0.05 0.00 0.00 0.00 0.00 44.72 43.78 2cry s GLY 4 CO -0.07 0.06 0.47 -0.56 0.00 0.00 0.00 173.10 173.00 2cry s SER 5 N -3.56 -0.42 0.10 1.64 0.01 -1.26 -5.15 113.70 105.06 2cry s SER 5 Ca 0.70 0.79 -0.19 0.00 1.31 0.00 0.00 55.95 58.56 2cry s SER 5 Cb -0.12 1.55 -0.07 0.00 0.21 0.00 0.00 66.02 67.59 2cry s SER 5 CO 0.57 -0.26 0.59 -0.55 0.41 0.00 0.00 173.24 174.01 2cry s SER 6 N 2.67 7.05 -0.91 2.44 0.15 -1.26 -4.99 113.70 118.86 2cry s SER 6 Ca 0.07 1.28 -0.03 0.00 0.70 0.00 0.00 55.95 57.97 2cry s SER 6 Cb -0.14 -2.36 0.24 0.00 -1.71 0.00 0.00 66.02 62.05 2cry s SER 6 CO -0.16 0.23 2.19 0.61 1.20 0.00 0.00 173.24 177.30 2cry n GLY 7 N 1.50 5.41 3.29 9.45 0.00 -1.26 -4.93 105.19 118.65 2cry n GLY 7 Ca -0.09 -2.31 -0.16 0.00 0.00 0.00 0.00 46.02 43.46 2cry n GLY 7 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 2cry s THR 8 N -3.57 0.00 -0.07 2.61 -4.23 -1.26 -5.16 115.64 103.96 2cry s THR 8 Ca 0.50 -1.95 0.05 0.00 -1.18 0.00 0.00 61.69 59.11 2cry s THR 8 Cb 0.31 -2.51 -0.01 0.00 1.34 0.00 0.00 72.50 71.63 2cry s THR 8 CO -0.23 0.00 -0.24 -0.76 -0.54 0.00 0.00 174.62 172.85 2cry s LEU 9 N -3.29 2.05 0.05 4.79 2.01 -1.26 -5.13 118.68 117.90 2cry s LEU 9 Ca 0.39 -0.50 0.02 0.00 0.01 0.00 0.00 54.13 54.04 2cry s LEU 9 Cb 0.03 -1.33 -0.03 0.00 0.01 0.00 0.00 46.19 44.88 2cry s LEU 9 CO 0.22 0.21 -0.07 0.28 1.01 0.00 0.00 176.35 178.00 2cry s THR 10 N 0.01 0.50 0.09 5.49 -1.32 -1.26 -5.17 115.64 113.98 2cry s THR 10 Ca -0.08 -1.19 -0.01 0.00 -1.21 0.00 0.00 61.69 59.20 2cry s THR 10 Cb -0.15 -0.73 -0.04 0.00 -1.51 0.00 0.00 72.50 70.07 2cry s THR 10 CO 0.05 -0.48 0.02 0.68 -2.21 0.00 0.00 174.62 172.69 2cry s VAL 11 N -1.75 0.16 -0.06 5.08 -7.23 -1.26 -5.16 120.40 110.18 2cry s VAL 11 Ca -0.07 -1.84 0.03 0.00 -1.81 0.00 0.00 61.98 58.29 2cry s VAL 11 Cb -0.08 -1.78 0.01 0.00 0.56 0.00 0.00 36.38 35.10 2cry s VAL 11 CO -0.01 -0.72 -0.14 0.20 -0.31 0.00 0.00 175.10 174.12 2cry s ASN 12 N -2.98 1.98 0.00 4.85 0.01 -1.25 -4.37 114.94 113.17 2cry s ASN 12 Ca 0.15 -0.33 0.00 0.00 -0.71 0.00 0.00 52.86 51.97 2cry s ASN 12 Cb 0.08 -0.81 0.00 0.00 0.41 0.00 0.00 41.25 40.93 2cry s ASN 12 CO -0.04 0.08 0.00 0.61 -1.51 0.00 0.00 177.10 176.24 2cry n GLY 13 N 3.59 1.40 3.72 0.66 0.00 -1.08 -4.92 105.19 108.57 2cry n GLY 13 Ca -0.21 -0.50 -0.30 0.00 0.00 0.00 0.00 46.02 45.01 2cry n GLY 13 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cry s PRO 14 N 1.40 1.32 0.38 1.61 0.04 -1.26 -4.22 135.00 134.27 2cry s PRO 14 Ca 0.00 0.84 -0.26 0.00 0.04 0.00 0.00 61.00 61.61 2cry s PRO 14 Cb 0.00 -1.81 -0.09 0.00 0.04 0.00 0.00 34.50 32.64 2cry s PRO 14 CO 0.00 -2.20 1.20 -1.25 0.04 0.00 0.00 177.00 174.78 2cry s PRO 15 N -4.94 4.14 -0.32 0.56 0.04 -1.26 -4.54 135.00 128.68 2cry s PRO 15 Ca 0.63 1.92 0.01 0.00 0.04 0.00 0.00 61.00 63.61 2cry s PRO 15 Cb -0.18 -2.78 0.10 0.00 0.04 0.00 0.00 34.50 31.68 2cry s PRO 15 CO 0.57 -0.27 0.07 0.42 0.04 0.00 0.00 177.00 177.83 2cry s ILE 16 N -1.34 1.45 -0.83 0.56 1.01 -1.26 -4.56 121.20 116.23 2cry s ILE 16 Ca 0.55 -1.76 -0.25 0.00 0.00 0.00 0.00 60.65 59.19 2cry s ILE 16 Cb -0.33 -2.07 0.04 0.00 0.01 0.00 0.00 42.46 40.11 2cry s ILE 16 CO 0.42 -0.62 1.32 -0.63 0.00 0.00 0.00 174.94 175.43 2cry s ILE 17 N 1.33 3.83 0.00 2.92 1.01 -1.26 -0.57 121.20 128.47 2cry s ILE 17 Ca 0.10 -0.05 -0.02 0.00 0.00 0.00 0.00 60.65 60.67 2cry s ILE 17 Cb -0.18 -4.95 -0.01 0.00 0.01 0.00 0.00 42.46 37.32 2cry s ILE 17 CO -0.18 -1.86 1.04 -1.28 0.00 0.00 0.00 174.94 172.66 2cry h SER 18 N 9.91 -0.09 -5.71 3.58 0.87 -1.63 -3.47 113.55 117.01 2cry h SER 18 Ca -0.11 0.01 0.30 0.00 -1.23 0.00 0.00 61.79 60.76 2cry h SER 18 Cb 1.04 0.03 -0.11 0.00 -0.44 0.00 0.00 62.40 62.91 2cry h SER 18 CO 1.32 -0.05 0.78 -0.94 -0.53 0.00 0.00 176.83 177.41 2cry s SER 19 N -2.30 -0.07 -0.07 6.23 1.04 -1.21 -5.01 113.70 112.30 2cry s SER 19 Ca -0.01 -0.19 0.01 0.00 0.48 0.00 0.00 55.95 56.24 2cry s SER 19 Cb 0.00 0.22 -0.03 0.00 0.10 0.00 0.00 66.02 66.31 2cry s SER 19 CO 0.04 -0.40 -0.07 0.42 0.98 0.00 0.00 173.24 174.20 2cry s THR 20 N -2.54 3.65 0.00 2.02 -4.23 -1.26 0.12 115.64 113.40 2cry s THR 20 Ca 0.14 -0.50 -0.04 0.00 -1.18 0.00 0.00 61.69 60.12 2cry s THR 20 Cb 0.04 -2.49 -0.17 0.00 1.34 0.00 0.00 72.50 71.22 2cry s THR 20 CO -0.03 0.59 2.89 1.67 -0.54 0.00 0.00 174.62 179.20 2cry n GLN 21 N 2.35 1.55 -1.02 3.99 -0.06 0.40 -4.92 117.38 119.68 2cry n GLN 21 Ca -0.18 -0.61 -0.33 0.00 -2.00 0.00 0.00 57.00 53.88 2cry n GLN 21 Cb 0.53 -1.65 -0.00 0.00 -4.06 0.00 0.00 30.24 25.06 2cry n GLN 21 CO 0.00 0.00 0.00 0.25 -0.20 0.00 0.00 177.06 177.11 2cry n THR 22 N 2.19 0.55 -4.22 1.69 -2.24 -1.26 -4.55 114.28 106.44 2cry n THR 22 Ca 0.26 -0.39 -0.14 0.00 -2.27 0.00 0.00 64.05 61.52 2cry n THR 22 Cb 0.72 0.00 -0.10 0.00 -2.10 0.00 0.00 70.33 68.86 2cry n THR 22 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2cry s GLN 23 N -0.78 1.31 -0.58 -0.78 1.03 -1.26 -5.05 119.66 113.55 2cry s GLN 23 Ca 0.46 -1.71 -0.25 0.00 0.04 0.00 0.00 55.36 53.91 2cry s GLN 23 Cb -0.51 0.27 0.04 0.00 0.03 0.00 0.00 33.01 32.84 2cry s GLN 23 CO 0.49 -0.44 1.00 -1.01 -2.54 0.00 0.00 175.29 172.79 2cry s HIS 24 N -4.02 2.72 -1.03 9.60 3.76 -1.26 -4.70 115.29 120.37 2cry s HIS 24 Ca 0.39 -0.03 -0.20 0.00 -0.15 0.00 0.00 55.06 55.08 2cry s HIS 24 Cb 0.06 -4.19 0.10 0.00 1.11 0.00 0.00 32.58 29.66 2cry s HIS 24 CO 0.15 -1.46 1.34 0.00 -0.85 0.00 0.00 174.74 173.92 2cry s ALA 25 N 4.20 3.21 1.02 -1.40 0.00 -1.26 -4.82 121.76 122.71 2cry s ALA 25 Ca 0.31 -2.68 -0.18 0.00 0.00 0.00 0.00 51.96 49.41 2cry s ALA 25 Cb -0.12 -4.29 0.06 0.00 0.00 0.00 0.00 23.12 18.77 2cry s ALA 25 CO 0.19 -3.21 -0.23 1.28 0.00 0.00 0.00 175.76 173.78 2cry n LEU 26 N 7.44 -2.15 -2.34 0.00 7.99 -1.26 -4.71 117.00 121.97 2cry n LEU 26 Ca 0.31 -0.18 -0.17 0.00 -0.01 0.00 0.00 56.01 55.96 2cry n LEU 26 Cb 0.49 -0.77 -0.13 0.00 -0.11 0.00 0.00 43.42 42.90 2cry n LEU 26 CO 0.60 -2.94 1.97 0.00 -1.51 0.00 0.00 177.39 175.50 2cry n HIS 27 N -4.15 0.55 0.00 -1.77 1.44 -1.26 -3.43 115.22 106.59 2cry n HIS 27 Ca 0.02 -1.78 0.00 0.00 -2.01 0.00 0.00 57.72 53.95 2cry n HIS 27 Cb 0.53 -1.73 0.00 0.00 0.12 0.00 0.00 29.99 28.91 2cry n HIS 27 CO 0.00 0.00 0.00 0.41 -2.81 0.00 0.00 176.34 173.94 2cry n GLY 28 N 2.79 0.30 3.65 -1.39 0.00 -1.26 -5.07 105.19 104.21 2cry n GLY 28 Ca 0.48 -0.02 -0.30 0.00 0.00 0.00 0.00 46.02 46.19 2cry n GLY 28 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2cry s GLU 29 N 0.00 -0.53 -0.26 1.61 0.41 -1.22 -4.86 118.70 113.85 2cry s GLU 29 Ca 0.00 0.08 -0.15 0.00 -0.41 0.00 0.00 54.97 54.49 2cry s GLU 29 Cb 0.00 -1.66 -0.04 0.00 -1.78 0.00 0.00 34.13 30.65 2cry s GLU 29 CO 0.00 -3.28 0.37 0.15 -0.49 0.00 0.00 175.26 172.01 2cry s LYS 30 N -5.31 4.04 -1.02 1.61 1.02 -1.26 -4.35 119.74 114.47 2cry s LYS 30 Ca 0.69 0.06 -0.24 0.00 0.02 0.00 0.00 55.97 56.51 2cry s LYS 30 Cb -0.12 -3.64 -0.05 0.00 -0.52 0.00 0.00 37.83 33.50 2cry s LYS 30 CO 0.56 -0.24 1.90 0.20 -0.92 0.00 0.00 175.35 176.86 2cry s GLY 31 N 1.54 0.30 0.07 -3.33 0.00 -1.21 -4.71 107.32 99.97 2cry s GLY 31 Ca 0.15 -1.82 -0.22 0.00 0.00 0.00 0.00 44.72 42.83 2cry s GLY 31 CO 0.09 3.43 0.66 1.62 0.00 0.00 0.00 173.10 178.90 2cry s GLN 32 N 6.59 4.37 -0.29 2.90 0.74 -1.25 -3.44 119.66 129.27 2cry s GLN 32 Ca 0.67 0.89 -0.02 0.00 0.05 0.00 0.00 55.36 56.95 2cry s GLN 32 Cb -0.04 -3.30 0.09 0.00 1.10 0.00 0.00 33.01 30.87 2cry s GLN 32 CO 0.04 0.48 0.10 0.42 -0.55 0.00 0.00 175.29 175.77 2cry s ILE 33 N -0.65 0.56 -0.59 -2.34 1.01 -1.03 -4.20 121.20 113.96 2cry s ILE 33 Ca 0.33 -1.10 -0.26 0.00 0.00 0.00 0.00 60.65 59.63 2cry s ILE 33 Cb -0.20 -1.38 0.04 0.00 0.01 0.00 0.00 42.46 40.93 2cry s ILE 33 CO 0.21 -0.62 1.06 -0.75 0.00 0.00 0.00 174.94 174.84 2cry s LYS 34 N 1.79 3.35 -0.65 2.79 2.20 -1.26 -2.73 119.74 125.23 2cry s LYS 34 Ca 0.08 -0.16 -0.26 0.00 -0.36 0.00 0.00 55.97 55.27 2cry s LYS 34 Cb -0.17 -4.07 0.04 0.00 -1.51 0.00 0.00 37.83 32.12 2cry s LYS 34 CO -0.26 -1.65 1.12 0.00 -0.36 0.00 0.00 175.35 174.20 2cry s PHE 36 N 4.84 1.55 -0.46 0.00 0.40 0.33 -3.07 117.98 121.58 2cry s PHE 36 Ca 0.33 1.27 -0.22 0.00 -0.60 0.00 0.00 56.93 57.71 2cry s PHE 36 Cb -0.11 -3.74 0.03 0.00 0.51 0.00 0.00 43.02 39.71 2cry s PHE 36 CO 0.17 -1.36 0.74 0.42 0.70 0.00 0.00 175.22 175.88 2cry s ILE 37 N 12.87 4.70 -0.25 0.64 1.01 -0.64 -1.48 121.20 138.05 2cry s ILE 37 Ca 0.78 0.27 0.00 0.00 0.00 0.00 0.00 60.65 61.70 2cry s ILE 37 Cb -0.07 -4.30 0.25 0.00 0.01 0.00 0.00 42.46 38.35 2cry s ILE 37 CO 0.08 -0.71 1.74 0.54 0.00 0.00 0.00 174.94 176.60 2cry n ARG 38 N 6.59 1.66 -2.31 2.79 1.74 0.27 -0.35 116.66 127.05 2cry n ARG 38 Ca 0.01 -1.41 -0.42 0.00 -0.77 0.00 0.00 57.85 55.26 2cry n ARG 38 Cb 0.48 -1.55 -0.03 0.00 -1.02 0.00 0.00 32.46 30.33 2cry n ARG 38 CO 0.00 0.00 0.00 -1.12 -1.52 0.00 0.00 177.63 174.99 2cry s SER 39 N 0.15 6.99 -0.28 0.55 0.01 -1.25 -4.41 113.70 115.45 2cry s SER 39 Ca 0.27 2.21 0.01 0.00 1.31 0.00 0.00 55.95 59.75 2cry s SER 39 Cb 0.22 -2.59 0.17 0.00 0.21 0.00 0.00 66.02 64.03 2cry s SER 39 CO 0.02 -0.50 0.48 -0.89 0.41 0.00 0.00 173.24 172.76 2cry s THR 40 N 0.66 -0.79 1.01 1.44 2.01 -1.26 -3.63 115.64 115.08 2cry s THR 40 Ca 0.59 -0.11 -0.13 0.00 0.31 0.00 0.00 61.69 62.35 2cry s THR 40 Cb -0.33 -0.95 0.20 0.00 0.01 0.00 0.00 72.50 71.43 2cry s THR 40 CO 0.33 -0.12 1.09 -2.16 -0.69 0.00 0.00 174.62 173.07 2cry s PRO 41 N 2.68 0.30 0.80 4.92 0.04 -1.26 -2.62 135.00 139.86 2cry s PRO 41 Ca 0.13 0.48 -0.11 0.00 0.04 0.00 0.00 61.00 61.54 2cry s PRO 41 Cb -0.13 -1.73 0.08 0.00 0.04 0.00 0.00 34.50 32.76 2cry s PRO 41 CO -0.23 -2.81 1.09 -1.25 0.04 0.00 0.00 177.00 173.84 2cry s PRO 42 N -4.97 2.00 0.50 0.56 0.04 -1.24 -4.70 135.00 127.20 2cry s PRO 42 Ca 0.66 1.08 -0.21 0.00 0.04 0.00 0.00 61.00 62.56 2cry s PRO 42 Cb -0.19 -1.87 -0.07 0.00 0.04 0.00 0.00 34.50 32.41 2cry s PRO 42 CO 0.58 -1.80 1.15 -1.25 0.04 0.00 0.00 177.00 175.72 2cry s PRO 43 N -4.91 3.56 0.45 0.56 0.04 -1.26 -4.88 135.00 128.55 2cry s PRO 43 Ca 0.62 1.69 0.25 0.00 0.04 0.00 0.00 61.00 63.60 2cry s PRO 43 Cb -0.17 -2.20 0.67 0.00 0.04 0.00 0.00 34.50 32.84 2cry s PRO 43 CO 0.56 -0.70 1.72 -0.44 0.04 0.00 0.00 177.00 178.19 2cry h ASP 44 N 1.62 0.00 -5.06 6.66 3.32 0.16 -3.46 116.42 119.67 2cry h ASP 44 Ca -0.50 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.46 2cry h ASP 44 Cb 1.25 0.00 -0.17 0.00 0.22 0.00 0.00 39.33 40.64 2cry h ASP 44 CO 0.59 0.11 -0.24 -0.60 -1.72 0.00 0.00 179.24 177.37 2cry s ARG 45 N -3.37 0.82 -0.12 3.56 3.52 -0.88 -5.01 118.95 117.47 2cry s ARG 45 Ca 0.04 -0.51 -0.14 0.00 -0.13 0.00 0.00 55.73 54.98 2cry s ARG 45 Cb 0.07 0.36 0.04 0.00 -1.56 0.00 0.00 34.95 33.85 2cry s ARG 45 CO 0.64 -0.27 0.38 0.42 -0.81 0.00 0.00 175.30 175.67 2cry s ILE 46 N -2.61 0.01 0.02 4.11 1.01 -1.26 -0.85 121.20 121.62 2cry s ILE 46 Ca -0.05 -0.10 -0.00 0.00 0.00 0.00 0.00 60.65 60.50 2cry s ILE 46 Cb -0.01 -0.57 -0.02 0.00 0.01 0.00 0.00 42.46 41.87 2cry s ILE 46 CO -0.04 -0.05 -0.02 0.00 0.00 0.00 0.00 174.94 174.83 2cry s ALA 47 N -0.15 0.08 -0.50 9.38 0.00 -0.41 -4.48 121.76 125.69 2cry s ALA 47 Ca -0.03 -0.46 -0.01 0.00 0.00 0.00 0.00 51.96 51.46 2cry s ALA 47 Cb -0.03 0.12 0.13 0.00 0.00 0.00 0.00 23.12 23.34 2cry s ALA 47 CO 0.02 -0.13 0.28 -1.58 0.00 0.00 0.00 175.76 174.34 2cry s TRP 48 N -1.20 3.47 -0.06 0.00 0.52 0.83 -2.09 118.94 120.42 2cry s TRP 48 Ca -0.13 -2.76 0.04 0.00 0.02 0.00 0.00 56.10 53.27 2cry s TRP 48 Cb -0.08 -3.10 -0.02 0.00 -1.15 0.00 0.00 33.47 29.12 2cry s TRP 48 CO -0.01 -0.88 -0.17 -1.54 0.02 0.00 0.00 176.95 174.38 2cry s SER 49 N 0.88 3.77 -0.02 2.95 1.04 -0.77 -1.88 113.70 119.67 2cry s SER 49 Ca 0.13 -0.30 -0.04 0.00 0.48 0.00 0.00 55.95 56.22 2cry s SER 49 Cb -0.22 -0.95 -0.01 0.00 0.10 0.00 0.00 66.02 64.94 2cry s SER 49 CO -0.04 0.29 -0.08 -2.67 0.98 0.00 0.00 173.24 171.73 2cry n TRP 50 N 2.67 0.00 0.00 5.02 2.14 -1.19 -1.21 117.44 124.87 2cry n TRP 50 Ca -0.17 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.40 2cry n TRP 50 Cb 0.52 -0.11 0.00 0.00 -0.81 0.00 0.00 31.31 30.91 2cry n TRP 50 CO 0.00 0.00 0.00 1.63 2.07 0.00 0.00 177.69 181.39 2cry n LYS 51 N -3.18 0.00 0.00 -2.67 4.76 -1.26 -4.71 118.16 111.10 2cry n LYS 51 Ca -0.03 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.41 2cry n LYS 51 Cb 0.12 -0.15 0.00 0.00 -1.84 0.00 0.00 35.03 33.15 2cry n LYS 51 CO 0.00 0.00 0.00 0.39 -1.37 0.00 0.00 177.40 176.42 2cry n GLU 52 N -1.94 4.39 -3.26 1.97 4.71 -1.26 -5.06 120.64 120.19 2cry n GLU 52 Ca 0.00 0.00 -0.33 0.00 -0.01 0.00 0.00 57.16 56.82 2cry n GLU 52 Cb 0.00 -0.44 -0.06 0.00 -1.01 0.00 0.00 31.44 29.93 2cry n GLU 52 CO 0.00 0.00 0.00 -0.80 0.09 0.00 0.00 177.13 176.42 2cry s ASN 53 N -0.83 6.75 -0.21 1.62 0.01 -1.26 -5.08 114.94 115.95 2cry s ASN 53 Ca 0.00 1.14 -0.04 0.00 -0.71 0.00 0.00 52.86 53.24 2cry s ASN 53 Cb 0.00 -2.31 0.08 0.00 0.41 0.00 0.00 41.25 39.43 2cry s ASN 53 CO 0.00 -0.10 0.15 -0.69 -1.51 0.00 0.00 177.10 174.95 2cry s VAL 54 N -1.82 -0.17 -0.37 1.60 1.01 -1.26 -3.16 120.40 116.22 2cry s VAL 54 Ca 0.49 -0.26 -0.12 0.00 0.00 0.00 0.00 61.98 62.08 2cry s VAL 54 Cb -0.12 -0.69 0.02 0.00 0.00 0.00 0.00 36.38 35.59 2cry s VAL 54 CO 0.19 -0.34 0.23 -0.22 0.00 0.00 0.00 175.10 174.96 2cry s LEU 55 N 2.20 4.74 -0.03 3.92 2.96 -0.79 -4.86 118.68 126.83 2cry s LEU 55 Ca 0.05 -0.86 -0.19 0.00 -0.22 0.00 0.00 54.13 52.90 2cry s LEU 55 Cb -0.16 -2.07 -0.33 0.00 0.50 0.00 0.00 46.19 44.14 2cry s LEU 55 CO -0.16 -0.37 0.90 -0.33 -1.32 0.00 0.00 176.35 175.08 2cry h GLU 56 N 8.49 0.38 -1.56 1.98 5.08 -1.88 0.24 114.58 127.29 2cry h GLU 56 Ca -0.27 -0.64 0.26 0.00 -1.00 0.00 0.00 59.36 57.71 2cry h GLU 56 Cb 1.12 0.24 -0.16 0.00 0.50 0.00 0.00 28.75 30.45 2cry h GLU 56 CO 0.68 1.31 0.78 0.45 -1.00 0.00 0.00 179.01 181.22 2cry s SER 57 N -7.18 -0.13 0.00 1.42 0.15 -1.26 -4.61 113.70 102.09 2cry s SER 57 Ca -0.13 -0.06 0.00 0.00 0.70 0.00 0.00 55.95 56.47 2cry s SER 57 Cb 0.02 0.18 0.00 0.00 -1.71 0.00 0.00 66.02 64.51 2cry s SER 57 CO 0.86 -0.31 0.00 0.61 1.20 0.00 0.00 173.24 175.61 2cry n GLY 58 N -0.23 -0.02 2.80 9.45 0.00 -1.25 -4.88 105.19 111.06 2cry n GLY 58 Ca -0.03 -1.64 -0.25 0.00 0.00 0.00 0.00 46.02 44.10 2cry n GLY 58 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2cry s THR 59 N 0.00 0.61 -0.16 2.61 2.01 -1.26 -2.04 115.64 117.41 2cry s THR 59 Ca 0.00 -0.22 0.01 0.00 0.31 0.00 0.00 61.69 61.78 2cry s THR 59 Cb 0.00 -0.84 0.00 0.00 0.01 0.00 0.00 72.50 71.67 2cry s THR 59 CO 0.00 0.13 -0.16 -0.44 -0.69 0.00 0.00 174.62 173.46 2cry s SER 60 N 1.86 3.57 0.18 3.53 0.01 -0.21 -4.94 113.70 117.70 2cry s SER 60 Ca 0.03 -0.50 0.00 0.00 1.31 0.00 0.00 55.95 56.79 2cry s SER 60 Cb -0.14 -1.55 0.00 0.00 0.21 0.00 0.00 66.02 64.54 2cry s SER 60 CO -0.07 0.08 0.00 0.61 0.41 0.00 0.00 173.24 174.27 2cry n GLY 61 N 4.11 0.41 2.01 3.44 0.00 -1.26 0.46 105.19 114.35 2cry n GLY 61 Ca -0.19 0.51 -0.12 0.00 0.00 0.00 0.00 46.02 46.22 2cry n GLY 61 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2cry n ARG 62 N 0.00 2.58 -4.08 1.61 1.74 -1.26 -5.01 116.66 112.24 2cry n ARG 62 Ca 0.00 -3.72 -0.13 0.00 -0.77 0.00 0.00 57.85 53.23 2cry n ARG 62 Cb 0.00 -1.85 -0.11 0.00 -1.02 0.00 0.00 32.46 29.48 2cry n ARG 62 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 2cry s TYR 63 N -3.36 0.71 -0.24 -1.55 2.02 0.17 -3.17 117.35 111.93 2cry s TYR 63 Ca 0.42 -0.58 -0.02 0.00 -0.37 0.00 0.00 57.07 56.52 2cry s TYR 63 Cb 0.38 -0.42 0.12 0.00 -0.40 0.00 0.00 41.96 41.64 2cry s TYR 63 CO -0.01 -0.10 0.30 0.99 -1.57 0.00 0.00 175.55 175.16 2cry s THR 64 N -1.79 -0.45 -0.02 -0.71 2.01 -0.57 -1.04 115.64 113.06 2cry s THR 64 Ca -0.06 -0.20 -0.20 0.00 0.31 0.00 0.00 61.69 61.54 2cry s THR 64 Cb -0.07 -0.82 -0.05 0.00 0.01 0.00 0.00 72.50 71.57 2cry s THR 64 CO -0.01 -0.25 0.56 -0.69 -0.69 0.00 0.00 174.62 173.55 2cry s VAL 65 N 2.42 4.95 -0.10 3.82 1.01 -0.87 -1.16 120.40 130.47 2cry s VAL 65 Ca 0.10 1.17 -0.04 0.00 0.00 0.00 0.00 61.98 63.21 2cry s VAL 65 Cb -0.15 -3.90 0.05 0.00 0.00 0.00 0.00 36.38 32.38 2cry s VAL 65 CO -0.20 0.43 0.21 -1.61 0.00 0.00 0.00 175.10 173.93 2cry s GLU 66 N -0.20 0.13 0.00 2.72 2.02 0.27 -3.76 118.70 119.88 2cry s GLU 66 Ca 0.30 0.55 0.02 0.00 0.02 0.00 0.00 54.97 55.86 2cry s GLU 66 Cb -0.18 -0.15 -0.04 0.00 0.10 0.00 0.00 34.13 33.87 2cry s GLU 66 CO 0.16 -0.22 -0.01 0.99 0.02 0.00 0.00 175.26 176.20 2cry s THR 67 N 1.74 4.08 0.17 3.63 2.01 -1.26 0.66 115.64 126.66 2cry s THR 67 Ca -0.04 -0.64 0.04 0.00 0.31 0.00 0.00 61.69 61.36 2cry s THR 67 Cb -0.11 -2.82 -0.05 0.00 0.01 0.00 0.00 72.50 69.53 2cry s THR 67 CO -0.07 0.37 -0.07 -0.63 -0.69 0.00 0.00 174.62 173.53 2cry s ILE 68 N -1.08 1.08 -0.26 1.82 1.01 0.21 -4.94 121.20 119.04 2cry s ILE 68 Ca 0.19 -2.04 -0.06 0.00 0.00 0.00 0.00 60.65 58.74 2cry s ILE 68 Cb -0.11 -2.00 -0.01 0.00 0.01 0.00 0.00 42.46 40.35 2cry s ILE 68 CO 0.10 -0.62 0.05 -0.94 0.00 0.00 0.00 174.94 173.53 2cry s SER 69 N -3.20 4.94 0.50 3.58 1.04 -1.26 -0.15 113.70 119.15 2cry s SER 69 Ca 0.20 -0.49 0.03 0.00 0.48 0.00 0.00 55.95 56.17 2cry s SER 69 Cb 0.04 -1.86 -0.01 0.00 0.10 0.00 0.00 66.02 64.29 2cry s SER 69 CO 0.03 -0.11 0.12 0.42 0.98 0.00 0.00 173.24 174.68 2cry s THR 70 N 1.53 1.47 0.12 2.02 -4.23 -0.48 -4.94 115.64 111.13 2cry s THR 70 Ca 0.04 -1.84 -0.17 0.00 -1.18 0.00 0.00 61.69 58.54 2cry s THR 70 Cb -0.16 -2.31 -0.03 0.00 1.34 0.00 0.00 72.50 71.34 2cry s THR 70 CO 0.01 0.00 1.65 1.05 -0.54 0.00 0.00 174.62 176.80 2cry h GLU 71 N 1.24 0.51 0.00 3.99 4.11 -1.98 -2.39 114.58 120.06 2cry h GLU 71 Ca -0.42 -0.10 -0.03 0.00 0.07 0.00 0.00 59.36 58.88 2cry h GLU 71 Cb 1.30 -0.08 -0.00 0.00 0.50 0.00 0.00 28.75 30.47 2cry h GLU 71 CO 0.70 0.53 -0.12 1.05 0.07 0.00 0.00 179.01 181.24 2cry h GLU 72 N 0.40 0.00 0.00 1.06 4.11 -1.94 -3.48 114.58 114.73 2cry h GLU 72 Ca 0.11 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.54 2cry h GLU 72 Cb 0.21 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.46 2cry h GLU 72 CO -0.01 0.12 0.00 0.41 0.07 0.00 0.00 179.01 179.60 2cry n GLY 73 N -0.45 -1.07 3.56 1.06 0.00 -0.90 -3.97 105.19 103.42 2cry n GLY 73 Ca -0.01 0.39 -0.09 0.00 0.00 0.00 0.00 46.02 46.30 2cry n GLY 73 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2cry s VAL 74 N 0.00 0.00 -0.09 1.61 -7.23 0.53 -1.37 120.40 113.85 2cry s VAL 74 Ca 0.00 -1.46 -0.03 0.00 -1.81 0.00 0.00 61.98 58.68 2cry s VAL 74 Cb 0.00 -2.23 0.05 0.00 0.56 0.00 0.00 36.38 34.75 2cry s VAL 74 CO 0.00 0.00 0.15 -0.63 -0.31 0.00 0.00 175.10 174.31 2cry s ILE 75 N -4.01 -0.24 -0.57 -0.62 1.01 0.79 -1.62 121.20 115.94 2cry s ILE 75 Ca 0.24 0.33 -0.12 0.00 0.00 0.00 0.00 60.65 61.10 2cry s ILE 75 Cb -0.00 -0.30 0.14 0.00 0.01 0.00 0.00 42.46 42.31 2cry s ILE 75 CO 0.09 0.13 0.48 -0.55 0.00 0.00 0.00 174.94 175.10 2cry s SER 76 N 2.27 6.05 -0.06 3.58 0.15 -1.17 0.67 113.70 125.19 2cry s SER 76 Ca 0.03 -2.05 -0.17 0.00 0.70 0.00 0.00 55.95 54.47 2cry s SER 76 Cb -0.12 -2.11 -0.05 0.00 -1.71 0.00 0.00 66.02 62.02 2cry s SER 76 CO -0.06 -0.72 0.45 -0.89 1.20 0.00 0.00 173.24 173.22 2cry s THR 77 N 1.17 5.09 -0.21 6.45 2.01 0.21 -2.66 115.64 127.70 2cry s THR 77 Ca 0.07 0.90 0.02 0.00 0.31 0.00 0.00 61.69 62.99 2cry s THR 77 Cb -0.25 -3.77 0.04 0.00 0.01 0.00 0.00 72.50 68.53 2cry s THR 77 CO -0.01 0.45 -0.15 -0.22 -0.69 0.00 0.00 174.62 174.00 2cry s LEU 78 N -0.23 2.60 0.19 4.42 2.96 -1.10 -0.56 118.68 126.95 2cry s LEU 78 Ca 0.25 -0.94 -0.04 0.00 -0.22 0.00 0.00 54.13 53.17 2cry s LEU 78 Cb -0.16 -1.45 -0.05 0.00 0.50 0.00 0.00 46.19 45.02 2cry s LEU 78 CO 0.12 -0.09 0.42 -0.89 -1.32 0.00 0.00 176.35 174.59 2cry s THR 79 N 1.25 5.14 -0.39 3.68 2.01 -0.31 -2.47 115.64 124.55 2cry s THR 79 Ca -0.01 -0.03 0.01 0.00 0.31 0.00 0.00 61.69 61.97 2cry s THR 79 Cb -0.16 -3.67 0.12 0.00 0.01 0.00 0.00 72.50 68.81 2cry s THR 79 CO -0.09 -0.08 0.18 -0.63 -0.69 0.00 0.00 174.62 173.31 2cry s ILE 80 N -1.79 1.18 0.00 1.82 1.01 -1.22 -1.52 121.20 120.69 2cry s ILE 80 Ca 0.41 -2.10 0.00 0.00 0.00 0.00 0.00 60.65 58.97 2cry s ILE 80 Cb -0.12 -1.85 0.00 0.00 0.01 0.00 0.00 42.46 40.50 2cry s ILE 80 CO 0.26 -0.81 0.56 -1.20 0.00 0.00 0.00 174.94 173.75 2cry n SER 81 N 4.05 0.00 -4.05 3.58 7.64 -1.19 -3.36 113.62 120.30 2cry n SER 81 Ca 0.05 0.56 -0.34 0.00 1.01 0.00 0.00 58.87 60.15 2cry n SER 81 Cb 0.37 -0.20 -0.12 0.00 -1.01 0.00 0.00 64.21 63.25 2cry n SER 81 CO 0.00 0.00 0.00 0.20 -3.01 0.00 0.00 175.04 172.23 2cry s ASN 82 N -2.63 4.92 0.57 6.43 -0.87 -1.26 -4.44 114.94 117.65 2cry s ASN 82 Ca 0.00 -2.73 -0.17 0.00 -1.57 0.00 0.00 52.86 48.39 2cry s ASN 82 Cb 0.00 -1.77 -0.05 0.00 -0.02 0.00 0.00 41.25 39.42 2cry s ASN 82 CO 0.00 -0.35 1.06 -0.51 -2.57 0.00 0.00 177.10 174.73 2cry s ILE 83 N 0.12 3.71 0.08 0.60 2.07 -1.23 -5.02 121.20 121.53 2cry s ILE 83 Ca 0.15 0.88 0.04 0.00 -1.41 0.00 0.00 60.65 60.32 2cry s ILE 83 Cb -0.22 -3.37 -0.03 0.00 0.13 0.00 0.00 42.46 38.97 2cry s ILE 83 CO -0.03 -0.41 -0.12 0.68 -1.91 0.00 0.00 174.94 173.15 2cry s VAL 84 N -2.29 1.02 0.47 4.00 -7.23 -1.26 -4.76 120.40 110.36 2cry s VAL 84 Ca 0.65 -1.42 0.36 0.00 -1.81 0.00 0.00 61.98 59.76 2cry s VAL 84 Cb -0.17 -1.15 0.56 0.00 0.56 0.00 0.00 36.38 36.18 2cry s VAL 84 CO 0.33 -0.36 1.60 0.03 -0.31 0.00 0.00 175.10 176.39 2cry h ARG 85 N 4.01 0.03 -0.80 4.82 3.08 -1.97 1.13 114.38 124.69 2cry h ARG 85 Ca -0.39 -0.00 0.01 0.00 0.07 0.00 0.00 59.98 59.66 2cry h ARG 85 Cb 1.19 -0.01 -0.04 0.00 0.08 0.00 0.00 29.97 31.20 2cry h ARG 85 CO 0.45 0.02 0.52 0.00 -1.07 0.00 0.00 179.97 179.89 2cry h ALA 86 N 1.45 1.01 -1.07 0.04 0.00 -2.00 -1.94 119.26 116.75 2cry h ALA 86 Ca 0.86 -0.06 0.30 0.00 0.00 0.00 0.00 54.91 56.01 2cry h ALA 86 Cb 2.95 -0.32 -0.06 0.00 0.00 0.00 0.00 17.79 20.35 2cry h ALA 86 CO -0.32 0.43 0.74 -0.44 0.00 0.00 0.00 179.25 179.66 2cry h ASP 87 N 1.08 0.19 -0.07 0.00 5.19 0.98 0.18 116.42 123.97 2cry h ASP 87 Ca 0.29 0.04 -0.10 0.00 -0.62 0.00 0.00 57.03 56.64 2cry h ASP 87 Cb -0.11 0.00 0.00 0.00 0.18 0.00 0.00 39.33 39.40 2cry h ASP 87 CO -0.06 0.04 -0.33 -0.26 -3.12 0.00 0.00 179.24 175.50 2cry h PHE 88 N 0.17 0.47 0.00 4.55 0.04 -1.41 -3.20 116.94 117.55 2cry h PHE 88 Ca 0.55 -0.21 -0.06 0.00 2.80 0.00 0.00 57.97 61.05 2cry h PHE 88 Cb 1.84 -0.07 -0.01 0.00 2.20 0.00 0.00 35.95 39.91 2cry h PHE 88 CO -0.00 0.95 -0.30 1.96 -0.60 0.00 0.00 178.31 180.32 2cry h GLN 89 N -0.14 0.00 -6.65 1.51 4.20 -0.74 -3.37 115.11 109.92 2cry h GLN 89 Ca -0.02 0.00 -0.51 0.00 0.06 0.00 0.00 58.65 58.17 2cry h GLN 89 Cb 0.99 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 28.76 2cry h GLN 89 CO 0.07 0.30 0.44 0.99 -0.67 0.00 0.00 178.83 179.95 2cry s THR 90 N -4.35 4.04 -0.08 -0.54 2.01 0.38 -5.02 115.64 112.07 2cry s THR 90 Ca -0.03 1.77 -0.22 0.00 0.31 0.00 0.00 61.69 63.52 2cry s THR 90 Cb 0.15 -4.13 -0.04 0.00 0.01 0.00 0.00 72.50 68.49 2cry s THR 90 CO 0.71 0.31 0.64 -0.63 -0.69 0.00 0.00 174.62 174.96 2cry s ILE 91 N -0.28 5.08 -0.11 1.82 1.09 -1.26 -4.46 121.20 123.08 2cry s ILE 91 Ca 0.48 1.31 -0.09 0.00 -1.10 0.00 0.00 60.65 61.25 2cry s ILE 91 Cb -0.28 -3.98 -0.04 0.00 -1.06 0.00 0.00 42.46 37.10 2cry s ILE 91 CO 0.33 0.26 0.19 -0.31 -0.10 0.00 0.00 174.94 175.32 2cry s TYR 92 N 0.80 3.60 -0.05 3.97 2.02 -0.04 -4.13 117.35 123.52 2cry s TYR 92 Ca 0.34 0.59 0.01 0.00 -0.37 0.00 0.00 57.07 57.64 2cry s TYR 92 Cb -0.17 -2.03 0.02 0.00 -0.40 0.00 0.00 41.96 39.38 2cry s TYR 92 CO 0.16 0.66 -0.05 -0.80 -1.57 0.00 0.00 175.55 173.95 2cry s ASN 93 N -0.85 1.20 -0.54 2.29 0.01 -0.35 -0.72 114.94 115.99 2cry s ASN 93 Ca 0.16 -0.15 -0.09 0.00 -0.71 0.00 0.00 52.86 52.06 2cry s ASN 93 Cb -0.13 -0.51 0.14 0.00 0.41 0.00 0.00 41.25 41.16 2cry s ASN 93 CO 0.05 -0.07 0.42 0.00 -1.51 0.00 0.00 177.10 175.99 2cry s THR 95 N 1.06 5.29 0.38 0.00 2.01 -0.89 -3.63 115.64 119.86 2cry s THR 95 Ca 0.08 0.56 0.07 0.00 0.31 0.00 0.00 61.69 62.71 2cry s THR 95 Cb -0.24 -3.62 -0.07 0.00 0.01 0.00 0.00 72.50 68.58 2cry s THR 95 CO -0.02 0.44 -0.01 0.00 -0.69 0.00 0.00 174.62 174.33 2cry s ALA 96 N 0.12 3.00 -0.07 7.40 0.00 -1.08 -1.28 121.76 129.85 2cry s ALA 96 Ca 0.17 -2.21 -0.03 0.00 0.00 0.00 0.00 51.96 49.89 2cry s ALA 96 Cb -0.13 0.16 0.04 0.00 0.00 0.00 0.00 23.12 23.19 2cry s ALA 96 CO 0.05 -0.09 0.16 -1.58 0.00 0.00 0.00 175.76 174.31 2cry s TRP 97 N -2.75 -0.19 0.05 0.00 0.51 -0.03 -3.49 118.94 113.04 2cry s TRP 97 Ca 0.34 0.53 0.02 0.00 -2.12 0.00 0.00 56.10 54.86 2cry s TRP 97 Cb 0.08 -0.06 -0.03 0.00 -0.81 0.00 0.00 33.47 32.65 2cry s TRP 97 CO 0.17 -0.17 -0.06 1.21 -0.51 0.00 0.00 176.95 177.58 2cry s ASN 98 N 1.13 0.81 0.66 2.95 2.47 -0.24 0.18 114.94 122.90 2cry s ASN 98 Ca -0.09 -0.69 0.16 0.00 0.42 0.00 0.00 52.86 52.67 2cry s ASN 98 Cb -0.11 0.07 0.88 0.00 -1.45 0.00 0.00 41.25 40.65 2cry s ASN 98 CO -0.06 -0.31 1.49 0.28 -3.72 0.00 0.00 177.10 174.78 2cry h SER 99 N 4.03 0.00 0.00 -4.21 0.02 -1.92 0.17 113.55 111.64 2cry h SER 99 Ca -0.35 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 60.56 2cry h SER 99 Cb 1.19 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.72 2cry h SER 99 CO 0.49 0.00 -0.36 -0.26 -1.14 0.00 0.00 176.83 175.55 2cry h PHE 100 N 0.00 0.00 0.00 3.45 0.04 -1.95 -3.51 116.94 114.97 2cry h PHE 100 Ca 0.02 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.79 2cry h PHE 100 Cb 1.34 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.49 2cry h PHE 100 CO 0.00 0.51 0.00 0.41 -0.60 0.00 0.00 178.31 178.63 2cry n GLY 101 N 1.63 1.64 3.67 -1.45 0.00 0.05 -4.86 105.19 105.87 2cry n GLY 101 Ca -0.10 0.25 -0.04 0.00 0.00 0.00 0.00 46.02 46.13 2cry n GLY 101 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2cry s SER 102 N 2.00 -0.20 0.29 1.61 1.04 -1.26 -1.08 113.70 116.11 2cry s SER 102 Ca 0.00 -0.25 -0.13 0.00 0.48 0.00 0.00 55.95 56.05 2cry s SER 102 Cb 0.00 0.39 0.01 0.00 0.10 0.00 0.00 66.02 66.52 2cry s SER 102 CO 0.00 -0.70 0.58 -1.81 0.98 0.00 0.00 173.24 172.29 2cry s ASP 103 N -2.81 0.06 -0.14 7.02 1.11 -1.23 -4.80 116.67 115.89 2cry s ASP 103 Ca 0.11 -1.00 -0.23 0.00 0.18 0.00 0.00 52.55 51.61 2cry s ASP 103 Cb -0.00 0.67 0.06 0.00 1.07 0.00 0.00 42.92 44.72 2cry s ASP 103 CO -0.02 -1.30 0.58 -0.89 1.18 0.00 0.00 175.17 174.73 2cry s THR 104 N -3.55 0.01 -0.03 -1.27 2.01 -1.26 -2.65 115.64 108.90 2cry s THR 104 Ca 0.20 -0.07 0.01 0.00 0.31 0.00 0.00 61.69 62.14 2cry s THR 104 Cb -0.02 -0.86 0.02 0.00 0.01 0.00 0.00 72.50 71.65 2cry s THR 104 CO 0.11 -0.04 -0.03 -0.70 -0.69 0.00 0.00 174.62 173.27 2cry s GLU 105 N -0.43 0.55 0.15 4.92 2.12 -1.24 -4.98 118.70 119.79 2cry s GLU 105 Ca -0.06 -0.07 -0.18 0.00 0.36 0.00 0.00 54.97 55.03 2cry s GLU 105 Cb -0.03 -0.61 -0.07 0.00 0.26 0.00 0.00 34.13 33.68 2cry s GLU 105 CO 0.04 -0.04 0.61 0.42 -0.54 0.00 0.00 175.26 175.75 2cry s ILE 106 N 0.66 4.72 -0.14 -3.70 1.01 -1.26 -2.89 121.20 119.60 2cry s ILE 106 Ca -0.08 1.10 -0.04 0.00 0.00 0.00 0.00 60.65 61.63 2cry s ILE 106 Cb -0.11 -3.83 0.07 0.00 0.01 0.00 0.00 42.46 38.60 2cry s ILE 106 CO -0.00 0.33 0.22 -0.63 0.00 0.00 0.00 174.94 174.85 2cry s ILE 107 N -1.37 -0.34 -0.97 2.92 1.09 0.10 -5.01 121.20 117.62 2cry s ILE 107 Ca 0.37 0.18 -0.10 0.00 -1.10 0.00 0.00 60.65 59.99 2cry s ILE 107 Cb -0.17 -0.47 0.25 0.00 -1.06 0.00 0.00 42.46 41.01 2cry s ILE 107 CO 0.20 0.02 0.93 -0.13 -0.10 0.00 0.00 174.94 175.86 2cry s ARG 108 N 2.35 3.85 0.25 2.79 3.00 -1.26 -0.86 118.95 129.07 2cry s ARG 108 Ca 0.04 -2.92 -0.30 0.00 0.00 0.00 0.00 55.73 52.55 2cry s ARG 108 Cb -0.13 -4.43 -0.14 0.00 0.00 0.00 0.00 34.95 30.24 2cry s ARG 108 CO -0.09 -1.26 1.16 -0.11 0.00 0.00 0.00 175.30 175.00 2cry n LEU 109 N 3.17 2.11 -4.36 2.53 7.94 -1.26 -4.99 117.00 122.13 2cry n LEU 109 Ca 0.19 1.16 -0.21 0.00 -1.11 0.00 0.00 56.01 56.05 2cry n LEU 109 Cb 0.42 -1.31 -0.10 0.00 0.53 0.00 0.00 43.42 42.96 2cry n LEU 109 CO 0.40 -1.11 -0.46 -0.54 -1.11 0.00 0.00 177.39 174.56 2cry s LYS 110 N -0.97 1.37 0.27 1.96 1.02 -1.26 -4.39 119.74 117.74 2cry s LYS 110 Ca 0.65 -1.55 -0.04 0.00 0.02 0.00 0.00 55.97 55.05 2cry s LYS 110 Cb -0.73 -1.32 -0.05 0.00 -0.52 0.00 0.00 37.83 35.21 2cry s LYS 110 CO 0.56 0.24 0.52 -2.00 -0.92 0.00 0.00 175.35 173.75 2cry s GLU 111 N -3.29 3.62 0.21 1.68 2.56 -1.26 -4.34 118.70 117.88 2cry s GLU 111 Ca 0.21 -0.05 -0.18 0.00 0.00 0.00 0.00 54.97 54.95 2cry s GLU 111 Cb -0.03 -2.69 0.19 0.00 2.00 0.00 0.00 34.13 33.60 2cry s GLU 111 CO 0.08 0.26 1.46 0.94 -0.56 0.00 0.00 175.26 177.43 2cry n GLN 112 N -0.84 -0.24 -3.98 4.30 -0.06 -1.26 -4.72 117.38 110.58 2cry n GLN 112 Ca -0.02 1.44 -0.09 0.00 -2.00 0.00 0.00 57.00 56.33 2cry n GLN 112 Cb 0.54 -2.14 -0.06 0.00 -4.06 0.00 0.00 30.24 24.52 2cry n GLN 112 CO 0.00 0.00 0.00 0.20 -0.20 0.00 0.00 177.06 177.06 2cry s GLY 113 N -3.42 0.51 -0.30 1.69 0.00 -1.26 -5.11 107.32 99.42 2cry s GLY 113 Ca -0.13 -0.85 -0.15 0.00 0.00 0.00 0.00 44.72 43.59 2cry s GLY 113 CO 0.66 -0.67 0.99 -0.56 0.00 0.00 0.00 173.10 173.52 2cry s SER 114 N -3.00 -0.58 0.65 1.64 0.01 -1.26 -5.01 113.70 106.14 2cry s SER 114 Ca 0.21 0.77 0.37 0.00 1.31 0.00 0.00 55.95 58.60 2cry s SER 114 Cb 0.00 1.65 2.03 0.00 0.21 0.00 0.00 66.02 69.91 2cry s SER 114 CO 0.06 -0.11 2.20 1.05 0.41 0.00 0.00 173.24 176.85 2cry h GLU 115 N 7.53 0.00 -5.12 12.44 9.09 -2.02 -3.38 114.58 133.11 2cry h GLU 115 Ca -0.16 0.00 -0.65 0.00 0.05 0.00 0.00 59.36 58.61 2cry h GLU 115 Cb 1.12 0.00 -0.25 0.00 -1.65 0.00 0.00 28.75 27.97 2cry h GLU 115 CO 0.07 0.00 -0.69 1.41 0.05 0.00 0.00 179.01 179.85 2cry s MET 116 N -4.28 3.53 -0.00 1.06 1.75 -1.26 -5.01 119.30 115.09 2cry s MET 116 Ca -0.05 -0.57 -0.24 0.00 -1.25 0.00 0.00 55.69 53.59 2cry s MET 116 Cb 0.13 -2.99 -0.19 0.00 2.84 0.00 0.00 34.83 34.62 2cry s MET 116 CO 0.42 -0.00 1.27 0.77 -0.65 0.00 0.00 175.02 176.82 2cry h SER 117 N 7.50 0.15 -1.59 1.11 0.02 -2.03 -3.50 113.55 115.21 2cry h SER 117 Ca -0.36 -0.51 0.00 0.00 -0.84 0.00 0.00 61.79 60.08 2cry h SER 117 Cb 1.18 -0.04 0.00 0.00 0.14 0.00 0.00 62.40 63.68 2cry h SER 117 CO 0.60 0.63 0.00 0.61 -1.14 0.00 0.00 176.83 177.54 2cry n GLY 118 N 0.29 -0.52 3.58 -3.77 0.00 -1.26 -5.07 105.19 98.44 2cry n GLY 118 Ca -0.08 -1.51 -0.41 0.00 0.00 0.00 0.00 46.02 44.03 2cry n GLY 118 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2cry s PRO 119 N -1.96 3.03 0.19 1.61 0.04 -1.26 -4.99 135.00 131.66 2cry s PRO 119 Ca 0.00 0.97 0.08 0.00 0.04 0.00 0.00 61.00 62.09 2cry s PRO 119 Cb 0.00 -4.27 -0.04 0.00 0.04 0.00 0.00 34.50 30.23 2cry s PRO 119 CO 0.00 -2.24 0.00 0.45 0.04 0.00 0.00 177.00 175.25 2cry s SER 120 N 6.76 4.74 -0.00 6.66 0.15 -1.26 -5.05 113.70 125.70 2cry s SER 120 Ca 0.71 -0.43 -0.25 0.00 0.70 0.00 0.00 55.95 56.68 2cry s SER 120 Cb -0.17 -0.99 -0.18 0.00 -1.71 0.00 0.00 66.02 62.97 2cry s SER 120 CO 0.27 0.08 1.25 -1.28 1.20 0.00 0.00 173.24 174.76 2cry h SER 121 N 2.57 -0.15 -0.02 5.45 0.87 -2.08 -3.56 113.55 116.65 2cry h SER 121 Ca -0.47 -0.32 0.00 0.00 -1.23 0.00 0.00 61.79 59.78 2cry h SER 121 Cb 1.21 0.04 0.00 0.00 -0.44 0.00 0.00 62.40 63.21 2cry h SER 121 CO 0.58 0.26 0.00 0.61 -0.53 0.00 0.00 176.83 177.75