#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1ffn n ILE 1 N 0.00 0.00 -3.82 2.02 5.41 -1.26 -5.15 119.36 116.56 1ffn n ILE 1 Ca 0.00 0.00 -0.01 0.00 1.00 0.00 0.00 62.75 63.74 1ffn n ILE 1 Cb 0.00 0.19 -0.00 0.00 -0.71 0.00 0.00 39.64 39.12 1ffn n ILE 1 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 1ffn n GLN 2 N 0.00 1.75 -3.41 0.38 0.00 -1.22 -2.96 117.38 111.92 1ffn n GLN 2 Ca 0.00 -0.16 0.02 0.00 0.00 0.00 0.00 57.00 56.86 1ffn n GLN 2 Cb 0.57 0.03 -0.05 0.00 0.00 0.00 0.00 30.24 30.79 1ffn n GLN 2 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.06 177.27 1ffn s LYS 3 N -2.09 0.13 -0.10 2.61 2.20 -0.93 -4.87 119.74 116.69 1ffn s LYS 3 Ca 0.01 0.29 -0.41 0.00 -0.36 0.00 0.00 55.97 55.50 1ffn s LYS 3 Cb -0.00 0.12 -0.19 0.00 -1.51 0.00 0.00 37.83 36.26 1ffn s LYS 3 CO 0.00 -0.04 1.31 2.41 -0.36 0.00 0.00 175.35 178.67 1ffn n THR 4 N 4.14 0.03 -2.48 3.43 -1.04 -1.26 -3.73 114.28 113.37 1ffn n THR 4 Ca -0.11 -0.01 -0.29 0.00 -2.04 0.00 0.00 64.05 61.60 1ffn n THR 4 Cb 0.55 -0.42 -0.01 0.00 -1.82 0.00 0.00 70.33 68.64 1ffn n THR 4 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 1ffn s PRO 5 N 1.05 3.65 -0.04 -2.82 0.04 -1.25 -4.50 135.00 131.12 1ffn s PRO 5 Ca 0.93 0.46 0.05 0.00 0.04 0.00 0.00 61.00 62.48 1ffn s PRO 5 Cb -1.22 -2.29 -0.02 0.00 0.04 0.00 0.00 34.50 31.01 1ffn s PRO 5 CO 0.60 -0.26 -0.19 -0.65 0.04 0.00 0.00 177.00 176.54 1ffn s GLN 6 N -4.58 2.37 0.02 4.56 -1.52 0.36 -4.94 119.66 115.94 1ffn s GLN 6 Ca 0.51 -0.79 0.05 0.00 -1.95 0.00 0.00 55.36 53.18 1ffn s GLN 6 Cb -0.10 -2.25 -0.02 0.00 -0.22 0.00 0.00 33.01 30.42 1ffn s GLN 6 CO 0.43 0.58 -0.16 0.42 -0.25 0.00 0.00 175.29 176.31 1ffn s ILE 7 N -0.64 1.29 -0.07 1.08 1.01 -1.26 0.21 121.20 122.81 1ffn s ILE 7 Ca 0.10 -0.89 -0.03 0.00 0.00 0.00 0.00 60.65 59.83 1ffn s ILE 7 Cb -0.11 -1.11 0.04 0.00 0.01 0.00 0.00 42.46 41.30 1ffn s ILE 7 CO 0.00 0.21 0.14 -1.10 0.00 0.00 0.00 174.94 174.19 1ffn s GLN 8 N -0.79 0.02 -0.15 2.79 -0.21 -0.42 -4.96 119.66 115.94 1ffn s GLN 8 Ca 0.05 0.50 -0.05 0.00 0.02 0.00 0.00 55.36 55.88 1ffn s GLN 8 Cb -0.07 -0.29 -0.04 0.00 1.00 0.00 0.00 33.01 33.61 1ffn s GLN 8 CO 0.01 -0.29 0.03 0.08 -2.12 0.00 0.00 175.29 173.00 1ffn s VAL 9 N 2.08 4.49 -0.16 1.09 1.01 -1.26 -0.49 120.40 127.16 1ffn s VAL 9 Ca 0.01 -0.15 -0.30 0.00 0.00 0.00 0.00 61.98 61.54 1ffn s VAL 9 Cb -0.12 -2.97 0.13 0.00 0.00 0.00 0.00 36.38 33.42 1ffn s VAL 9 CO -0.05 0.52 1.02 -0.72 0.00 0.00 0.00 175.10 175.86 1ffn s TYR 10 N -0.04 -0.34 0.60 5.22 1.13 -0.17 -4.67 117.35 119.08 1ffn s TYR 10 Ca 0.04 0.55 -0.13 0.00 -1.41 0.00 0.00 57.07 56.13 1ffn s TYR 10 Cb -0.12 0.46 -0.04 0.00 -1.10 0.00 0.00 41.96 41.16 1ffn s TYR 10 CO 0.02 -0.33 1.03 -1.54 -2.51 0.00 0.00 175.55 172.21 1ffn s SER 11 N -1.23 6.09 0.03 -0.18 1.04 -1.26 0.52 113.70 118.71 1ffn s SER 11 Ca -0.00 1.57 -0.18 0.00 0.48 0.00 0.00 55.95 57.82 1ffn s SER 11 Cb -0.01 -2.50 -0.24 0.00 0.10 0.00 0.00 66.02 63.38 1ffn s SER 11 CO 0.00 -0.96 1.12 -0.09 0.98 0.00 0.00 173.24 174.29 1ffn h ARG 12 N 0.07 0.51 -6.26 4.02 2.43 -1.48 -3.46 114.38 110.22 1ffn h ARG 12 Ca -0.45 -0.57 -0.58 0.00 -0.81 0.00 0.00 59.98 57.57 1ffn h ARG 12 Cb 1.20 0.17 -0.11 0.00 -0.42 0.00 0.00 29.97 30.81 1ffn h ARG 12 CO 0.60 1.20 -0.67 -1.01 -1.51 0.00 0.00 179.97 178.58 1ffn s HIS 13 N -3.20 2.68 0.22 2.20 3.76 -1.26 -5.05 115.29 114.63 1ffn s HIS 13 Ca -0.12 -0.22 -0.32 0.00 -0.15 0.00 0.00 55.06 54.26 1ffn s HIS 13 Cb 0.05 -1.22 -0.12 0.00 1.11 0.00 0.00 32.58 32.40 1ffn s HIS 13 CO 0.86 0.60 1.68 -1.25 -0.85 0.00 0.00 174.74 175.78 1ffn s PRO 14 N -3.43 4.13 -0.17 8.40 0.04 -1.26 -4.89 135.00 137.83 1ffn s PRO 14 Ca 0.30 2.57 -0.29 0.00 0.04 0.00 0.00 61.00 63.62 1ffn s PRO 14 Cb -0.07 -3.07 -0.05 0.00 0.04 0.00 0.00 34.50 31.34 1ffn s PRO 14 CO 0.19 -0.71 2.04 -1.25 0.04 0.00 0.00 177.00 177.30 1ffn s PRO 15 N 0.88 3.49 -0.25 0.56 0.04 -1.26 -5.01 135.00 133.45 1ffn s PRO 15 Ca 0.72 2.07 0.03 0.00 0.04 0.00 0.00 61.00 63.86 1ffn s PRO 15 Cb -0.49 -4.26 0.06 0.00 0.04 0.00 0.00 34.50 29.85 1ffn s PRO 15 CO 0.35 -1.69 -0.12 -1.21 0.04 0.00 0.00 177.00 174.37 1ffn s GLU 16 N 5.60 2.27 0.23 4.56 2.02 -1.26 -5.09 118.70 127.02 1ffn s GLU 16 Ca 0.92 -1.25 -0.31 0.00 0.02 0.00 0.00 54.97 54.34 1ffn s GLU 16 Cb -0.33 -2.82 -0.14 0.00 0.10 0.00 0.00 34.13 30.94 1ffn s GLU 16 CO 0.36 -0.53 1.30 0.09 0.02 0.00 0.00 175.26 176.49 1ffn n ASN 17 N 4.48 2.20 0.00 -0.19 4.13 -1.26 -0.62 115.26 123.99 1ffn n ASN 17 Ca -0.15 1.15 0.00 0.00 1.68 0.00 0.00 54.58 57.26 1ffn n ASN 17 Cb 0.43 -1.35 0.00 0.00 -1.54 0.00 0.00 39.78 37.32 1ffn n ASN 17 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1ffn n GLY 18 N 1.98 2.82 3.65 7.41 0.00 -0.30 -5.00 105.19 115.75 1ffn n GLY 18 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.73 1ffn n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1ffn s LYS 19 N -0.06 4.23 0.28 1.61 2.20 0.20 -4.92 119.74 123.29 1ffn s LYS 19 Ca 0.00 0.96 -0.29 0.00 -0.36 0.00 0.00 55.97 56.29 1ffn s LYS 19 Cb 0.00 -3.62 -0.14 0.00 -1.51 0.00 0.00 37.83 32.57 1ffn s LYS 19 CO 0.00 -0.44 1.14 -2.30 -0.36 0.00 0.00 175.35 173.38 1ffn n PRO 20 N 5.70 1.59 -0.56 4.03 -0.02 -1.26 -4.35 135.00 140.12 1ffn n PRO 20 Ca 0.05 0.56 0.00 0.00 -2.02 0.00 0.00 63.50 62.09 1ffn n PRO 20 Cb 0.48 -2.02 0.00 0.00 -0.02 0.00 0.00 33.50 31.94 1ffn n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1ffn n ASN 21 N 1.31 0.00 -3.83 2.55 2.85 0.19 -4.97 115.26 113.36 1ffn n ASN 21 Ca 0.09 -0.28 -0.13 0.00 -0.11 0.00 0.00 54.58 54.15 1ffn n ASN 21 Cb 0.32 0.00 -0.14 0.00 1.24 0.00 0.00 39.78 41.20 1ffn n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1ffn s ILE 22 N -1.33 -0.02 -0.22 -1.44 1.01 -1.26 -2.13 121.20 115.82 1ffn s ILE 22 Ca 0.00 0.06 -0.06 0.00 0.00 0.00 0.00 60.65 60.65 1ffn s ILE 22 Cb 0.00 -0.07 -0.02 0.00 0.01 0.00 0.00 42.46 42.37 1ffn s ILE 22 CO 0.00 0.02 0.02 -0.22 0.00 0.00 0.00 174.94 174.77 1ffn s LEU 23 N 0.33 3.31 -0.08 2.97 2.96 0.16 -1.04 118.68 127.29 1ffn s LEU 23 Ca -0.03 -0.21 -0.04 0.00 -0.22 0.00 0.00 54.13 53.63 1ffn s LEU 23 Cb -0.04 -1.85 -0.04 0.00 0.50 0.00 0.00 46.19 44.76 1ffn s LEU 23 CO -0.01 0.03 0.12 0.20 -1.32 0.00 0.00 176.35 175.37 1ffn s ASN 24 N 1.20 6.12 -0.31 3.68 0.01 0.19 -1.89 114.94 123.93 1ffn s ASN 24 Ca 0.03 0.35 0.01 0.00 -0.71 0.00 0.00 52.86 52.55 1ffn s ASN 24 Cb -0.14 -1.91 0.10 0.00 0.41 0.00 0.00 41.25 39.70 1ffn s ASN 24 CO 0.02 0.36 0.06 0.00 -1.51 0.00 0.00 177.10 176.02 1ffn s TYR 26 N 1.29 3.03 -0.21 0.00 5.04 0.35 -0.45 117.35 126.40 1ffn s TYR 26 Ca 0.08 -0.95 -0.09 0.00 -2.44 0.00 0.00 57.07 53.68 1ffn s TYR 26 Cb -0.18 -3.93 -0.04 0.00 0.35 0.00 0.00 41.96 38.15 1ffn s TYR 26 CO -0.16 -1.24 0.10 0.08 -1.34 0.00 0.00 175.55 173.00 1ffn s VAL 27 N 2.57 4.98 0.12 3.14 1.01 -0.35 -1.31 120.40 130.56 1ffn s VAL 27 Ca 0.11 0.04 -0.04 0.00 0.00 0.00 0.00 61.98 62.09 1ffn s VAL 27 Cb -0.24 -3.28 -0.03 0.00 0.00 0.00 0.00 36.38 32.83 1ffn s VAL 27 CO 0.06 0.41 0.11 0.28 0.00 0.00 0.00 175.10 175.96 1ffn s THR 28 N 0.73 0.12 -0.46 3.92 -1.32 0.13 -0.21 115.64 118.55 1ffn s THR 28 Ca 0.05 -1.68 0.00 0.00 -1.21 0.00 0.00 61.69 58.85 1ffn s THR 28 Cb -0.13 -1.82 0.00 0.00 -1.51 0.00 0.00 72.50 69.04 1ffn s THR 28 CO 0.02 -0.55 0.00 1.67 -2.21 0.00 0.00 174.62 173.55 1ffn n GLN 29 N -0.08 -0.36 -4.03 7.08 -0.06 -0.64 0.14 117.38 119.42 1ffn n GLN 29 Ca -0.09 0.46 -0.22 0.00 -2.00 0.00 0.00 57.00 55.15 1ffn n GLN 29 Cb 0.63 -4.19 -0.05 0.00 -4.06 0.00 0.00 30.24 22.56 1ffn n GLN 29 CO 0.00 0.00 0.00 -0.59 -0.20 0.00 0.00 177.06 176.27 1ffn s PHE 30 N -2.21 2.79 -0.29 3.69 -0.12 -1.04 -3.95 117.98 116.86 1ffn s PHE 30 Ca 0.00 -0.33 -0.21 0.00 -0.05 0.00 0.00 56.93 56.34 1ffn s PHE 30 Cb 0.00 -1.63 0.18 0.00 -0.63 0.00 0.00 43.02 40.93 1ffn s PHE 30 CO 0.00 0.33 1.24 -1.58 -0.05 0.00 0.00 175.22 175.16 1ffn s HIS 31 N -2.36 -0.22 0.94 3.49 2.46 -1.24 -1.08 115.29 117.28 1ffn s HIS 31 Ca 0.38 0.49 -0.12 0.00 0.47 0.00 0.00 55.06 56.28 1ffn s HIS 31 Cb -0.04 0.32 0.09 0.00 -0.13 0.00 0.00 32.58 32.82 1ffn s HIS 31 CO 0.24 -0.11 0.73 -2.30 -2.47 0.00 0.00 174.74 170.83 1ffn n PRO 32 N 2.43 -0.43 0.19 2.88 -0.02 -1.15 -2.19 135.00 136.71 1ffn n PRO 32 Ca -0.14 -0.07 0.12 0.00 -2.02 0.00 0.00 63.50 61.39 1ffn n PRO 32 Cb 0.57 -2.09 0.65 0.00 -0.02 0.00 0.00 33.50 32.61 1ffn n PRO 32 CO 0.00 0.00 0.00 -1.00 1.98 0.00 0.00 175.50 176.48 1ffn h PRO 33 N -1.74 0.00 -6.26 0.52 0.13 -1.94 -3.41 132.00 119.29 1ffn h PRO 33 Ca -0.44 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.13 1ffn h PRO 33 Cb 1.28 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.39 1ffn h PRO 33 CO 0.37 0.00 1.10 -1.58 -0.23 0.00 0.00 178.00 177.66 1ffn s HIS 34 N -3.61 2.13 0.05 1.56 5.65 -1.26 -4.99 115.29 114.82 1ffn s HIS 34 Ca -0.03 0.48 -0.10 0.00 0.25 0.00 0.00 55.06 55.67 1ffn s HIS 34 Cb 0.07 -3.91 0.00 0.00 -1.18 0.00 0.00 32.58 27.56 1ffn s HIS 34 CO 0.22 -3.11 0.21 -1.50 -0.65 0.00 0.00 174.74 169.91 1ffn s ILE 35 N 4.70 0.11 -0.13 0.89 2.07 -1.26 -4.64 121.20 122.94 1ffn s ILE 35 Ca 0.71 -0.94 0.02 0.00 -1.41 0.00 0.00 60.65 59.03 1ffn s ILE 35 Cb -0.27 -1.03 -0.00 0.00 0.13 0.00 0.00 42.46 41.29 1ffn s ILE 35 CO 0.28 -0.52 -0.19 -0.70 -1.91 0.00 0.00 174.94 171.90 1ffn s GLU 36 N -2.91 3.15 -0.05 3.50 2.12 -1.20 -5.02 118.70 118.30 1ffn s GLU 36 Ca -0.02 -0.80 0.01 0.00 0.36 0.00 0.00 54.97 54.52 1ffn s GLU 36 Cb 0.01 -2.49 0.02 0.00 0.26 0.00 0.00 34.13 31.93 1ffn s GLU 36 CO -0.06 0.09 -0.06 0.42 -0.54 0.00 0.00 175.26 175.11 1ffn s ILE 37 N 0.60 0.68 -0.04 -3.70 1.01 -1.26 -1.61 121.20 116.88 1ffn s ILE 37 Ca -0.11 -0.21 0.04 0.00 0.00 0.00 0.00 60.65 60.38 1ffn s ILE 37 Cb -0.16 -0.68 -0.00 0.00 0.01 0.00 0.00 42.46 41.63 1ffn s ILE 37 CO 0.03 0.26 -0.15 -1.10 0.00 0.00 0.00 174.94 173.97 1ffn s GLN 38 N 0.87 1.57 -0.06 2.79 -0.21 -0.46 -4.99 119.66 119.16 1ffn s GLN 38 Ca -0.12 -0.55 -0.07 0.00 0.02 0.00 0.00 55.36 54.65 1ffn s GLN 38 Cb -0.15 -1.39 -0.04 0.00 1.00 0.00 0.00 33.01 32.43 1ffn s GLN 38 CO 0.01 0.23 0.20 -1.64 -2.12 0.00 0.00 175.29 171.97 1ffn s MET 39 N 0.02 3.51 -0.01 2.91 -1.94 -1.26 -0.32 119.30 122.22 1ffn s MET 39 Ca -0.03 -0.10 0.06 0.00 -1.71 0.00 0.00 55.69 53.91 1ffn s MET 39 Cb -0.10 -3.15 -0.02 0.00 2.01 0.00 0.00 34.83 33.57 1ffn s MET 39 CO 0.01 0.73 -0.19 -0.51 -0.01 0.00 0.00 175.02 175.05 1ffn s LEU 40 N -1.35 2.05 -0.21 -0.03 1.43 0.15 -1.42 118.68 119.29 1ffn s LEU 40 Ca 0.21 -0.36 0.01 0.00 -1.03 0.00 0.00 54.13 52.95 1ffn s LEU 40 Cb -0.13 -0.98 0.03 0.00 0.03 0.00 0.00 46.19 45.14 1ffn s LEU 40 CO 0.10 0.23 -0.14 -0.75 0.23 0.00 0.00 176.35 176.02 1ffn s LYS 41 N -0.51 2.81 -1.36 1.70 2.20 -0.25 -1.29 119.74 123.04 1ffn s LYS 41 Ca 0.07 -0.97 -0.00 0.00 -0.36 0.00 0.00 55.97 54.71 1ffn s LYS 41 Cb -0.07 -2.75 -0.00 0.00 -1.51 0.00 0.00 37.83 33.49 1ffn s LYS 41 CO -0.01 -0.33 0.54 0.09 -0.36 0.00 0.00 175.35 175.28 1ffn n ASN 42 N 4.60 -0.75 0.00 1.43 3.02 0.15 -1.10 115.26 122.61 1ffn n ASN 42 Ca -0.18 -0.93 0.00 0.00 -0.03 0.00 0.00 54.58 53.44 1ffn n ASN 42 Cb 0.48 -3.47 0.00 0.00 -0.61 0.00 0.00 39.78 36.18 1ffn n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1ffn n GLY 43 N -1.81 0.27 3.23 7.41 0.00 -1.26 -5.00 105.19 108.02 1ffn n GLY 43 Ca -0.30 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.41 1ffn n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1ffn s LYS 44 N -1.01 2.65 -0.11 1.61 2.20 -0.26 -5.06 119.74 119.77 1ffn s LYS 44 Ca 0.00 -0.85 -0.39 0.00 -0.36 0.00 0.00 55.97 54.38 1ffn s LYS 44 Cb 0.00 -2.13 -0.16 0.00 -1.51 0.00 0.00 37.83 34.03 1ffn s LYS 44 CO 0.00 0.27 1.55 1.17 -0.36 0.00 0.00 175.35 177.98 1ffn n LYS 45 N 3.24 1.14 -3.05 4.03 4.81 -1.26 -1.09 118.16 125.98 1ffn n LYS 45 Ca -0.18 0.42 -0.38 0.00 -0.87 0.00 0.00 58.31 57.30 1ffn n LYS 45 Cb 0.52 -2.08 -0.06 0.00 0.02 0.00 0.00 35.03 33.43 1ffn n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1ffn s ILE 46 N 2.10 4.48 0.00 3.15 1.01 -0.51 -4.87 121.20 126.56 1ffn s ILE 46 Ca 0.92 1.48 0.00 0.00 0.00 0.00 0.00 60.65 63.05 1ffn s ILE 46 Cb -1.02 -3.98 0.00 0.00 0.01 0.00 0.00 42.46 37.47 1ffn s ILE 46 CO 0.57 0.36 0.00 -0.81 0.00 0.00 0.00 174.94 175.06 1ffn n PRO 47 N 1.15 0.00 -0.31 2.79 -0.04 -1.26 -4.44 135.00 132.89 1ffn n PRO 47 Ca -0.04 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.42 1ffn n PRO 47 Cb 0.50 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.96 1ffn n PRO 47 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1ffn n LYS 48 N 0.00 0.00 -2.60 0.54 5.02 -1.26 -4.84 118.16 115.03 1ffn n LYS 48 Ca 0.00 -0.08 -0.43 0.00 -2.02 0.00 0.00 58.31 55.79 1ffn n LYS 48 Cb 0.00 -1.09 -0.02 0.00 -0.02 0.00 0.00 35.03 33.90 1ffn n LYS 48 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 1ffn s VAL 49 N 1.52 4.58 0.15 -0.18 1.01 -1.26 -4.92 120.40 121.29 1ffn s VAL 49 Ca 0.00 1.89 -0.19 0.00 0.00 0.00 0.00 61.98 63.68 1ffn s VAL 49 Cb 0.00 -4.22 -0.07 0.00 0.00 0.00 0.00 36.38 32.09 1ffn s VAL 49 CO 0.00 -0.12 0.64 -1.61 0.00 0.00 0.00 175.10 174.01 1ffn s GLU 50 N 2.97 4.22 0.10 2.72 2.02 -0.59 -4.92 118.70 125.21 1ffn s GLU 50 Ca 0.48 0.78 0.08 0.00 0.02 0.00 0.00 54.97 56.33 1ffn s GLU 50 Cb -0.18 -3.07 -0.04 0.00 0.10 0.00 0.00 34.13 30.94 1ffn s GLU 50 CO 0.11 0.52 -0.13 -1.64 0.02 0.00 0.00 175.26 174.14 1ffn s MET 51 N -1.55 2.01 0.78 1.61 -1.94 -1.26 -0.65 119.30 118.29 1ffn s MET 51 Ca 0.36 -1.07 -0.07 0.00 -1.71 0.00 0.00 55.69 53.19 1ffn s MET 51 Cb -0.18 -2.23 0.12 0.00 2.01 0.00 0.00 34.83 34.54 1ffn s MET 51 CO 0.21 0.50 1.09 -1.54 -0.01 0.00 0.00 175.02 175.27 1ffn s SER 52 N -2.12 4.24 0.59 3.03 1.04 -0.45 -5.00 113.70 115.04 1ffn s SER 52 Ca 0.20 0.18 -0.16 0.00 0.48 0.00 0.00 55.95 56.65 1ffn s SER 52 Cb -0.11 -0.60 -0.04 0.00 0.10 0.00 0.00 66.02 65.38 1ffn s SER 52 CO 0.12 -1.97 1.06 -1.81 0.98 0.00 0.00 173.24 171.62 1ffn s ASP 53 N -4.68 5.76 0.31 7.02 1.01 -1.26 -4.81 116.67 120.03 1ffn s ASP 53 Ca 0.65 1.83 -0.28 0.00 0.71 0.00 0.00 52.55 55.46 1ffn s ASP 53 Cb -0.07 -2.53 -0.09 0.00 1.01 0.00 0.00 42.92 41.23 1ffn s ASP 53 CO 0.47 -1.18 1.13 -0.32 0.21 0.00 0.00 175.17 175.47 1ffn s MET 54 N -4.06 4.48 0.09 8.23 1.75 -1.26 -4.87 119.30 123.66 1ffn s MET 54 Ca 0.64 1.83 -0.13 0.00 -1.25 0.00 0.00 55.69 56.78 1ffn s MET 54 Cb -0.16 -3.04 0.02 0.00 2.84 0.00 0.00 34.83 34.49 1ffn s MET 54 CO 0.37 0.06 0.30 -1.12 -0.65 0.00 0.00 175.02 173.98 1ffn s SER 55 N -0.94 -0.08 0.13 1.11 0.01 -1.24 -5.06 113.70 107.63 1ffn s SER 55 Ca 0.48 -0.40 0.02 0.00 1.31 0.00 0.00 55.95 57.37 1ffn s SER 55 Cb -0.32 0.39 -0.04 0.00 0.21 0.00 0.00 66.02 66.26 1ffn s SER 55 CO 0.41 -0.74 -0.04 0.72 0.41 0.00 0.00 173.24 173.99 1ffn s PHE 56 N -3.45 1.06 0.46 2.43 -0.12 -1.26 -1.76 117.98 115.34 1ffn s PHE 56 Ca 0.01 -0.94 0.07 0.00 -0.05 0.00 0.00 56.93 56.03 1ffn s PHE 56 Cb 0.02 -0.60 0.03 0.00 -0.63 0.00 0.00 43.02 41.84 1ffn s PHE 56 CO -0.09 -0.15 0.63 -1.12 -0.05 0.00 0.00 175.22 174.45 1ffn s SER 57 N -3.11 5.51 0.21 1.98 0.01 0.13 -4.94 113.70 113.50 1ffn s SER 57 Ca 0.17 -0.44 0.08 0.00 1.31 0.00 0.00 55.95 57.08 1ffn s SER 57 Cb 0.05 -0.53 0.46 0.00 0.21 0.00 0.00 66.02 66.21 1ffn s SER 57 CO -0.01 -0.91 1.13 2.29 0.41 0.00 0.00 173.24 176.15 1ffn n LYS 58 N -1.98 0.06 -0.46 12.44 2.85 -1.26 0.98 118.16 130.80 1ffn n LYS 58 Ca 0.09 0.47 0.09 0.00 -1.05 0.00 0.00 58.31 57.92 1ffn n LYS 58 Cb 0.59 -1.95 0.30 0.00 -0.65 0.00 0.00 35.03 33.33 1ffn n LYS 58 CO 0.00 0.00 0.00 -0.40 -0.05 0.00 0.00 177.40 176.95 1ffn n ASP 59 N -1.78 4.14 0.00 -5.58 5.68 -1.26 -4.95 116.55 112.80 1ffn n ASP 59 Ca -0.01 -2.30 0.00 0.00 -0.50 0.00 0.00 54.79 51.98 1ffn n ASP 59 Cb 0.27 -0.49 0.00 0.00 -1.14 0.00 0.00 41.12 39.76 1ffn n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1ffn n TRP 60 N 0.99 0.00 -1.99 2.11 7.02 0.28 -5.01 117.44 120.84 1ffn n TRP 60 Ca 0.22 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.37 1ffn n TRP 60 Cb 0.74 -0.13 0.02 0.00 -2.42 0.00 0.00 31.31 29.52 1ffn n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1ffn s SER 61 N -2.83 5.46 0.18 -0.99 1.04 -1.26 -4.62 113.70 110.68 1ffn s SER 61 Ca 0.00 2.01 0.05 0.00 0.48 0.00 0.00 55.95 58.49 1ffn s SER 61 Cb 0.00 -2.56 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1ffn s SER 61 CO 0.00 -1.39 0.20 -0.36 0.98 0.00 0.00 173.24 172.67 1ffn s PHE 62 N -2.18 3.26 0.02 5.02 0.40 -0.24 0.21 117.98 124.47 1ffn s PHE 62 Ca 0.68 0.01 -0.00 0.00 -0.60 0.00 0.00 56.93 57.02 1ffn s PHE 62 Cb -0.20 -1.55 -0.02 0.00 0.51 0.00 0.00 43.02 41.76 1ffn s PHE 62 CO 0.35 0.51 -0.02 1.52 0.70 0.00 0.00 175.22 178.28 1ffn s TYR 63 N -1.81 0.24 0.01 0.36 1.13 -0.72 -1.63 117.35 114.93 1ffn s TYR 63 Ca 0.32 -0.50 -0.17 0.00 -1.41 0.00 0.00 57.07 55.31 1ffn s TYR 63 Cb -0.10 -0.18 0.03 0.00 -1.10 0.00 0.00 41.96 40.61 1ffn s TYR 63 CO 0.25 -0.19 0.38 -1.50 -2.51 0.00 0.00 175.55 171.99 1ffn s ILE 64 N -1.40 0.06 -0.20 -3.49 2.07 0.71 -3.69 121.20 115.25 1ffn s ILE 64 Ca -0.15 -0.46 0.00 0.00 -1.41 0.00 0.00 60.65 58.63 1ffn s ILE 64 Cb -0.10 -0.82 0.02 0.00 0.13 0.00 0.00 42.46 41.69 1ffn s ILE 64 CO -0.01 -0.25 -0.16 -0.22 -1.91 0.00 0.00 174.94 172.39 1ffn s LEU 65 N -1.66 2.42 -0.18 8.50 2.96 -1.26 -1.21 118.68 128.25 1ffn s LEU 65 Ca -0.09 -0.67 -0.07 0.00 -0.22 0.00 0.00 54.13 53.07 1ffn s LEU 65 Cb -0.02 -1.54 -0.04 0.00 0.50 0.00 0.00 46.19 45.08 1ffn s LEU 65 CO 0.01 -0.02 0.07 0.00 -1.32 0.00 0.00 176.35 175.09 1ffn s ALA 66 N 1.31 3.45 0.04 5.97 0.00 0.41 -1.34 121.76 131.60 1ffn s ALA 66 Ca 0.04 -0.73 -0.07 0.00 0.00 0.00 0.00 51.96 51.19 1ffn s ALA 66 Cb -0.14 -1.93 -0.00 0.00 0.00 0.00 0.00 23.12 21.05 1ffn s ALA 66 CO -0.10 0.22 0.14 -3.38 0.00 0.00 0.00 175.76 172.64 1ffn s HIS 67 N 0.24 0.13 -0.06 0.00 -3.43 0.17 0.94 115.29 113.28 1ffn s HIS 67 Ca 0.05 -0.38 -0.20 0.00 -0.80 0.00 0.00 55.06 53.73 1ffn s HIS 67 Cb -0.12 -0.09 0.04 0.00 -1.43 0.00 0.00 32.58 30.98 1ffn s HIS 67 CO 0.00 -0.39 0.46 -0.08 -2.00 0.00 0.00 174.74 172.73 1ffn s THR 68 N -2.49 0.03 0.47 -5.38 -1.32 -0.79 -1.55 115.64 104.60 1ffn s THR 68 Ca -0.06 -0.23 -0.22 0.00 -1.21 0.00 0.00 61.69 59.97 1ffn s THR 68 Cb -0.02 -0.75 -0.08 0.00 -1.51 0.00 0.00 72.50 70.15 1ffn s THR 68 CO -0.04 -0.13 1.07 -1.61 -2.21 0.00 0.00 174.62 171.71 1ffn s GLU 69 N -0.96 3.83 0.06 7.08 2.02 -1.26 0.36 118.70 129.83 1ffn s GLU 69 Ca -0.10 1.50 -0.26 0.00 0.02 0.00 0.00 54.97 56.12 1ffn s GLU 69 Cb -0.03 -2.25 0.08 0.00 0.10 0.00 0.00 34.13 32.03 1ffn s GLU 69 CO 0.05 -0.43 0.69 -0.59 0.02 0.00 0.00 175.26 175.01 1ffn s PHE 70 N -1.80 -0.53 -0.24 1.61 -0.71 -0.90 -4.79 117.98 110.62 1ffn s PHE 70 Ca 0.65 0.55 0.01 0.00 -1.04 0.00 0.00 56.93 57.09 1ffn s PHE 70 Cb -0.21 0.51 0.06 0.00 -1.21 0.00 0.00 43.02 42.18 1ffn s PHE 70 CO 0.25 -0.71 -0.04 0.99 -1.34 0.00 0.00 175.22 174.38 1ffn s THR 71 N -2.80 1.46 0.65 -4.49 2.01 -1.26 0.55 115.64 111.75 1ffn s THR 71 Ca -0.02 -1.23 -0.17 0.00 0.31 0.00 0.00 61.69 60.58 1ffn s THR 71 Cb -0.01 -1.77 -0.01 0.00 0.01 0.00 0.00 72.50 70.73 1ffn s THR 71 CO -0.05 -0.15 1.23 -2.16 -0.69 0.00 0.00 174.62 172.79 1ffn s PRO 72 N 1.42 2.61 -0.19 4.92 0.04 -1.26 -4.75 135.00 137.78 1ffn s PRO 72 Ca -0.04 1.85 -0.10 0.00 0.04 0.00 0.00 61.00 62.75 1ffn s PRO 72 Cb -0.19 -1.88 0.07 0.00 0.04 0.00 0.00 34.50 32.54 1ffn s PRO 72 CO -0.07 -1.50 0.45 0.95 0.04 0.00 0.00 177.00 176.87 1ffn s THR 73 N -1.69 -0.09 0.03 1.26 -4.23 -1.26 -1.14 115.64 108.51 1ffn s THR 73 Ca 0.77 0.09 0.02 0.00 -1.18 0.00 0.00 61.69 61.40 1ffn s THR 73 Cb -0.31 -0.67 0.03 0.00 1.34 0.00 0.00 72.50 72.89 1ffn s THR 73 CO 0.39 0.04 0.09 1.21 -0.54 0.00 0.00 174.62 175.81 1ffn n GLU 74 N 4.39 -0.00 -0.10 3.99 4.07 -1.26 -0.46 120.64 131.28 1ffn n GLU 74 Ca -0.21 0.07 -0.13 0.00 -0.06 0.00 0.00 57.16 56.83 1ffn n GLU 74 Cb 0.55 -0.15 -0.10 0.00 -0.06 0.00 0.00 31.44 31.68 1ffn n GLU 74 CO 0.00 0.00 0.00 0.25 -0.06 0.00 0.00 177.13 177.32 1ffn n THR 75 N -2.56 1.16 -1.71 6.31 -2.24 -1.26 -5.00 114.28 108.98 1ffn n THR 75 Ca 0.03 -0.49 -0.40 0.00 -2.27 0.00 0.00 64.05 60.92 1ffn n THR 75 Cb 0.10 -1.12 0.02 0.00 -2.10 0.00 0.00 70.33 67.23 1ffn n THR 75 CO 0.00 0.00 0.00 0.47 -0.57 0.00 0.00 175.07 174.97 1ffn n ASP 76 N -3.02 2.66 -4.08 3.42 8.00 0.40 -5.00 116.55 118.93 1ffn n ASP 76 Ca -0.35 1.09 -0.26 0.00 0.71 0.00 0.00 54.79 55.98 1ffn n ASP 76 Cb 0.91 -1.52 -0.17 0.00 -0.02 0.00 0.00 41.12 40.32 1ffn n ASP 76 CO 0.00 0.00 0.00 0.42 -0.39 0.00 0.00 177.20 177.23 1ffn s THR 77 N -1.22 1.38 0.31 -3.53 -4.23 -1.26 -4.67 115.64 102.41 1ffn s THR 77 Ca 0.62 -0.62 0.09 0.00 -1.18 0.00 0.00 61.69 60.60 1ffn s THR 77 Cb -0.48 -1.23 -0.04 0.00 1.34 0.00 0.00 72.50 72.08 1ffn s THR 77 CO 0.57 0.41 0.07 -0.31 -0.54 0.00 0.00 174.62 174.82 1ffn s TYR 78 N 0.55 2.70 0.18 3.99 1.51 -1.26 0.31 117.35 125.33 1ffn s TYR 78 Ca -0.15 -0.31 -0.24 0.00 -1.01 0.00 0.00 57.07 55.35 1ffn s TYR 78 Cb -0.16 -1.44 0.05 0.00 -0.11 0.00 0.00 41.96 40.31 1ffn s TYR 78 CO 0.05 0.47 0.91 0.00 -1.11 0.00 0.00 175.55 175.87 1ffn s ALA 79 N -2.39 -1.56 -0.01 3.71 0.00 -0.41 -1.21 121.76 119.89 1ffn s ALA 79 Ca 0.35 0.04 0.06 0.00 0.00 0.00 0.00 51.96 52.40 1ffn s ALA 79 Cb -0.04 0.68 -0.01 0.00 0.00 0.00 0.00 23.12 23.75 1ffn s ALA 79 CO 0.21 -1.04 -0.18 0.00 0.00 0.00 0.00 175.76 174.75 1ffn s ARG 81 N -0.51 2.28 -0.05 0.00 3.52 0.56 -0.85 118.95 123.91 1ffn s ARG 81 Ca 0.07 -0.70 0.03 0.00 -0.13 0.00 0.00 55.73 55.00 1ffn s ARG 81 Cb -0.07 -1.85 0.00 0.00 -1.56 0.00 0.00 34.95 31.47 1ffn s ARG 81 CO -0.00 0.21 -0.15 0.08 -0.81 0.00 0.00 175.30 174.63 1ffn s VAL 82 N 0.21 1.26 -0.41 7.11 1.01 0.15 -1.36 120.40 128.37 1ffn s VAL 82 Ca -0.10 -0.60 0.02 0.00 0.00 0.00 0.00 61.98 61.30 1ffn s VAL 82 Cb -0.15 -1.10 0.13 0.00 0.00 0.00 0.00 36.38 35.25 1ffn s VAL 82 CO 0.05 0.37 0.20 -0.75 0.00 0.00 0.00 175.10 174.97 1ffn s LYS 83 N 0.25 1.24 0.01 2.72 2.36 -0.64 -0.07 119.74 125.62 1ffn s LYS 83 Ca -0.07 -1.86 0.02 0.00 -2.55 0.00 0.00 55.97 51.51 1ffn s LYS 83 Cb -0.12 -2.41 -0.04 0.00 -1.05 0.00 0.00 37.83 34.21 1ffn s LYS 83 CO 0.03 -1.11 -0.02 -1.58 1.55 0.00 0.00 175.35 174.22 1ffn s HIS 84 N 0.59 3.01 -2.00 4.03 2.46 -1.26 -3.25 115.29 118.87 1ffn s HIS 84 Ca 0.15 0.03 0.02 0.00 0.47 0.00 0.00 55.06 55.74 1ffn s HIS 84 Cb -0.23 -1.64 0.13 0.00 -0.13 0.00 0.00 32.58 30.71 1ffn s HIS 84 CO -0.05 0.44 0.59 -0.25 -2.47 0.00 0.00 174.74 173.00 1ffn n ASP 85 N 1.35 0.00 -0.92 9.88 8.00 -1.26 -0.70 116.55 132.90 1ffn n ASP 85 Ca -0.14 -0.07 0.12 0.00 0.71 0.00 0.00 54.79 55.40 1ffn n ASP 85 Cb 0.53 0.00 0.25 0.00 -0.02 0.00 0.00 41.12 41.88 1ffn n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1ffn n SER 86 N -0.97 2.78 -4.17 -2.24 3.41 -1.26 -4.86 113.62 106.29 1ffn n SER 86 Ca 0.02 -1.89 -0.27 0.00 -0.26 0.00 0.00 58.87 56.47 1ffn n SER 86 Cb 0.01 -0.14 -0.16 0.00 -0.26 0.00 0.00 64.21 63.66 1ffn n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1ffn s MET 87 N -1.72 1.88 0.14 4.33 -1.94 0.13 -4.66 119.30 117.46 1ffn s MET 87 Ca 0.35 -0.68 -0.17 0.00 -1.71 0.00 0.00 55.69 53.47 1ffn s MET 87 Cb 0.21 -1.66 -0.00 0.00 2.01 0.00 0.00 34.83 35.39 1ffn s MET 87 CO 0.30 0.31 1.79 0.00 -0.01 0.00 0.00 175.02 177.41 1ffn h ALA 88 N 6.09 0.42 -2.83 3.03 0.00 -1.89 -3.44 119.26 120.64 1ffn h ALA 88 Ca -0.34 -0.01 -0.53 0.00 0.00 0.00 0.00 54.91 54.03 1ffn h ALA 88 Cb 1.17 -0.10 -0.17 0.00 0.00 0.00 0.00 17.79 18.68 1ffn h ALA 88 CO 0.48 -0.15 -0.78 -1.83 0.00 0.00 0.00 179.25 176.96 1ffn s GLU 89 N -6.16 1.32 0.85 0.00 -1.05 -1.26 -5.12 118.70 107.28 1ffn s GLU 89 Ca -0.13 -1.46 -0.11 0.00 -0.15 0.00 0.00 54.97 53.13 1ffn s GLU 89 Cb 0.10 -1.37 0.10 0.00 -0.44 0.00 0.00 34.13 32.52 1ffn s GLU 89 CO 0.71 0.27 1.10 -1.25 0.95 0.00 0.00 175.26 177.04 1ffn s PRO 90 N -2.91 1.59 -0.06 -4.83 0.04 -1.26 -4.87 135.00 122.69 1ffn s PRO 90 Ca 0.18 1.08 0.05 0.00 0.04 0.00 0.00 61.00 62.35 1ffn s PRO 90 Cb -0.05 -1.83 -0.02 0.00 0.04 0.00 0.00 34.50 32.64 1ffn s PRO 90 CO 0.07 -2.08 -0.22 0.21 0.04 0.00 0.00 177.00 175.02 1ffn s LYS 91 N -4.86 2.56 -0.08 4.56 2.20 0.90 -4.94 119.74 120.09 1ffn s LYS 91 Ca 0.63 -0.84 0.03 0.00 -0.36 0.00 0.00 55.97 55.43 1ffn s LYS 91 Cb -0.19 -2.24 0.00 0.00 -1.51 0.00 0.00 37.83 33.90 1ffn s LYS 91 CO 0.57 0.44 -0.18 0.99 -0.36 0.00 0.00 175.35 176.81 1ffn s THR 92 N -0.30 1.61 -0.07 3.43 2.01 -1.26 0.33 115.64 121.39 1ffn s THR 92 Ca 0.01 -0.77 0.01 0.00 0.31 0.00 0.00 61.69 61.25 1ffn s THR 92 Cb -0.13 -1.41 0.02 0.00 0.01 0.00 0.00 72.50 70.99 1ffn s THR 92 CO 0.02 0.46 -0.07 0.68 -0.69 0.00 0.00 174.62 175.03 1ffn s VAL 93 N 0.40 0.80 0.38 3.82 -7.23 -0.03 -4.96 120.40 113.58 1ffn s VAL 93 Ca -0.15 -0.23 -0.21 0.00 -1.81 0.00 0.00 61.98 59.59 1ffn s VAL 93 Cb -0.16 -0.80 -0.10 0.00 0.56 0.00 0.00 36.38 35.87 1ffn s VAL 93 CO 0.06 0.30 0.90 -0.31 -0.31 0.00 0.00 175.10 175.74 1ffn s TYR 94 N 1.16 3.40 1.34 2.82 1.51 -1.26 -0.78 117.35 125.54 1ffn s TYR 94 Ca -0.06 1.56 -0.22 0.00 -1.01 0.00 0.00 57.07 57.34 1ffn s TYR 94 Cb -0.14 -2.79 0.34 0.00 -0.11 0.00 0.00 41.96 39.25 1ffn s TYR 94 CO -0.01 0.00 1.01 -0.46 -1.11 0.00 0.00 175.55 174.98 1ffn s TRP 95 N -2.02 -0.24 -0.31 2.71 -0.00 -0.35 -4.88 118.94 113.85 1ffn s TRP 95 Ca 0.58 0.50 -0.07 0.00 -0.00 0.00 0.00 56.10 57.11 1ffn s TRP 95 Cb -0.11 -3.16 0.19 0.00 -0.00 0.00 0.00 33.47 30.38 1ffn s TRP 95 CO 0.16 -4.55 0.96 0.34 -0.00 0.00 0.00 176.95 173.86 1ffn s ASP 96 N -3.53 -0.62 0.00 5.86 -1.08 -1.26 -4.95 116.67 111.10 1ffn s ASP 96 Ca 0.70 -0.04 0.00 0.00 -0.52 0.00 0.00 52.55 52.69 1ffn s ASP 96 Cb -0.11 1.20 0.00 0.00 -1.46 0.00 0.00 42.92 42.55 1ffn s ASP 96 CO 0.57 -0.10 0.62 -2.11 0.52 0.00 0.00 175.17 174.66 1ffn n ARG 97 N 4.76 0.00 -0.26 4.34 1.85 -1.26 0.30 116.66 126.39 1ffn n ARG 97 Ca 0.08 0.16 0.09 0.00 -1.00 0.00 0.00 57.85 57.17 1ffn n ARG 97 Cb 0.59 -1.78 0.23 0.00 -1.05 0.00 0.00 32.46 30.44 1ffn n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1ffn n ASP 98 N -1.12 3.38 0.00 2.89 8.00 -1.26 -4.85 116.55 123.60 1ffn n ASP 98 Ca 0.00 -1.98 0.00 0.00 0.71 0.00 0.00 54.79 53.52 1ffn n ASP 98 Cb 0.28 -0.34 0.00 0.00 -0.02 0.00 0.00 41.12 41.05 1ffn n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04