#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1fna s ASP 7 N 0.00 2.25 -0.12 0.00 1.47 -1.26 -5.00 116.67 114.01 1fna s ASP 7 Ca 0.00 -0.43 -0.11 0.00 1.18 0.00 0.00 52.55 53.19 1fna s ASP 7 Cb 0.00 -0.59 -0.05 0.00 -0.34 0.00 0.00 42.92 41.94 1fna s ASP 7 CO 0.00 -0.22 0.24 -0.22 0.68 0.00 0.00 175.17 175.65 1fna s LEU 8 N 1.86 4.34 0.05 2.11 2.96 -1.26 -3.81 118.68 124.94 1fna s LEU 8 Ca 0.02 0.56 -0.12 0.00 -0.22 0.00 0.00 54.13 54.37 1fna s LEU 8 Cb -0.14 -2.28 0.01 0.00 0.50 0.00 0.00 46.19 44.29 1fna s LEU 8 CO -0.07 0.27 0.26 -1.83 -1.32 0.00 0.00 176.35 173.66 1fna s GLU 9 N -0.41 0.78 -0.41 1.98 -1.05 -0.18 -4.95 118.70 114.46 1fna s GLU 9 Ca 0.16 -0.58 -0.22 0.00 -0.15 0.00 0.00 54.97 54.18 1fna s GLU 9 Cb -0.13 0.33 0.02 0.00 -0.44 0.00 0.00 34.13 33.91 1fna s GLU 9 CO 0.05 -0.24 0.70 0.08 0.95 0.00 0.00 175.26 176.79 1fna s VAL 10 N -2.68 4.78 -0.16 1.83 1.01 -1.26 -1.14 120.40 122.78 1fna s VAL 10 Ca -0.04 0.41 0.20 0.00 0.00 0.00 0.00 61.98 62.55 1fna s VAL 10 Cb -0.00 -4.21 -0.12 0.00 0.00 0.00 0.00 36.38 32.05 1fna s VAL 10 CO -0.04 -0.54 0.80 1.33 0.00 0.00 0.00 175.10 176.65 1fna n VAL 11 N 5.86 0.73 -3.75 2.92 0.24 -0.28 -4.95 118.33 119.10 1fna n VAL 11 Ca 0.00 -0.60 -0.13 0.00 -2.04 0.00 0.00 64.34 61.56 1fna n VAL 11 Cb 0.48 -0.41 -0.10 0.00 -1.47 0.00 0.00 33.84 32.35 1fna n VAL 11 CO 0.00 0.00 0.00 0.00 -2.14 0.00 0.00 176.83 174.69 1fna s ALA 12 N -3.20 -0.85 0.17 2.33 0.00 -1.22 -5.01 121.76 113.97 1fna s ALA 12 Ca -0.03 0.75 -0.20 0.00 0.00 0.00 0.00 51.96 52.47 1fna s ALA 12 Cb 0.10 -0.32 0.05 0.00 0.00 0.00 0.00 23.12 22.94 1fna s ALA 12 CO 0.82 -0.21 0.55 0.00 0.00 0.00 0.00 175.76 176.92 1fna s ALA 13 N -0.42 -1.24 0.34 0.00 0.00 -1.26 -0.40 121.76 118.78 1fna s ALA 13 Ca -0.05 0.11 0.07 0.00 0.00 0.00 0.00 51.96 52.09 1fna s ALA 13 Cb -0.04 0.83 -0.03 0.00 0.00 0.00 0.00 23.12 23.89 1fna s ALA 13 CO 0.02 -0.78 0.27 0.95 0.00 0.00 0.00 175.76 176.22 1fna s THR 14 N -3.81 0.06 -0.11 0.00 -4.23 0.35 -5.00 115.64 102.90 1fna s THR 14 Ca 0.05 -2.00 0.30 0.00 -1.18 0.00 0.00 61.69 58.85 1fna s THR 14 Cb -0.01 -2.48 0.33 0.00 1.34 0.00 0.00 72.50 71.68 1fna s THR 14 CO -0.08 0.00 1.88 -0.65 -0.54 0.00 0.00 174.62 175.23 1fna h PRO 15 N 2.08 0.00 0.00 3.99 0.11 -1.91 -3.26 132.00 133.01 1fna h PRO 15 Ca -0.26 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.85 1fna h PRO 15 Cb 1.24 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.35 1fna h PRO 15 CO 0.38 0.00 0.00 0.25 -0.21 0.00 0.00 178.00 178.42 1fna n THR 16 N -2.68 0.04 -3.49 -1.15 -2.24 -1.26 -2.79 114.28 100.71 1fna n THR 16 Ca 0.01 -0.39 -0.13 0.00 -2.27 0.00 0.00 64.05 61.26 1fna n THR 16 Cb 0.24 1.22 -0.04 0.00 -2.10 0.00 0.00 70.33 69.65 1fna n THR 16 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 1fna s SER 17 N -0.04 -0.53 0.17 3.42 1.04 -1.23 -1.30 113.70 115.24 1fna s SER 17 Ca 0.00 0.12 -0.09 0.00 0.48 0.00 0.00 55.95 56.46 1fna s SER 17 Cb 0.00 0.56 -0.01 0.00 0.10 0.00 0.00 66.02 66.67 1fna s SER 17 CO 0.00 -0.85 0.30 -1.48 0.98 0.00 0.00 173.24 172.19 1fna s LEU 18 N -2.35 0.89 -0.16 2.42 0.05 -0.01 -0.49 118.68 119.03 1fna s LEU 18 Ca -0.02 -0.87 0.01 0.00 0.05 0.00 0.00 54.13 53.30 1fna s LEU 18 Cb -0.00 1.24 0.01 0.00 -2.05 0.00 0.00 46.19 45.39 1fna s LEU 18 CO -0.07 -0.91 -0.19 -0.22 -0.55 0.00 0.00 176.35 174.41 1fna s LEU 19 N -2.97 2.24 0.10 1.48 0.20 0.46 -0.72 118.68 119.47 1fna s LEU 19 Ca 0.18 -0.58 0.05 0.00 0.69 0.00 0.00 54.13 54.46 1fna s LEU 19 Cb 0.03 -1.50 -0.04 0.00 -0.43 0.00 0.00 46.19 44.25 1fna s LEU 19 CO 0.01 0.04 0.03 0.27 -0.29 0.00 0.00 176.35 176.41 1fna s ILE 20 N 1.05 4.18 0.01 6.68 -4.36 -0.28 -1.12 121.20 127.34 1fna s ILE 20 Ca -0.01 -0.98 0.00 0.00 -0.26 0.00 0.00 60.65 59.41 1fna s ILE 20 Cb -0.14 -3.02 -0.01 0.00 1.25 0.00 0.00 42.46 40.54 1fna s ILE 20 CO -0.06 0.08 -0.02 -0.55 0.24 0.00 0.00 174.94 174.62 1fna s SER 21 N -2.47 0.25 0.20 4.36 0.15 -0.29 -1.77 113.70 114.13 1fna s SER 21 Ca 0.27 -0.21 -0.05 0.00 0.70 0.00 0.00 55.95 56.66 1fna s SER 21 Cb -0.11 0.02 -0.03 0.00 -1.71 0.00 0.00 66.02 64.19 1fna s SER 21 CO 0.20 -0.09 0.23 -1.66 1.20 0.00 0.00 173.24 173.11 1fna s TRP 22 N -0.57 0.82 -0.03 3.44 -2.14 -0.61 -1.02 118.94 118.85 1fna s TRP 22 Ca -0.05 -1.12 -0.17 0.00 2.66 0.00 0.00 56.10 57.42 1fna s TRP 22 Cb -0.04 -0.30 -0.05 0.00 -3.10 0.00 0.00 33.47 29.98 1fna s TRP 22 CO -0.00 -0.72 0.47 -0.51 -2.66 0.00 0.00 176.95 173.52 1fna s ASP 23 N -3.09 6.82 0.33 -2.66 1.01 -1.25 -4.84 116.67 113.00 1fna s ASP 23 Ca 0.30 0.98 -0.27 0.00 0.71 0.00 0.00 52.55 54.27 1fna s ASP 23 Cb 0.05 -2.29 -0.09 0.00 1.01 0.00 0.00 42.92 41.60 1fna s ASP 23 CO 0.08 0.20 1.04 0.00 0.21 0.00 0.00 175.17 176.70 1fna s ALA 24 N -0.47 3.24 1.11 5.23 0.00 -1.26 -4.82 121.76 124.79 1fna s ALA 24 Ca 0.26 0.74 -0.16 0.00 0.00 0.00 0.00 51.96 52.79 1fna s ALA 24 Cb -0.17 -3.27 0.24 0.00 0.00 0.00 0.00 23.12 19.92 1fna s ALA 24 CO 0.13 -0.10 1.11 -1.25 0.00 0.00 0.00 175.76 175.65 1fna s PRO 25 N -1.95 -0.50 0.51 0.00 0.04 -1.26 -4.93 135.00 126.90 1fna s PRO 25 Ca 0.51 0.15 0.32 0.00 0.04 0.00 0.00 61.00 62.02 1fna s PRO 25 Cb -0.25 -1.66 1.33 0.00 0.04 0.00 0.00 34.50 33.95 1fna s PRO 25 CO 0.32 -3.28 1.95 0.00 0.04 0.00 0.00 177.00 176.03 1fna h ALA 26 N -2.28 1.00 -2.33 8.56 0.00 -2.00 -3.45 119.26 118.77 1fna h ALA 26 Ca -0.49 0.00 -0.49 0.00 0.00 0.00 0.00 54.91 53.92 1fna h ALA 26 Cb 1.31 0.00 -0.02 0.00 0.00 0.00 0.00 17.79 19.08 1fna h ALA 26 CO 0.44 0.00 -0.46 0.14 0.00 0.00 0.00 179.25 179.37 1fna s VAL 27 N -3.62 5.14 0.17 0.00 -7.23 -1.26 -5.08 120.40 108.51 1fna s VAL 27 Ca 0.02 -0.96 -0.30 0.00 -1.81 0.00 0.00 61.98 58.93 1fna s VAL 27 Cb 0.09 -3.74 -0.08 0.00 0.56 0.00 0.00 36.38 33.21 1fna s VAL 27 CO 0.52 -0.25 1.30 -0.89 -0.31 0.00 0.00 175.10 175.47 1fna s THR 28 N -1.92 3.36 -0.08 5.32 2.01 -1.26 -5.02 115.64 118.06 1fna s THR 28 Ca 0.34 1.08 0.01 0.00 0.31 0.00 0.00 61.69 63.43 1fna s THR 28 Cb -0.10 -3.69 -0.03 0.00 0.01 0.00 0.00 72.50 68.70 1fna s THR 28 CO 0.28 0.14 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.57 1fna s VAL 29 N 0.38 3.46 -0.08 3.82 1.01 -1.26 -4.58 120.40 123.15 1fna s VAL 29 Ca 0.58 -0.56 -0.20 0.00 0.00 0.00 0.00 61.98 61.80 1fna s VAL 29 Cb -0.35 -2.42 -0.16 0.00 0.00 0.00 0.00 36.38 33.45 1fna s VAL 29 CO 0.35 0.58 0.72 -0.09 0.00 0.00 0.00 175.10 176.66 1fna h ARG 30 N 5.62 -0.10 -3.01 2.72 9.65 -1.04 -3.38 114.38 124.83 1fna h ARG 30 Ca -0.43 0.01 0.05 0.00 -1.10 0.00 0.00 59.98 58.50 1fna h ARG 30 Cb 1.17 0.02 -0.07 0.00 -1.39 0.00 0.00 29.97 29.71 1fna h ARG 30 CO 0.53 0.43 0.22 1.52 2.80 0.00 0.00 179.97 185.48 1fna s TYR 31 N -2.80 -0.26 0.06 2.20 -0.85 -1.09 -1.82 117.35 112.78 1fna s TYR 31 Ca -0.13 -0.14 0.06 0.00 -0.52 0.00 0.00 57.07 56.34 1fna s TYR 31 Cb -0.01 0.67 -0.04 0.00 0.38 0.00 0.00 41.96 42.96 1fna s TYR 31 CO 0.47 -1.14 -0.11 0.71 -1.52 0.00 0.00 175.55 173.96 1fna s TYR 32 N -3.88 2.75 -0.23 -3.49 2.02 0.36 -0.68 117.35 114.20 1fna s TYR 32 Ca 0.09 -0.14 -0.09 0.00 -0.37 0.00 0.00 57.07 56.56 1fna s TYR 32 Cb -0.05 -1.49 -0.04 0.00 -0.40 0.00 0.00 41.96 39.98 1fna s TYR 32 CO 0.02 0.37 0.12 1.03 -1.57 0.00 0.00 175.55 175.52 1fna s ARG 33 N -1.81 3.92 -0.20 -0.62 0.52 -0.37 -1.38 118.95 119.00 1fna s ARG 33 Ca 0.19 -0.35 -0.07 0.00 -0.52 0.00 0.00 55.73 54.97 1fna s ARG 33 Cb -0.11 -3.42 -0.04 0.00 0.52 0.00 0.00 34.95 31.91 1fna s ARG 33 CO 0.10 0.02 0.06 0.42 0.02 0.00 0.00 175.30 175.92 1fna s ILE 34 N 1.12 4.64 0.08 1.52 1.01 -0.07 -1.07 121.20 128.44 1fna s ILE 34 Ca 0.06 -0.08 0.10 0.00 0.00 0.00 0.00 60.65 60.73 1fna s ILE 34 Cb -0.14 -3.11 -0.03 0.00 0.01 0.00 0.00 42.46 39.19 1fna s ILE 34 CO 0.04 0.42 -0.26 0.42 0.00 0.00 0.00 174.94 175.56 1fna s THR 35 N 0.72 2.16 -0.05 2.92 -4.23 0.12 -1.77 115.64 115.49 1fna s THR 35 Ca 0.03 -1.53 -0.20 0.00 -1.18 0.00 0.00 61.69 58.81 1fna s THR 35 Cb -0.13 -1.87 0.04 0.00 1.34 0.00 0.00 72.50 71.87 1fna s THR 35 CO 0.02 0.24 0.44 -0.72 -0.54 0.00 0.00 174.62 174.06 1fna s TYR 36 N -0.92 -0.38 0.16 3.99 1.13 -0.15 -0.87 117.35 120.32 1fna s TYR 36 Ca 0.12 0.69 -0.20 0.00 -1.41 0.00 0.00 57.07 56.28 1fna s TYR 36 Cb -0.10 0.20 0.05 0.00 -1.10 0.00 0.00 41.96 41.01 1fna s TYR 36 CO 0.04 -0.43 0.53 0.20 -2.51 0.00 0.00 175.55 173.38 1fna s GLY 37 N -1.00 -0.42 -0.05 5.49 0.00 -0.87 -0.60 107.32 109.86 1fna s GLY 37 Ca -0.10 0.19 -0.30 0.00 0.00 0.00 0.00 44.72 44.51 1fna s GLY 37 CO 0.05 -0.05 1.34 -0.54 0.00 0.00 0.00 173.10 173.90 1fna s GLU 38 N -3.79 4.29 0.14 2.90 2.02 -1.26 -0.87 118.70 122.13 1fna s GLU 38 Ca 0.03 1.85 -0.31 0.00 0.02 0.00 0.00 54.97 56.56 1fna s GLU 38 Cb -0.00 -3.63 -0.11 0.00 0.10 0.00 0.00 34.13 30.48 1fna s GLU 38 CO -0.11 -0.58 1.81 0.99 0.02 0.00 0.00 175.26 177.40 1fna s THR 39 N 2.67 2.40 -0.02 3.63 2.01 0.57 -1.42 115.64 125.48 1fna s THR 39 Ca 0.61 0.02 0.00 0.00 0.31 0.00 0.00 61.69 62.63 1fna s THR 39 Cb -0.28 -3.02 0.00 0.00 0.01 0.00 0.00 72.50 69.21 1fna s THR 39 CO 0.23 0.00 0.00 0.61 -0.69 0.00 0.00 174.62 174.77 1fna n GLY 40 N 4.19 0.46 3.98 4.40 0.00 -1.26 -4.87 105.19 112.08 1fna n GLY 40 Ca 0.17 -0.10 -0.23 0.00 0.00 0.00 0.00 46.02 45.86 1fna n GLY 40 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1fna s GLY 41 N -2.10 1.77 -0.04 -0.02 0.00 -0.51 -5.04 107.32 101.38 1fna s GLY 41 Ca 0.00 -1.49 0.06 0.00 0.00 0.00 0.00 44.72 43.30 1fna s GLY 41 CO 0.00 -1.02 1.00 1.16 0.00 0.00 0.00 173.10 174.23 1fna n ASN 42 N -2.71 1.77 -4.87 1.64 2.04 -1.26 -4.99 115.26 106.89 1fna n ASN 42 Ca 0.12 -2.25 -0.31 0.00 -0.44 0.00 0.00 54.58 51.70 1fna n ASN 42 Cb 0.60 -0.15 -0.04 0.00 -2.53 0.00 0.00 39.78 37.66 1fna n ASN 42 CO 0.00 0.00 0.00 -0.44 -0.44 0.00 0.00 177.26 176.38 1fna s SER 43 N -1.51 6.58 0.66 0.53 0.01 -1.26 -5.04 113.70 113.67 1fna s SER 43 Ca 0.10 1.21 -0.17 0.00 1.31 0.00 0.00 55.95 58.40 1fna s SER 43 Cb 0.09 -2.35 -0.00 0.00 0.21 0.00 0.00 66.02 63.97 1fna s SER 43 CO 0.01 -0.39 1.23 -2.16 0.41 0.00 0.00 173.24 172.35 1fna s PRO 44 N -3.72 2.55 0.63 12.44 0.04 -1.26 -4.90 135.00 140.78 1fna s PRO 44 Ca 0.53 1.87 -0.16 0.00 0.04 0.00 0.00 61.00 63.28 1fna s PRO 44 Cb -0.10 -1.87 -0.01 0.00 0.04 0.00 0.00 34.50 32.55 1fna s PRO 44 CO 0.29 -1.55 1.11 0.08 0.04 0.00 0.00 177.00 176.97 1fna s VAL 45 N -1.68 3.26 0.18 -0.36 1.01 -1.26 -4.95 120.40 116.60 1fna s VAL 45 Ca 0.78 0.62 0.00 0.00 0.00 0.00 0.00 61.98 63.38 1fna s VAL 45 Cb -0.32 -3.15 -0.04 0.00 0.00 0.00 0.00 36.38 32.87 1fna s VAL 45 CO 0.39 -0.33 0.35 -1.10 0.00 0.00 0.00 175.10 174.42 1fna s GLN 46 N -3.93 3.50 -0.10 2.72 -1.52 0.23 -4.92 119.66 115.63 1fna s GLN 46 Ca 0.68 -0.41 -0.11 0.00 -1.95 0.00 0.00 55.36 53.57 1fna s GLN 46 Cb -0.21 -2.88 0.03 0.00 -0.22 0.00 0.00 33.01 29.73 1fna s GLN 46 CO 0.38 0.44 0.31 -2.00 -0.25 0.00 0.00 175.29 174.18 1fna s GLU 47 N -3.24 0.41 0.11 2.91 2.12 -1.26 -0.98 118.70 118.77 1fna s GLU 47 Ca 0.37 0.33 -0.05 0.00 0.36 0.00 0.00 54.97 55.98 1fna s GLU 47 Cb -0.11 0.20 -0.02 0.00 0.26 0.00 0.00 34.13 34.45 1fna s GLU 47 CO 0.29 -0.06 0.13 -0.59 -0.54 0.00 0.00 175.26 174.48 1fna s PHE 48 N -0.08 0.50 0.02 5.30 -0.12 -0.73 -4.99 117.98 117.87 1fna s PHE 48 Ca -0.02 -0.92 0.02 0.00 -0.05 0.00 0.00 56.93 55.95 1fna s PHE 48 Cb -0.03 -0.25 -0.04 0.00 -0.63 0.00 0.00 43.02 42.07 1fna s PHE 48 CO 0.01 -0.55 0.03 0.99 -0.05 0.00 0.00 175.22 175.65 1fna s THR 49 N -3.95 4.32 -0.07 -4.49 2.01 -1.26 -0.89 115.64 111.30 1fna s THR 49 Ca 0.14 -0.63 0.05 0.00 0.31 0.00 0.00 61.69 61.56 1fna s THR 49 Cb 0.06 -2.98 -0.01 0.00 0.01 0.00 0.00 72.50 69.58 1fna s THR 49 CO -0.04 0.30 -0.24 -0.69 -0.69 0.00 0.00 174.62 173.26 1fna s VAL 50 N -1.18 2.15 0.46 3.82 1.01 -0.48 -4.98 120.40 121.19 1fna s VAL 50 Ca 0.22 -1.02 -0.23 0.00 0.00 0.00 0.00 61.98 60.95 1fna s VAL 50 Cb -0.12 -1.80 -0.09 0.00 0.00 0.00 0.00 36.38 34.37 1fna s VAL 50 CO 0.14 0.57 1.03 -2.65 0.00 0.00 0.00 175.10 174.18 1fna n PRO 51 N 3.13 1.33 0.08 2.72 -0.02 -1.26 -0.48 135.00 140.49 1fna n PRO 51 Ca -0.18 0.48 0.06 0.00 -2.02 0.00 0.00 63.50 61.84 1fna n PRO 51 Cb 0.52 -2.11 0.31 0.00 -0.02 0.00 0.00 33.50 32.21 1fna n PRO 51 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1fna n GLY 52 N 1.17 -0.77 0.07 -1.23 0.00 -0.76 -1.85 105.19 101.82 1fna n GLY 52 Ca 0.10 0.08 0.12 0.00 0.00 0.00 0.00 46.02 46.33 1fna n GLY 52 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1fna n SER 53 N -1.87 0.68 -4.89 1.61 3.41 -1.26 -4.69 113.62 106.60 1fna n SER 53 Ca -0.00 0.24 -0.21 0.00 -0.26 0.00 0.00 58.87 58.64 1fna n SER 53 Cb 0.05 -0.13 -0.03 0.00 -0.26 0.00 0.00 64.21 63.84 1fna n SER 53 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 1fna s LYS 54 N -3.13 2.91 -0.00 4.33 -0.14 -0.77 -5.04 119.74 117.90 1fna s LYS 54 Ca 0.08 -1.14 0.00 0.00 -1.36 0.00 0.00 55.97 53.55 1fna s LYS 54 Cb 0.14 -2.61 0.00 0.00 -1.68 0.00 0.00 37.83 33.68 1fna s LYS 54 CO 0.67 0.16 0.96 -1.13 -0.76 0.00 0.00 175.35 175.26 1fna n SER 55 N -1.41 0.00 -4.12 2.83 3.41 -1.26 -4.92 113.62 108.15 1fna n SER 55 Ca -0.03 -1.92 -0.10 0.00 -0.26 0.00 0.00 58.87 56.56 1fna n SER 55 Cb 0.59 -0.18 -0.10 0.00 -0.26 0.00 0.00 64.21 64.25 1fna n SER 55 CO 0.00 0.00 0.00 0.42 -0.16 0.00 0.00 175.04 175.30 1fna s THR 56 N -0.00 0.49 -0.12 6.66 -4.23 -1.26 -1.57 115.64 115.61 1fna s THR 56 Ca 0.00 -1.71 -0.30 0.00 -1.18 0.00 0.00 61.69 58.51 1fna s THR 56 Cb 0.00 -1.39 0.09 0.00 1.34 0.00 0.00 72.50 72.54 1fna s THR 56 CO 0.00 -0.82 0.79 0.00 -0.54 0.00 0.00 174.62 174.05 1fna s ALA 57 N -3.25 -1.82 -0.08 3.99 0.00 -0.73 -4.99 121.76 114.87 1fna s ALA 57 Ca 0.05 1.50 -0.14 0.00 0.00 0.00 0.00 51.96 53.38 1fna s ALA 57 Cb 0.03 -0.40 -0.05 0.00 0.00 0.00 0.00 23.12 22.70 1fna s ALA 57 CO -0.05 -0.34 0.34 0.99 0.00 0.00 0.00 175.76 176.69 1fna s THR 58 N -0.90 5.20 -0.18 0.00 2.01 -1.26 -1.13 115.64 119.37 1fna s THR 58 Ca -0.07 0.67 -0.03 0.00 0.31 0.00 0.00 61.69 62.57 1fna s THR 58 Cb -0.01 -3.65 -0.02 0.00 0.01 0.00 0.00 72.50 68.83 1fna s THR 58 CO 0.06 0.50 -0.05 -0.63 -0.69 0.00 0.00 174.62 173.81 1fna s ILE 59 N -0.45 3.51 0.46 1.82 1.01 0.10 -4.97 121.20 122.68 1fna s ILE 59 Ca 0.20 -0.47 0.01 0.00 0.00 0.00 0.00 60.65 60.40 1fna s ILE 59 Cb -0.15 -2.56 -0.00 0.00 0.01 0.00 0.00 42.46 39.76 1fna s ILE 59 CO 0.09 0.46 0.04 -1.54 0.00 0.00 0.00 174.94 173.99 1fna n SER 60 N 4.16 2.70 -0.94 3.58 3.41 -1.26 -0.83 113.62 124.44 1fna n SER 60 Ca -0.18 -3.12 -0.09 0.00 -0.26 0.00 0.00 58.87 55.22 1fna n SER 60 Cb 0.52 0.54 -0.01 0.00 -0.26 0.00 0.00 64.21 65.00 1fna n SER 60 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1fna n GLY 61 N -0.77 0.23 3.93 5.00 0.00 -1.15 -4.96 105.19 107.47 1fna n GLY 61 Ca -0.16 -0.54 -0.25 0.00 0.00 0.00 0.00 46.02 45.07 1fna n GLY 61 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1fna s LEU 62 N -2.42 3.23 -0.08 0.99 1.43 -0.42 -5.07 118.68 116.34 1fna s LEU 62 Ca 0.00 0.53 -0.04 0.00 -1.03 0.00 0.00 54.13 53.59 1fna s LEU 62 Cb 0.00 -3.34 -0.04 0.00 0.03 0.00 0.00 46.19 42.85 1fna s LEU 62 CO 0.00 -1.11 0.09 -0.54 0.23 0.00 0.00 176.35 175.02 1fna s LYS 63 N -4.95 3.24 0.43 1.70 1.02 -1.26 -4.54 119.74 115.38 1fna s LYS 63 Ca 0.54 -0.29 -0.24 0.00 0.02 0.00 0.00 55.97 56.00 1fna s LYS 63 Cb -0.10 -3.01 -0.08 0.00 -0.52 0.00 0.00 37.83 34.12 1fna s LYS 63 CO 0.43 0.73 1.18 -2.14 -0.92 0.00 0.00 175.35 174.63 1fna s PRO 64 N -1.20 3.91 -1.57 -1.68 0.02 -1.12 -3.60 135.00 129.77 1fna s PRO 64 Ca 0.17 1.85 -0.04 0.00 0.02 0.00 0.00 61.00 63.00 1fna s PRO 64 Cb -0.12 -2.57 0.01 0.00 0.02 0.00 0.00 34.50 31.84 1fna s PRO 64 CO 0.07 -0.44 0.54 0.41 -0.33 0.00 0.00 177.00 177.24 1fna n GLY 65 N 0.57 -0.52 3.36 0.52 0.00 -0.80 -4.90 105.19 103.41 1fna n GLY 65 Ca 0.05 0.12 -0.31 0.00 0.00 0.00 0.00 46.02 45.88 1fna n GLY 65 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1fna s VAL 66 N -3.15 2.34 -0.08 1.61 1.01 -1.23 -4.86 120.40 116.03 1fna s VAL 66 Ca 0.28 -1.02 -0.26 0.00 0.00 0.00 0.00 61.98 60.98 1fna s VAL 66 Cb -0.12 -1.85 -0.03 0.00 0.00 0.00 0.00 36.38 34.38 1fna s VAL 66 CO 0.34 0.57 0.82 -0.62 0.00 0.00 0.00 175.10 176.22 1fna s ASP 67 N -0.68 7.08 0.08 3.32 2.15 -1.26 -1.57 116.67 125.79 1fna s ASP 67 Ca 0.11 1.31 0.08 0.00 0.43 0.00 0.00 52.55 54.48 1fna s ASP 67 Cb -0.10 -2.47 -0.04 0.00 -0.30 0.00 0.00 42.92 40.01 1fna s ASP 67 CO -0.00 -0.25 -0.19 -0.31 -0.17 0.00 0.00 175.17 174.24 1fna s TYR 68 N 1.31 2.52 -0.20 -5.34 1.51 0.39 -0.32 117.35 117.21 1fna s TYR 68 Ca 0.42 -0.28 -0.07 0.00 -1.01 0.00 0.00 57.07 56.13 1fna s TYR 68 Cb -0.18 -1.40 -0.04 0.00 -0.11 0.00 0.00 41.96 40.24 1fna s TYR 68 CO 0.19 0.30 0.06 0.99 -1.11 0.00 0.00 175.55 175.98 1fna s THR 69 N -1.01 4.53 -0.08 -0.71 2.01 -0.05 -1.33 115.64 119.01 1fna s THR 69 Ca 0.16 -0.12 0.03 0.00 0.31 0.00 0.00 61.69 62.07 1fna s THR 69 Cb -0.10 -3.07 0.01 0.00 0.01 0.00 0.00 72.50 69.35 1fna s THR 69 CO 0.07 0.42 -0.16 -0.63 -0.69 0.00 0.00 174.62 173.62 1fna s ILE 70 N 0.83 1.45 0.01 1.82 1.01 0.58 -2.05 121.20 124.86 1fna s ILE 70 Ca 0.03 -0.67 0.04 0.00 0.00 0.00 0.00 60.65 60.05 1fna s ILE 70 Cb -0.14 -1.29 -0.01 0.00 0.01 0.00 0.00 42.46 41.03 1fna s ILE 70 CO 0.02 0.43 -0.12 -0.89 0.00 0.00 0.00 174.94 174.38 1fna s THR 71 N 0.54 0.92 -0.06 2.92 2.01 -0.05 -0.69 115.64 121.22 1fna s THR 71 Ca -0.16 -0.67 0.05 0.00 0.31 0.00 0.00 61.69 61.22 1fna s THR 71 Cb -0.16 -0.80 -0.02 0.00 0.01 0.00 0.00 72.50 71.53 1fna s THR 71 CO 0.05 0.13 -0.20 -0.69 -0.69 0.00 0.00 174.62 173.22 1fna s VAL 72 N -0.51 2.49 -0.01 3.82 1.01 0.10 -0.71 120.40 126.59 1fna s VAL 72 Ca 0.03 -0.92 0.07 0.00 0.00 0.00 0.00 61.98 61.16 1fna s VAL 72 Cb -0.06 -1.94 -0.02 0.00 0.00 0.00 0.00 36.38 34.36 1fna s VAL 72 CO 0.00 0.57 -0.23 -0.31 0.00 0.00 0.00 175.10 175.13 1fna s TYR 73 N -0.31 2.08 -0.11 5.22 1.51 -0.23 -1.74 117.35 123.77 1fna s TYR 73 Ca 0.01 -0.39 -0.04 0.00 -1.01 0.00 0.00 57.07 55.64 1fna s TYR 73 Cb -0.13 -1.33 -0.04 0.00 -0.11 0.00 0.00 41.96 40.35 1fna s TYR 73 CO 0.02 -0.03 0.05 0.00 -1.11 0.00 0.00 175.55 174.48 1fna s ALA 74 N -0.56 3.47 -0.15 3.71 0.00 -1.26 -1.24 121.76 125.74 1fna s ALA 74 Ca 0.09 -0.75 0.01 0.00 0.00 0.00 0.00 51.96 51.31 1fna s ALA 74 Cb -0.09 -1.68 0.00 0.00 0.00 0.00 0.00 23.12 21.35 1fna s ALA 74 CO -0.01 0.53 -0.17 0.08 0.00 0.00 0.00 175.76 176.19 1fna s VAL 75 N -0.73 2.49 0.34 0.00 1.01 0.14 -3.70 120.40 119.95 1fna s VAL 75 Ca 0.12 -0.83 0.07 0.00 0.00 0.00 0.00 61.98 61.33 1fna s VAL 75 Cb -0.12 -2.03 -0.01 0.00 0.00 0.00 0.00 36.38 34.22 1fna s VAL 75 CO 0.02 0.53 0.44 0.42 0.00 0.00 0.00 175.10 176.51 1fna s THR 76 N 0.79 3.89 -0.33 3.92 -4.23 -1.26 -0.43 115.64 117.99 1fna s THR 76 Ca -0.06 -1.07 0.04 0.00 -1.18 0.00 0.00 61.69 59.41 1fna s THR 76 Cb -0.15 -3.34 0.46 0.00 1.34 0.00 0.00 72.50 70.81 1fna s THR 76 CO -0.00 -0.15 1.56 0.61 -0.54 0.00 0.00 174.62 176.10 1fna n GLY 77 N -1.60 3.47 0.26 3.99 0.00 -1.26 -4.04 105.19 106.01 1fna n GLY 77 Ca 0.00 -0.70 0.03 0.00 0.00 0.00 0.00 46.02 45.34 1fna n GLY 77 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1fna n ARG 78 N -0.43 1.53 0.00 1.61 1.74 -1.26 -5.06 116.66 114.80 1fna n ARG 78 Ca 0.36 -1.35 0.00 0.00 -0.77 0.00 0.00 57.85 56.10 1fna n ARG 78 Cb 1.22 -1.12 0.00 0.00 -1.02 0.00 0.00 32.46 31.54 1fna n ARG 78 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1fna n GLY 79 N 0.12 3.50 3.67 -0.13 0.00 -1.26 -5.13 105.19 105.96 1fna n GLY 79 Ca 0.04 -0.38 -0.36 0.00 0.00 0.00 0.00 46.02 45.33 1fna n GLY 79 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 1fna s ASP 80 N 0.00 6.06 0.00 1.61 2.15 -1.26 -4.61 116.67 120.62 1fna s ASP 80 Ca 0.00 0.14 0.00 0.00 0.43 0.00 0.00 52.55 53.12 1fna s ASP 80 Cb 0.00 -2.08 0.00 0.00 -0.30 0.00 0.00 42.92 40.54 1fna s ASP 80 CO 0.00 0.11 0.00 -1.20 -0.17 0.00 0.00 175.17 173.91 1fna n SER 81 N 3.96 0.00 0.00 -0.34 7.64 -1.26 -4.94 113.62 118.69 1fna n SER 81 Ca -0.16 0.00 0.02 0.00 1.01 0.00 0.00 58.87 59.74 1fna n SER 81 Cb 0.52 0.00 0.10 0.00 -1.01 0.00 0.00 64.21 63.82 1fna n SER 81 CO 0.00 0.00 0.00 -0.81 -3.01 0.00 0.00 175.04 171.22 1fna n PRO 82 N -0.06 0.05 -0.97 1.43 -0.04 -1.26 -3.46 135.00 130.69 1fna n PRO 82 Ca 0.00 0.26 -0.12 0.00 -0.04 0.00 0.00 63.50 63.60 1fna n PRO 82 Cb 0.00 -1.50 -0.16 0.00 -0.04 0.00 0.00 33.50 31.80 1fna n PRO 82 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1fna n ALA 83 N -1.30 6.23 -0.33 0.55 0.00 -1.26 -4.07 120.51 120.33 1fna n ALA 83 Ca 0.02 -1.81 0.00 0.00 0.00 0.00 0.00 53.44 51.65 1fna n ALA 83 Cb 0.03 -2.34 0.00 0.00 0.00 0.00 0.00 19.45 17.14 1fna n ALA 83 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1fna n SER 84 N 2.54 0.00 -3.64 0.00 7.64 -1.22 -4.83 113.62 114.10 1fna n SER 84 Ca 0.42 0.00 -0.07 0.00 1.01 0.00 0.00 58.87 60.24 1fna n SER 84 Cb 0.88 0.00 -0.07 0.00 -1.01 0.00 0.00 64.21 64.01 1fna n SER 84 CO 0.00 0.00 0.00 -0.44 -3.01 0.00 0.00 175.04 171.59 1fna s SER 85 N -2.79 -0.62 0.15 6.43 0.01 -1.24 -4.90 113.70 110.74 1fna s SER 85 Ca 0.00 1.06 -0.34 0.00 1.31 0.00 0.00 55.95 57.98 1fna s SER 85 Cb 0.00 1.18 -0.15 0.00 0.21 0.00 0.00 66.02 67.26 1fna s SER 85 CO 0.00 -0.17 1.42 2.29 0.41 0.00 0.00 173.24 177.19 1fna n LYS 86 N 3.29 1.69 -1.95 12.44 2.85 -1.26 -4.17 118.16 131.05 1fna n LYS 86 Ca -0.17 0.61 -0.37 0.00 -1.05 0.00 0.00 58.31 57.34 1fna n LYS 86 Cb 0.57 -2.29 0.04 0.00 -0.65 0.00 0.00 35.03 32.70 1fna n LYS 86 CO 0.00 0.00 0.00 -2.14 -0.05 0.00 0.00 177.40 175.21 1fna s PRO 87 N 0.39 2.99 -0.10 -1.58 0.02 -1.26 -4.83 135.00 130.63 1fna s PRO 87 Ca 0.78 1.93 0.04 0.00 0.02 0.00 0.00 61.00 63.77 1fna s PRO 87 Cb -0.78 -2.00 -0.00 0.00 0.02 0.00 0.00 34.50 31.73 1fna s PRO 87 CO 0.44 -1.22 -0.22 0.96 -0.33 0.00 0.00 177.00 176.63 1fna s ILE 88 N -1.51 2.22 0.10 2.83 -4.36 -0.71 -4.97 121.20 114.81 1fna s ILE 88 Ca 0.76 -0.97 0.02 0.00 -0.26 0.00 0.00 60.65 60.21 1fna s ILE 88 Cb -0.33 -1.86 -0.04 0.00 1.25 0.00 0.00 42.46 41.48 1fna s ILE 88 CO 0.37 0.56 -0.07 -0.44 0.24 0.00 0.00 174.94 175.59 1fna s SER 89 N 0.25 1.23 0.07 4.36 0.01 -1.26 -0.72 113.70 117.63 1fna s SER 89 Ca -0.15 -0.98 -0.16 0.00 1.31 0.00 0.00 55.95 55.97 1fna s SER 89 Cb -0.17 0.08 0.03 0.00 0.21 0.00 0.00 66.02 66.17 1fna s SER 89 CO 0.08 -0.43 0.37 0.27 0.41 0.00 0.00 173.24 173.93 1fna s ILE 90 N -3.46 0.07 -0.11 1.44 -4.36 0.13 -4.93 121.20 109.98 1fna s ILE 90 Ca 0.11 -0.58 -0.01 0.00 -0.26 0.00 0.00 60.65 59.91 1fna s ILE 90 Cb 0.04 -1.02 -0.03 0.00 1.25 0.00 0.00 42.46 42.70 1fna s ILE 90 CO -0.04 -0.32 -0.08 0.20 0.24 0.00 0.00 174.94 174.95 1fna s ASN 91 N -2.26 4.53 -0.07 4.36 -0.87 -1.26 -0.30 114.94 119.07 1fna s ASN 91 Ca -0.03 -0.13 -0.03 0.00 -1.57 0.00 0.00 52.86 51.10 1fna s ASN 91 Cb 0.00 -1.44 0.04 0.00 -0.02 0.00 0.00 41.25 39.83 1fna s ASN 91 CO -0.05 0.26 0.15 -0.47 -2.57 0.00 0.00 177.10 174.42 1fna s TYR 92 N -0.19 -0.18 -0.22 2.20 5.04 -0.44 -4.97 117.35 118.58 1fna s TYR 92 Ca 0.02 0.49 -0.09 0.00 -2.44 0.00 0.00 57.07 55.06 1fna s TYR 92 Cb -0.13 -0.06 -0.04 0.00 0.35 0.00 0.00 41.96 42.08 1fna s TYR 92 CO 0.03 -0.16 0.12 0.50 -1.34 0.00 0.00 175.55 174.69 1fna s ARG 93 N 1.06 3.99 0.34 4.97 3.52 -1.26 -0.47 118.95 131.11 1fna s ARG 93 Ca -0.08 -0.32 -0.28 0.00 -0.13 0.00 0.00 55.73 54.92 1fna s ARG 93 Cb -0.10 -3.41 -0.09 0.00 -1.56 0.00 0.00 34.95 29.78 1fna s ARG 93 CO -0.06 0.09 1.21 0.95 -0.81 0.00 0.00 175.30 176.69 1fna s THR 94 N 0.92 3.04 0.93 4.11 -4.23 -0.61 -4.89 115.64 114.91 1fna s THR 94 Ca 0.06 0.99 -0.12 0.00 -1.18 0.00 0.00 61.69 61.44 1fna s THR 94 Cb -0.13 -3.60 0.15 0.00 1.34 0.00 0.00 72.50 70.25 1fna s THR 94 CO 0.03 0.19 1.09 -1.83 -0.54 0.00 0.00 174.62 173.56 1fna s GLU 95 N -1.88 0.98 0.00 3.99 -1.05 -1.26 -1.90 118.70 117.57 1fna s GLU 95 Ca 0.51 0.86 0.28 0.00 -0.15 0.00 0.00 54.97 56.47 1fna s GLU 95 Cb -0.35 -1.77 1.00 0.00 -0.44 0.00 0.00 34.13 32.56 1fna s GLU 95 CO 0.45 -2.45 1.71 -0.89 0.95 0.00 0.00 175.26 175.04