#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1f56 s VAL 2 N 0.00 2.67 -0.02 0.00 1.01 -1.26 -0.37 120.40 122.43 1f56 s VAL 2 Ca 0.00 -0.79 0.06 0.00 0.00 0.00 0.00 61.98 61.25 1f56 s VAL 2 Cb 0.00 -2.10 -0.02 0.00 0.00 0.00 0.00 36.38 34.27 1f56 s VAL 2 CO 0.00 0.53 -0.21 -0.31 0.00 0.00 0.00 175.10 175.12 1f56 s TYR 3 N 0.47 1.86 -0.14 5.22 1.51 -0.14 -4.99 117.35 121.14 1f56 s TYR 3 Ca -0.12 -0.35 -0.15 0.00 -1.01 0.00 0.00 57.07 55.44 1f56 s TYR 3 Cb -0.16 -1.20 -0.05 0.00 -0.11 0.00 0.00 41.96 40.44 1f56 s TYR 3 CO 0.05 -0.03 0.34 -0.80 -1.11 0.00 0.00 175.55 174.00 1f56 s ASN 4 N -0.48 6.52 -0.13 2.29 0.01 -1.26 0.05 114.94 121.95 1f56 s ASN 4 Ca 0.08 0.62 -0.01 0.00 -0.71 0.00 0.00 52.86 52.83 1f56 s ASN 4 Cb -0.08 -2.21 -0.02 0.00 0.41 0.00 0.00 41.25 39.35 1f56 s ASN 4 CO -0.01 0.10 -0.09 -0.63 -1.51 0.00 0.00 177.10 174.96 1f56 s ILE 5 N 0.34 3.40 -0.77 0.60 -1.09 0.18 -4.71 121.20 119.16 1f56 s ILE 5 Ca 0.19 -0.54 -0.24 0.00 -2.23 0.00 0.00 60.65 57.83 1f56 s ILE 5 Cb -0.14 -2.45 0.05 0.00 -1.58 0.00 0.00 42.46 38.35 1f56 s ILE 5 CO 0.06 0.52 1.20 -0.83 -1.23 0.00 0.00 174.94 174.66 1f56 s GLY 6 N 0.24 1.17 -0.58 6.18 0.00 0.71 -1.39 107.32 113.66 1f56 s GLY 6 Ca -0.06 -1.76 -0.23 0.00 0.00 0.00 0.00 44.72 42.67 1f56 s GLY 6 CO 0.04 2.43 0.90 0.86 0.00 0.00 0.00 173.10 177.33 1f56 s TRP 7 N 4.88 2.80 0.20 1.90 -0.00 -0.85 -2.15 118.94 125.70 1f56 s TRP 7 Ca 0.33 -0.24 -0.07 0.00 -0.00 0.00 0.00 56.10 56.11 1f56 s TRP 7 Cb -0.09 -4.06 0.03 0.00 -0.00 0.00 0.00 33.47 29.35 1f56 s TRP 7 CO 0.08 -1.39 0.40 -1.13 -0.00 0.00 0.00 176.95 174.90 1f56 n SER 8 N 7.34 -1.15 -0.33 5.86 3.41 -1.26 -4.56 113.62 122.93 1f56 n SER 8 Ca -0.01 -1.83 0.04 0.00 -0.26 0.00 0.00 58.87 56.81 1f56 n SER 8 Cb 0.47 1.93 0.23 0.00 -0.26 0.00 0.00 64.21 66.57 1f56 n SER 8 CO 0.00 0.00 0.00 -0.26 -0.16 0.00 0.00 175.04 174.62 1f56 h PHE 9 N 1.51 1.10 -3.64 7.33 0.04 -1.92 -3.05 116.94 118.31 1f56 h PHE 9 Ca -0.17 0.03 -0.76 0.00 2.80 0.00 0.00 57.97 59.87 1f56 h PHE 9 Cb 0.63 -0.36 -0.30 0.00 2.20 0.00 0.00 35.95 38.13 1f56 h PHE 9 CO 0.00 0.55 0.08 -0.80 -0.60 0.00 0.00 178.31 177.53 1f56 s ASN 10 N -5.92 6.52 0.50 2.17 -0.87 -1.26 -4.45 114.94 111.63 1f56 s ASN 10 Ca -0.12 -3.11 -0.23 0.00 -1.57 0.00 0.00 52.86 47.82 1f56 s ASN 10 Cb 0.20 -2.10 -0.06 0.00 -0.02 0.00 0.00 41.25 39.27 1f56 s ASN 10 CO 0.80 -0.40 1.38 -0.69 -2.57 0.00 0.00 177.10 175.62 1f56 s VAL 11 N -0.48 2.13 0.06 1.60 1.01 -1.16 -4.93 120.40 118.63 1f56 s VAL 11 Ca 0.22 0.10 -0.10 0.00 0.00 0.00 0.00 61.98 62.20 1f56 s VAL 11 Cb -0.11 -3.06 0.01 0.00 0.00 0.00 0.00 36.38 33.22 1f56 s VAL 11 CO -0.08 0.01 0.23 0.54 0.00 0.00 0.00 175.10 175.79 1f56 s ASN 12 N -0.77 0.01 0.00 3.32 2.20 -0.92 -4.91 114.94 113.88 1f56 s ASN 12 Ca 0.66 -0.40 0.00 0.00 -0.94 0.00 0.00 52.86 52.18 1f56 s ASN 12 Cb -0.41 0.32 0.00 0.00 -2.00 0.00 0.00 41.25 39.16 1f56 s ASN 12 CO 0.51 -0.63 0.00 0.61 -2.94 0.00 0.00 177.10 174.65 1f56 n GLY 13 N 0.43 0.30 2.54 0.45 0.00 -1.26 -0.21 105.19 107.45 1f56 n GLY 13 Ca -0.18 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.57 1f56 n GLY 13 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f56 n ALA 14 N -1.70 5.00 -1.19 4.61 0.00 -1.26 -4.67 120.51 121.30 1f56 n ALA 14 Ca 0.00 -4.37 0.00 0.00 0.00 0.00 0.00 53.44 49.07 1f56 n ALA 14 Cb 0.00 -0.57 0.00 0.00 0.00 0.00 0.00 19.45 18.88 1f56 n ALA 14 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 1f56 n ARG 15 N -0.45 0.00 -0.89 0.00 1.85 -1.26 -4.91 116.66 111.01 1f56 n ARG 15 Ca 0.38 -0.43 -0.00 0.00 -1.00 0.00 0.00 57.85 56.79 1f56 n ARG 15 Cb 0.62 -0.42 -0.01 0.00 -1.05 0.00 0.00 32.46 31.61 1f56 n ARG 15 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1f56 n GLY 16 N 0.00 0.75 3.54 2.89 0.00 -1.26 -5.13 105.19 105.98 1f56 n GLY 16 Ca 0.00 -0.24 -0.25 0.00 0.00 0.00 0.00 46.02 45.53 1f56 n GLY 16 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1f56 s LYS 17 N 0.00 1.82 -0.67 1.61 3.01 -1.26 -5.10 119.74 119.15 1f56 s LYS 17 Ca 0.09 -2.03 -0.02 0.00 -1.01 0.00 0.00 55.97 53.00 1f56 s LYS 17 Cb 0.11 -1.21 0.17 0.00 -1.01 0.00 0.00 37.83 35.89 1f56 s LYS 17 CO -0.05 -0.15 0.49 0.45 0.51 0.00 0.00 175.35 176.60 1f56 s SER 18 N -3.60 5.29 0.28 2.83 0.15 -1.26 -5.07 113.70 112.32 1f56 s SER 18 Ca 0.34 -3.02 -0.29 0.00 0.70 0.00 0.00 55.95 53.68 1f56 s SER 18 Cb 0.09 -1.85 -0.10 0.00 -1.71 0.00 0.00 66.02 62.45 1f56 s SER 18 CO 0.16 -0.33 1.30 -0.36 1.20 0.00 0.00 173.24 175.22 1f56 s PHE 19 N -0.31 3.16 0.04 3.44 0.40 -1.26 -4.99 117.98 118.46 1f56 s PHE 19 Ca 0.19 1.34 0.06 0.00 -0.60 0.00 0.00 56.93 57.92 1f56 s PHE 19 Cb -0.18 -3.64 -0.02 0.00 0.51 0.00 0.00 43.02 39.69 1f56 s PHE 19 CO -0.05 -1.83 -0.17 1.03 0.70 0.00 0.00 175.22 174.90 1f56 s ARG 20 N -1.13 1.14 0.31 0.44 1.81 -1.26 -1.97 118.95 118.30 1f56 s ARG 20 Ca 0.52 -0.86 -0.28 0.00 -1.72 0.00 0.00 55.73 53.39 1f56 s ARG 20 Cb -0.38 -1.21 -0.13 0.00 -0.45 0.00 0.00 34.95 32.77 1f56 s ARG 20 CO 0.46 0.30 1.15 0.00 -0.68 0.00 0.00 175.30 176.54 1f56 n ALA 21 N 1.83 0.54 0.00 2.13 0.00 -1.26 -0.93 120.51 122.83 1f56 n ALA 21 Ca -0.18 0.38 0.00 0.00 0.00 0.00 0.00 53.44 53.64 1f56 n ALA 21 Cb 0.54 -2.14 0.00 0.00 0.00 0.00 0.00 19.45 17.85 1f56 n ALA 21 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1f56 n GLY 22 N 1.00 3.26 3.73 0.00 0.00 0.06 -4.97 105.19 108.28 1f56 n GLY 22 Ca 0.07 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.76 1f56 n GLY 22 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 1f56 s ASP 23 N -0.30 4.24 -0.09 1.61 1.01 -0.10 -4.59 116.67 118.44 1f56 s ASP 23 Ca 0.00 2.20 0.03 0.00 0.71 0.00 0.00 52.55 55.49 1f56 s ASP 23 Cb 0.00 -2.57 -0.01 0.00 1.01 0.00 0.00 42.92 41.35 1f56 s ASP 23 CO 0.00 -2.22 -0.20 -0.69 0.21 0.00 0.00 175.17 172.27 1f56 s VAL 24 N -2.25 2.50 -0.06 -1.27 1.01 0.50 -0.48 120.40 120.34 1f56 s VAL 24 Ca 0.70 -0.88 -0.02 0.00 0.00 0.00 0.00 61.98 61.78 1f56 s VAL 24 Cb -0.25 -1.98 -0.04 0.00 0.00 0.00 0.00 36.38 34.11 1f56 s VAL 24 CO 0.47 0.55 0.05 -0.76 0.00 0.00 0.00 175.10 175.42 1f56 s LEU 25 N 0.09 3.82 -0.30 3.92 1.43 0.86 -0.97 118.68 127.53 1f56 s LEU 25 Ca -0.09 0.20 0.01 0.00 -1.03 0.00 0.00 54.13 53.22 1f56 s LEU 25 Cb -0.15 -2.01 0.07 0.00 0.03 0.00 0.00 46.19 44.12 1f56 s LEU 25 CO 0.06 0.35 -0.01 -0.69 0.23 0.00 0.00 176.35 176.28 1f56 s VAL 26 N -1.02 2.57 -0.36 -1.59 1.01 0.11 -0.27 120.40 120.85 1f56 s VAL 26 Ca 0.17 -1.75 -0.28 0.00 0.00 0.00 0.00 61.98 60.12 1f56 s VAL 26 Cb -0.12 -2.60 0.02 0.00 0.00 0.00 0.00 36.38 33.68 1f56 s VAL 26 CO 0.07 -0.24 1.06 -0.36 0.00 0.00 0.00 175.10 175.62 1f56 s PHE 27 N 1.11 3.07 -0.20 5.22 0.40 0.00 -0.64 117.98 126.94 1f56 s PHE 27 Ca -0.02 1.02 -0.06 0.00 -0.60 0.00 0.00 56.93 57.27 1f56 s PHE 27 Cb -0.20 -3.82 -0.03 0.00 0.51 0.00 0.00 43.02 39.48 1f56 s PHE 27 CO -0.04 -0.87 0.02 0.15 0.70 0.00 0.00 175.22 175.18 1f56 s LYS 28 N 3.77 3.70 0.25 0.44 1.02 -0.49 -2.25 119.74 126.18 1f56 s LYS 28 Ca 0.44 -0.48 -0.21 0.00 0.02 0.00 0.00 55.97 55.75 1f56 s LYS 28 Cb -0.11 -3.15 0.06 0.00 -0.52 0.00 0.00 37.83 34.11 1f56 s LYS 28 CO 0.19 0.03 0.90 1.52 -0.92 0.00 0.00 175.35 177.08 1f56 s TYR 29 N 0.97 -0.01 -0.15 3.18 1.13 -0.53 -2.02 117.35 119.92 1f56 s TYR 29 Ca 0.02 -0.45 -0.28 0.00 -1.41 0.00 0.00 57.07 54.95 1f56 s TYR 29 Cb -0.14 0.72 -0.01 0.00 -1.10 0.00 0.00 41.96 41.43 1f56 s TYR 29 CO 0.02 -1.13 0.97 0.42 -2.51 0.00 0.00 175.55 173.32 1f56 s ILE 30 N -2.79 4.79 0.19 -3.49 -1.09 -1.26 -4.51 121.20 113.03 1f56 s ILE 30 Ca 0.16 1.93 -0.33 0.00 -2.23 0.00 0.00 60.65 60.18 1f56 s ILE 30 Cb -0.03 -4.26 -0.13 0.00 -1.58 0.00 0.00 42.46 36.45 1f56 s ILE 30 CO 0.06 -0.03 1.67 1.17 -1.23 0.00 0.00 174.94 176.58 1f56 n LYS 31 N 5.37 2.53 0.00 2.79 4.81 -1.26 -1.54 118.16 130.85 1f56 n LYS 31 Ca 0.08 0.91 0.00 0.00 -0.87 0.00 0.00 58.31 58.43 1f56 n LYS 31 Cb 0.48 -2.73 0.00 0.00 0.02 0.00 0.00 35.03 32.80 1f56 n LYS 31 CO 0.00 0.00 0.00 0.41 1.17 0.00 0.00 177.40 178.98 1f56 n GLY 32 N 3.75 0.05 0.05 3.14 0.00 -1.26 -4.91 105.19 106.00 1f56 n GLY 32 Ca 0.16 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.18 1f56 n GLY 32 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 1f56 n GLN 33 N -2.00 0.93 -3.99 1.61 6.02 -0.59 -5.05 117.38 114.31 1f56 n GLN 33 Ca 0.00 -0.08 -0.12 0.00 -0.01 0.00 0.00 57.00 56.79 1f56 n GLN 33 Cb 0.00 -1.43 -0.02 0.00 1.02 0.00 0.00 30.24 29.81 1f56 n GLN 33 CO 0.00 0.00 0.00 -1.01 -1.01 0.00 0.00 177.06 175.04 1f56 s HIS 34 N -2.81 0.65 0.30 1.08 3.76 -1.25 -5.02 115.29 112.00 1f56 s HIS 34 Ca -0.07 -1.04 -0.06 0.00 -0.15 0.00 0.00 55.06 53.74 1f56 s HIS 34 Cb 0.08 0.24 -0.00 0.00 1.11 0.00 0.00 32.58 34.01 1f56 s HIS 34 CO 0.71 -1.24 0.44 0.54 -0.85 0.00 0.00 174.74 174.34 1f56 s ASN 35 N -3.15 0.49 -0.09 1.40 2.20 -1.26 -4.87 114.94 109.66 1f56 s ASN 35 Ca 0.24 -1.29 0.01 0.00 -0.94 0.00 0.00 52.86 50.88 1f56 s ASN 35 Cb -0.02 0.61 0.02 0.00 -2.00 0.00 0.00 41.25 39.86 1f56 s ASN 35 CO 0.16 -1.20 -0.10 -0.69 -2.94 0.00 0.00 177.10 172.33 1f56 s VAL 36 N -3.48 1.10 -0.11 3.54 1.01 -0.22 -4.33 120.40 117.90 1f56 s VAL 36 Ca 0.29 -0.40 0.03 0.00 0.00 0.00 0.00 61.98 61.90 1f56 s VAL 36 Cb 0.00 -1.05 0.01 0.00 0.00 0.00 0.00 36.38 35.34 1f56 s VAL 36 CO 0.16 0.36 -0.19 -0.69 0.00 0.00 0.00 175.10 174.74 1f56 s VAL 37 N 1.15 1.73 -0.14 2.92 1.01 0.15 -0.80 120.40 126.43 1f56 s VAL 37 Ca -0.05 -0.80 -0.21 0.00 0.00 0.00 0.00 61.98 60.92 1f56 s VAL 37 Cb -0.14 -1.54 -0.03 0.00 0.00 0.00 0.00 36.38 34.67 1f56 s VAL 37 CO -0.02 0.49 0.64 0.00 0.00 0.00 0.00 175.10 176.20 1f56 s ALA 38 N 0.75 3.46 0.33 5.51 0.00 -1.24 -1.77 121.76 128.81 1f56 s ALA 38 Ca -0.11 -0.11 0.03 0.00 0.00 0.00 0.00 51.96 51.78 1f56 s ALA 38 Cb -0.16 -2.92 -0.05 0.00 0.00 0.00 0.00 23.12 19.99 1f56 s ALA 38 CO 0.01 -0.32 0.08 0.14 0.00 0.00 0.00 175.76 175.68 1f56 s VAL 39 N 1.34 0.96 0.32 0.00 -7.23 -0.87 -4.62 120.40 110.31 1f56 s VAL 39 Ca 0.31 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.50 1f56 s VAL 39 Cb -0.16 -2.68 0.06 0.00 0.56 0.00 0.00 36.38 34.16 1f56 s VAL 39 CO 0.13 0.00 0.44 -0.46 -0.31 0.00 0.00 175.10 174.90 1f56 n ASN 40 N -0.77 0.74 -0.04 4.85 0.23 -1.26 -4.13 115.26 114.88 1f56 n ASN 40 Ca -0.03 -1.59 -0.08 0.00 -0.53 0.00 0.00 54.58 52.35 1f56 n ASN 40 Cb 0.66 -0.27 -0.02 0.00 -2.08 0.00 0.00 39.78 38.07 1f56 n ASN 40 CO 0.00 0.00 0.00 1.23 -0.93 0.00 0.00 177.26 177.56 1f56 h GLY 41 N -0.19 0.00 1.43 4.83 0.00 -1.98 -0.90 103.07 106.27 1f56 h GLY 41 Ca -0.15 0.18 -0.06 0.00 0.00 0.00 0.00 47.33 47.31 1f56 h GLY 41 CO 0.17 -0.15 0.04 -0.09 0.00 0.00 0.00 176.54 176.51 1f56 h ARG 42 N -0.14 0.71 -0.23 4.80 2.43 -1.98 -0.78 114.38 119.18 1f56 h ARG 42 Ca 0.12 -0.16 -0.09 0.00 -0.81 0.00 0.00 59.98 59.05 1f56 h ARG 42 Cb 0.33 -0.10 -0.01 0.00 -0.42 0.00 0.00 29.97 29.77 1f56 h ARG 42 CO -0.30 0.69 -0.24 0.78 -1.51 0.00 0.00 179.97 179.39 1f56 h GLY 43 N 0.93 0.46 0.61 2.80 0.00 -1.67 -1.93 103.07 104.27 1f56 h GLY 43 Ca 0.14 -0.36 -0.01 0.00 0.00 0.00 0.00 47.33 47.11 1f56 h GLY 43 CO 0.01 0.33 -0.01 -1.82 0.00 0.00 0.00 176.54 175.05 1f56 h TYR 44 N 0.38 0.06 -0.90 5.60 3.20 -0.68 -1.71 116.97 122.91 1f56 h TYR 44 Ca 0.06 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 61.96 1f56 h TYR 44 Cb 0.62 -0.01 -0.05 0.00 1.54 0.00 0.00 36.73 38.83 1f56 h TYR 44 CO 0.02 0.45 0.59 0.00 -1.64 0.00 0.00 178.16 177.57 1f56 h ALA 45 N 0.60 1.47 -0.51 1.82 0.00 -0.96 -2.74 119.26 118.95 1f56 h ALA 45 Ca 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1f56 h ALA 45 Cb 0.43 -0.30 0.00 0.00 0.00 0.00 0.00 17.79 17.92 1f56 h ALA 45 CO 0.00 0.43 0.00 -1.13 0.00 0.00 0.00 179.25 178.55 1f56 n SER 46 N -4.46 3.55 -3.40 0.00 3.41 -0.74 -4.96 113.62 107.02 1f56 n SER 46 Ca 0.12 -1.98 -0.25 0.00 -0.26 0.00 0.00 58.87 56.51 1f56 n SER 46 Cb 0.14 -0.33 0.03 0.00 -0.26 0.00 0.00 64.21 63.78 1f56 n SER 46 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1f56 s SER 48 N -2.92 2.88 -0.02 0.00 0.01 -0.75 -4.97 113.70 107.94 1f56 s SER 48 Ca 0.45 -0.60 -0.19 0.00 1.31 0.00 0.00 55.95 56.93 1f56 s SER 48 Cb -0.22 -1.19 -0.05 0.00 0.21 0.00 0.00 66.02 64.76 1f56 s SER 48 CO 0.56 -0.08 0.53 0.00 0.41 0.00 0.00 173.24 174.65 1f56 s ALA 49 N 1.46 3.54 0.62 1.44 0.00 -1.26 -4.52 121.76 123.04 1f56 s ALA 49 Ca 0.03 -0.07 -0.18 0.00 0.00 0.00 0.00 51.96 51.74 1f56 s ALA 49 Cb -0.14 -2.63 -0.02 0.00 0.00 0.00 0.00 23.12 20.33 1f56 s ALA 49 CO -0.10 0.23 1.20 -2.14 0.00 0.00 0.00 175.76 174.95 1f56 s PRO 50 N -0.32 2.83 0.31 0.00 0.02 -1.26 -4.89 135.00 131.69 1f56 s PRO 50 Ca 0.28 1.77 0.07 0.00 0.02 0.00 0.00 61.00 63.14 1f56 s PRO 50 Cb -0.17 -1.92 0.87 0.00 0.02 0.00 0.00 34.50 33.30 1f56 s PRO 50 CO 0.15 -1.31 1.62 0.07 -0.33 0.00 0.00 177.00 177.21 1f56 h ARG 51 N 0.63 0.15 -0.64 5.54 -0.00 -2.05 -1.07 114.38 116.94 1f56 h ARG 51 Ca -0.50 -0.01 0.00 0.00 -0.00 0.00 0.00 59.98 59.47 1f56 h ARG 51 Cb 1.29 -0.03 0.00 0.00 -0.00 0.00 0.00 29.97 31.23 1f56 h ARG 51 CO 0.54 0.10 0.00 0.41 -0.00 0.00 0.00 179.97 181.02 1f56 n GLY 52 N -1.37 2.80 3.76 0.08 0.00 -1.26 -5.00 105.19 104.19 1f56 n GLY 52 Ca 0.26 -0.88 -0.38 0.00 0.00 0.00 0.00 46.02 45.02 1f56 n GLY 52 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1f56 s ALA 53 N -2.17 2.98 0.10 4.61 0.00 -0.41 -4.91 121.76 121.96 1f56 s ALA 53 Ca 0.52 1.24 -0.31 0.00 0.00 0.00 0.00 51.96 53.41 1f56 s ALA 53 Cb 0.36 -3.51 -0.09 0.00 0.00 0.00 0.00 23.12 19.88 1f56 s ALA 53 CO 0.22 -1.09 1.64 1.03 0.00 0.00 0.00 175.76 177.56 1f56 s ARG 54 N -2.69 4.20 -0.22 0.00 1.81 -1.26 -4.97 118.95 115.82 1f56 s ARG 54 Ca 0.66 2.35 0.00 0.00 -1.72 0.00 0.00 55.73 57.02 1f56 s ARG 54 Cb -0.38 -3.48 0.03 0.00 -0.45 0.00 0.00 34.95 30.67 1f56 s ARG 54 CO 0.46 -0.71 -0.13 0.99 -0.68 0.00 0.00 175.30 175.23 1f56 s THR 55 N 2.25 2.45 -0.11 0.02 2.01 -1.26 -3.65 115.64 117.36 1f56 s THR 55 Ca 0.73 -1.03 -0.12 0.00 0.31 0.00 0.00 61.69 61.58 1f56 s THR 55 Cb -0.41 -2.17 -0.05 0.00 0.01 0.00 0.00 72.50 69.88 1f56 s THR 55 CO 0.32 0.34 0.27 -0.31 -0.69 0.00 0.00 174.62 174.55 1f56 s TYR 56 N 1.29 3.57 -0.01 4.92 1.51 0.02 -4.95 117.35 123.70 1f56 s TYR 56 Ca 0.01 0.67 0.01 0.00 -1.01 0.00 0.00 57.07 56.76 1f56 s TYR 56 Cb -0.15 -2.20 0.02 0.00 -0.11 0.00 0.00 41.96 39.52 1f56 s TYR 56 CO -0.08 0.50 0.77 0.43 -1.11 0.00 0.00 175.55 176.06 1f56 n SER 57 N 2.62 0.29 0.22 2.29 7.64 -1.26 -1.06 113.62 124.36 1f56 n SER 57 Ca -0.15 -1.59 0.08 0.00 1.01 0.00 0.00 58.87 58.22 1f56 n SER 57 Cb 0.53 -0.10 0.47 0.00 -1.01 0.00 0.00 64.21 64.09 1f56 n SER 57 CO 0.00 0.00 0.00 0.77 -3.01 0.00 0.00 175.04 172.80 1f56 h SER 58 N 0.00 0.00 0.00 6.43 4.64 -1.94 -3.41 113.55 119.27 1f56 h SER 58 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1f56 h SER 58 Cb 1.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.21 1f56 h SER 58 CO 0.00 0.27 0.00 0.61 -0.87 0.00 0.00 176.83 176.84 1f56 n GLY 59 N -0.07 0.84 2.65 -0.77 0.00 -1.26 -4.57 105.19 102.00 1f56 n GLY 59 Ca -0.01 0.00 -0.10 0.00 0.00 0.00 0.00 46.02 45.92 1f56 n GLY 59 CO 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 173.32 173.14 1f56 n GLN 60 N -2.00 1.07 -2.60 1.61 7.27 -1.12 -1.45 117.38 120.16 1f56 n GLN 60 Ca 0.00 -2.18 -0.41 0.00 0.07 0.00 0.00 57.00 54.47 1f56 n GLN 60 Cb 0.00 -0.86 -0.04 0.00 2.41 0.00 0.00 30.24 31.75 1f56 n GLN 60 CO 0.00 0.00 0.00 -0.51 0.07 0.00 0.00 177.06 176.62 1f56 s ASP 61 N -1.53 7.33 -0.33 1.69 1.01 -0.95 -4.78 116.67 119.10 1f56 s ASP 61 Ca 0.25 1.90 -0.11 0.00 0.71 0.00 0.00 52.55 55.30 1f56 s ASP 61 Cb 0.34 -2.59 -0.00 0.00 1.01 0.00 0.00 42.92 41.68 1f56 s ASP 61 CO -0.06 -0.22 0.19 -0.13 0.21 0.00 0.00 175.17 175.16 1f56 s ARG 62 N 0.27 3.28 -0.10 8.23 0.52 -1.26 -0.82 118.95 129.08 1f56 s ARG 62 Ca 0.51 -0.77 0.03 0.00 -0.52 0.00 0.00 55.73 54.98 1f56 s ARG 62 Cb -0.26 -3.67 0.01 0.00 0.52 0.00 0.00 34.95 31.55 1f56 s ARG 62 CO 0.31 -0.48 -0.18 0.42 0.02 0.00 0.00 175.30 175.39 1f56 s ILE 63 N 1.63 1.64 -0.08 1.52 1.01 0.62 -4.95 121.20 122.60 1f56 s ILE 63 Ca 0.05 -0.76 -0.25 0.00 0.00 0.00 0.00 60.65 59.68 1f56 s ILE 63 Cb -0.18 -1.46 -0.03 0.00 0.01 0.00 0.00 42.46 40.81 1f56 s ILE 63 CO 0.08 0.47 0.79 -0.75 0.00 0.00 0.00 174.94 175.52 1f56 s LYS 64 N 0.64 4.43 0.19 2.79 2.20 -1.26 -0.10 119.74 128.63 1f56 s LYS 64 Ca -0.14 1.02 -0.30 0.00 -0.36 0.00 0.00 55.97 56.20 1f56 s LYS 64 Cb -0.16 -3.48 -0.08 0.00 -1.51 0.00 0.00 37.83 32.60 1f56 s LYS 64 CO 0.04 -0.05 0.97 -0.51 -0.36 0.00 0.00 175.35 175.44 1f56 s LEU 65 N 1.15 4.58 0.21 5.43 1.43 0.36 -4.95 118.68 126.89 1f56 s LEU 65 Ca 0.41 1.93 0.05 0.00 -1.03 0.00 0.00 54.13 55.49 1f56 s LEU 65 Cb -0.18 -3.60 -0.03 0.00 0.03 0.00 0.00 46.19 42.40 1f56 s LEU 65 CO 0.19 0.02 0.29 0.42 0.23 0.00 0.00 176.35 177.50 1f56 s THR 66 N -0.68 5.07 0.30 5.49 -4.23 -1.26 -0.76 115.64 119.57 1f56 s THR 66 Ca 0.44 -0.98 -0.29 0.00 -1.18 0.00 0.00 61.69 59.68 1f56 s THR 66 Cb -0.26 -3.70 -0.12 0.00 1.34 0.00 0.00 72.50 69.76 1f56 s THR 66 CO 0.32 -0.24 1.41 -1.14 -0.54 0.00 0.00 174.62 174.43 1f56 n ARG 67 N -1.02 2.27 0.00 3.99 0.63 -1.26 -4.45 116.66 116.82 1f56 n ARG 67 Ca -0.08 0.80 0.00 0.00 -0.92 0.00 0.00 57.85 57.65 1f56 n ARG 67 Cb 0.56 -2.46 0.00 0.00 0.45 0.00 0.00 32.46 31.01 1f56 n ARG 67 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1f56 n GLY 68 N 1.45 -1.72 3.74 5.14 0.00 0.47 -4.91 105.19 109.37 1f56 n GLY 68 Ca 0.07 -1.83 -0.41 0.00 0.00 0.00 0.00 46.02 43.85 1f56 n GLY 68 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1f56 s GLN 69 N 0.00 4.52 -0.22 1.61 -1.52 -1.26 -1.18 119.66 121.62 1f56 s GLN 69 Ca 0.00 1.87 0.00 0.00 -1.95 0.00 0.00 55.36 55.28 1f56 s GLN 69 Cb 0.00 -3.22 0.06 0.00 -0.22 0.00 0.00 33.01 29.62 1f56 s GLN 69 CO 0.00 -0.02 -0.05 -0.80 -0.25 0.00 0.00 175.29 174.17 1f56 s ASN 70 N -0.13 3.58 -0.19 5.90 0.01 0.41 -4.94 114.94 119.58 1f56 s ASN 70 Ca 0.51 -1.04 -0.09 0.00 -0.71 0.00 0.00 52.86 51.53 1f56 s ASN 70 Cb -0.33 -1.10 -0.05 0.00 0.41 0.00 0.00 41.25 40.18 1f56 s ASN 70 CO 0.38 -0.22 0.10 -0.31 -1.51 0.00 0.00 177.10 175.54 1f56 s TYR 71 N 1.46 3.33 0.02 2.20 2.02 -1.26 -0.91 117.35 124.21 1f56 s TYR 71 Ca -0.04 0.20 0.04 0.00 -0.37 0.00 0.00 57.07 56.90 1f56 s TYR 71 Cb -0.18 -2.12 -0.02 0.00 -0.40 0.00 0.00 41.96 39.24 1f56 s TYR 71 CO -0.07 0.22 -0.12 -0.06 -1.57 0.00 0.00 175.55 173.95 1f56 s PHE 72 N 0.37 1.06 0.08 2.71 0.40 -0.29 -2.04 117.98 120.28 1f56 s PHE 72 Ca 0.05 -0.30 -0.01 0.00 -0.60 0.00 0.00 56.93 56.07 1f56 s PHE 72 Cb -0.12 -0.65 -0.04 0.00 0.51 0.00 0.00 43.02 42.73 1f56 s PHE 72 CO -0.01 0.01 0.01 0.96 0.70 0.00 0.00 175.22 176.89 1f56 s ILE 73 N -0.69 0.17 -0.17 0.64 -4.36 -0.73 -1.03 121.20 115.03 1f56 s ILE 73 Ca 0.01 -1.83 -0.08 0.00 -0.26 0.00 0.00 60.65 58.49 1f56 s ILE 73 Cb -0.07 -1.73 -0.04 0.00 1.25 0.00 0.00 42.46 41.87 1f56 s ILE 73 CO 0.01 -0.78 0.09 0.00 0.24 0.00 0.00 174.94 174.50 1f56 n SER 75 N 3.25 3.17 -4.73 0.00 3.41 -1.26 -3.39 113.62 114.06 1f56 n SER 75 Ca -0.17 -1.96 -0.42 0.00 -0.26 0.00 0.00 58.87 56.07 1f56 n SER 75 Cb 0.53 -0.31 -0.03 0.00 -0.26 0.00 0.00 64.21 64.14 1f56 n SER 75 CO 0.00 0.00 0.00 -0.36 -0.16 0.00 0.00 175.04 174.52 1f56 s PHE 76 N -1.38 3.00 0.05 7.33 0.40 -1.26 -4.84 117.98 121.27 1f56 s PHE 76 Ca 0.39 0.81 -0.36 0.00 -0.60 0.00 0.00 56.93 57.17 1f56 s PHE 76 Cb 0.22 -3.90 -0.16 0.00 0.51 0.00 0.00 43.02 39.69 1f56 s PHE 76 CO 0.29 -3.13 1.47 -2.30 0.70 0.00 0.00 175.22 172.25 1f56 n PRO 77 N 3.04 1.42 0.00 0.24 -0.02 -1.26 -0.87 135.00 137.55 1f56 n PRO 77 Ca 0.10 0.51 0.00 0.00 -2.02 0.00 0.00 63.50 62.10 1f56 n PRO 77 Cb 0.39 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.67 1f56 n PRO 77 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1f56 n GLY 78 N 3.03 2.56 0.12 -1.23 0.00 -1.26 -4.90 105.19 103.51 1f56 n GLY 78 Ca 0.19 0.00 -0.15 0.00 0.00 0.00 0.00 46.02 46.06 1f56 n GLY 78 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 173.32 173.77 1f56 h HIS 79 N 0.00 0.40 -0.32 1.61 3.86 -1.29 -1.09 115.15 118.32 1f56 h HIS 79 Ca 0.00 -0.19 -0.06 0.00 -1.16 0.00 0.00 60.37 58.96 1f56 h HIS 79 Cb 0.00 -0.06 -0.01 0.00 1.06 0.00 0.00 27.41 28.40 1f56 h HIS 79 CO 0.00 0.94 -0.04 0.00 0.86 0.00 0.00 177.93 179.69 1f56 h GLY 81 N 0.37 0.00 -0.54 0.00 0.00 -1.91 0.03 103.07 101.02 1f56 h GLY 81 Ca 0.08 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.41 1f56 h GLY 81 CO 0.02 0.00 0.00 0.61 0.00 0.00 0.00 176.54 177.17 1f56 n GLY 82 N -0.12 -0.13 0.28 4.60 0.00 -0.41 -4.88 105.19 104.53 1f56 n GLY 82 Ca -0.00 -0.25 0.00 0.00 0.00 0.00 0.00 46.02 45.77 1f56 n GLY 82 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1f56 n GLY 83 N 0.89 0.87 3.50 -0.02 0.00 -0.01 -4.97 105.19 105.46 1f56 n GLY 83 Ca 0.10 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.69 1f56 n GLY 83 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1f56 s MET 84 N -0.87 3.96 0.07 1.61 0.00 0.89 -4.85 119.30 120.11 1f56 s MET 84 Ca 0.00 -2.19 -0.26 0.00 0.00 0.00 0.00 55.69 53.24 1f56 s MET 84 Cb 0.00 -5.21 0.08 0.00 0.00 0.00 0.00 34.83 29.70 1f56 s MET 84 CO 0.00 -1.95 0.69 -1.59 0.00 0.00 0.00 175.02 172.17 1f56 s LYS 85 N 2.77 1.12 -0.14 4.11 -2.85 -1.26 -1.91 119.74 121.57 1f56 s LYS 85 Ca 0.45 -0.24 -0.21 0.00 -1.00 0.00 0.00 55.97 54.97 1f56 s LYS 85 Cb -0.01 0.52 0.05 0.00 -2.06 0.00 0.00 37.83 36.33 1f56 s LYS 85 CO 0.00 -0.45 0.54 -1.50 0.10 0.00 0.00 175.35 174.04 1f56 s ILE 86 N -2.92 0.01 -0.19 3.79 2.07 -0.20 -5.00 121.20 118.76 1f56 s ILE 86 Ca -0.01 -0.08 -0.01 0.00 -1.41 0.00 0.00 60.65 59.13 1f56 s ILE 86 Cb -0.01 -0.80 0.00 0.00 0.13 0.00 0.00 42.46 41.79 1f56 s ILE 86 CO -0.06 -0.04 -0.12 0.00 -1.91 0.00 0.00 174.94 172.81 1f56 s ALA 87 N -0.31 2.59 -0.12 1.50 0.00 -1.26 -1.14 121.76 123.02 1f56 s ALA 87 Ca -0.05 -1.16 0.03 0.00 0.00 0.00 0.00 51.96 50.78 1f56 s ALA 87 Cb -0.03 -1.44 0.00 0.00 0.00 0.00 0.00 23.12 21.65 1f56 s ALA 87 CO 0.03 -0.33 -0.21 0.42 0.00 0.00 0.00 175.76 175.67 1f56 s ILE 88 N 1.29 2.22 -0.30 0.00 1.01 -0.09 -4.94 121.20 120.40 1f56 s ILE 88 Ca 0.04 -0.95 -0.13 0.00 0.00 0.00 0.00 60.65 59.61 1f56 s ILE 88 Cb -0.14 -1.87 -0.04 0.00 0.01 0.00 0.00 42.46 40.42 1f56 s ILE 88 CO -0.06 0.55 0.26 0.21 0.00 0.00 0.00 174.94 175.90 1f56 s ASN 89 N 0.51 6.10 -0.20 3.58 2.47 -1.26 -0.44 114.94 125.70 1f56 s ASN 89 Ca -0.14 -0.06 -0.07 0.00 0.42 0.00 0.00 52.86 53.01 1f56 s ASN 89 Cb -0.17 -2.15 -0.04 0.00 -1.45 0.00 0.00 41.25 37.44 1f56 s ASN 89 CO 0.05 -0.16 0.07 0.00 -3.72 0.00 0.00 177.10 173.34 1f56 s ALA 90 N 1.85 3.35 -2.29 1.71 0.00 -0.32 -4.58 121.76 121.48 1f56 s ALA 90 Ca 0.09 -0.84 0.30 0.00 0.00 0.00 0.00 51.96 51.51 1f56 s ALA 90 Cb -0.16 -1.97 1.40 0.00 0.00 0.00 0.00 23.12 22.39 1f56 s ALA 90 CO 0.11 0.01 1.94 1.63 0.00 0.00 0.00 175.76 179.46