#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3dm3 s THR 5 N 0.00 0.46 0.12 -3.53 2.01 -1.26 -4.51 115.64 108.93 3dm3 s THR 5 Ca 0.00 -0.17 0.08 0.00 0.31 0.00 0.00 61.69 61.91 3dm3 s THR 5 Cb 0.00 -0.44 -0.04 0.00 0.01 0.00 0.00 72.50 72.03 3dm3 s THR 5 CO 0.00 0.17 -0.15 -0.31 -0.69 0.00 0.00 174.62 173.63 3dm3 s TYR 6 N 0.35 2.60 0.24 4.92 2.02 -0.18 -5.02 117.35 122.27 3dm3 s TYR 6 Ca -0.04 -0.23 -0.26 0.00 -0.37 0.00 0.00 57.07 56.17 3dm3 s TYR 6 Cb -0.08 -1.36 -0.09 0.00 -0.40 0.00 0.00 41.96 40.03 3dm3 s TYR 6 CO -0.00 0.41 0.87 -0.80 -1.57 0.00 0.00 175.55 174.45 3dm3 s ASN 7 N -2.22 7.42 0.35 2.29 0.01 -1.26 -4.22 114.94 117.32 3dm3 s ASN 7 Ca 0.19 1.77 0.10 0.00 -0.71 0.00 0.00 52.86 54.22 3dm3 s ASN 7 Cb -0.11 -2.55 0.87 0.00 0.41 0.00 0.00 41.25 39.87 3dm3 s ASN 7 CO 0.12 0.10 1.83 0.40 -1.51 0.00 0.00 177.10 178.03 3dm3 h ILE 8 N 3.01 0.73 0.00 0.60 2.04 -1.88 -0.47 117.51 121.54 3dm3 h ILE 8 Ca -0.46 -0.22 0.00 0.00 1.00 0.00 0.00 64.86 65.18 3dm3 h ILE 8 Cb 1.20 0.04 0.00 0.00 -0.74 0.00 0.00 36.82 37.32 3dm3 h ILE 8 CO 0.66 0.12 0.00 1.23 0.00 0.00 0.00 178.15 180.16 3dm3 h GLY 9 N 0.64 0.00 1.12 5.37 0.00 -1.87 -1.64 103.07 106.69 3dm3 h GLY 9 Ca 0.51 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.84 3dm3 h GLY 9 CO -0.26 0.00 -0.68 0.83 0.00 0.00 0.00 176.54 176.42 3dm3 h GLU 10 N 0.00 0.00 -7.19 4.80 5.08 -1.40 -3.48 114.58 112.39 3dm3 h GLU 10 Ca 0.00 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 57.85 3dm3 h GLU 10 Cb 0.11 0.00 0.11 0.00 0.50 0.00 0.00 28.75 29.47 3dm3 h GLU 10 CO 0.00 0.00 0.38 -0.51 -1.00 0.00 0.00 179.01 177.88 3dm3 s LEU 11 N -4.36 3.39 -0.08 1.33 1.43 -0.62 -5.03 118.68 114.74 3dm3 s LEU 11 Ca 0.05 2.06 -0.30 0.00 -1.03 0.00 0.00 54.13 54.91 3dm3 s LEU 11 Cb 0.13 -4.56 0.11 0.00 0.03 0.00 0.00 46.19 41.90 3dm3 s LEU 11 CO 0.73 -1.70 0.88 -0.94 0.23 0.00 0.00 176.35 175.55 3dm3 s SER 12 N -2.47 -0.44 0.22 2.29 1.04 -1.26 -5.10 113.70 107.98 3dm3 s SER 12 Ca 0.68 0.36 -0.29 0.00 0.48 0.00 0.00 55.95 57.17 3dm3 s SER 12 Cb -0.22 0.39 -0.16 0.00 0.10 0.00 0.00 66.02 66.13 3dm3 s SER 12 CO 0.41 -0.50 0.84 -2.65 0.98 0.00 0.00 173.24 172.33 3dm3 n PRO 13 N 0.48 0.71 0.00 4.02 -0.02 -1.26 -3.16 135.00 135.77 3dm3 n PRO 13 Ca -0.12 0.25 0.00 0.00 -2.02 0.00 0.00 63.50 61.61 3dm3 n PRO 13 Cb 0.59 -1.50 0.00 0.00 -0.02 0.00 0.00 33.50 32.57 3dm3 n PRO 13 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3dm3 n GLY 14 N 1.67 3.27 3.85 -1.23 0.00 -0.11 -4.95 105.19 107.69 3dm3 n GLY 14 Ca 0.14 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.84 3dm3 n GLY 14 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 3dm3 s MET 15 N -0.82 4.00 -0.29 1.61 -1.94 -1.19 -4.83 119.30 115.83 3dm3 s MET 15 Ca 0.00 0.64 -0.03 0.00 -1.71 0.00 0.00 55.69 54.59 3dm3 s MET 15 Cb 0.00 -2.48 0.04 0.00 2.01 0.00 0.00 34.83 34.40 3dm3 s MET 15 CO 0.00 0.19 0.01 0.99 -0.01 0.00 0.00 175.02 176.19 3dm3 s THR 16 N -1.94 3.15 0.10 2.05 2.01 -1.26 0.63 115.64 120.38 3dm3 s THR 16 Ca 0.53 -1.21 -0.04 0.00 0.31 0.00 0.00 61.69 61.28 3dm3 s THR 16 Cb -0.11 -2.74 -0.03 0.00 0.01 0.00 0.00 72.50 69.63 3dm3 s THR 16 CO 0.18 -0.03 0.09 0.00 -0.69 0.00 0.00 174.62 174.17 3dm3 s ALA 17 N 1.31 0.38 -0.15 7.40 0.00 -0.03 -4.93 121.76 125.74 3dm3 s ALA 17 Ca -0.03 -1.12 -0.05 0.00 0.00 0.00 0.00 51.96 50.77 3dm3 s ALA 17 Cb -0.19 0.59 -0.03 0.00 0.00 0.00 0.00 23.12 23.49 3dm3 s ALA 17 CO -0.01 -0.48 0.00 0.99 0.00 0.00 0.00 175.76 176.27 3dm3 s THR 18 N -3.95 4.26 0.10 0.00 2.01 -1.26 -1.77 115.64 115.03 3dm3 s THR 18 Ca 0.13 -0.23 -0.07 0.00 0.31 0.00 0.00 61.69 61.84 3dm3 s THR 18 Cb 0.06 -2.88 -0.01 0.00 0.01 0.00 0.00 72.50 69.68 3dm3 s THR 18 CO -0.05 0.50 0.16 0.72 -0.69 0.00 0.00 174.62 175.26 3dm3 s PHE 19 N 0.18 0.32 0.14 4.92 -0.12 0.91 -1.02 117.98 123.31 3dm3 s PHE 19 Ca 0.01 -0.75 0.06 0.00 -0.05 0.00 0.00 56.93 56.20 3dm3 s PHE 19 Cb -0.13 -0.15 -0.04 0.00 -0.63 0.00 0.00 43.02 42.07 3dm3 s PHE 19 CO 0.02 -0.55 -0.14 -1.21 -0.05 0.00 0.00 175.22 173.28 3dm3 s GLU 20 N -3.91 1.09 0.00 1.99 2.02 -1.26 0.14 118.70 118.77 3dm3 s GLU 20 Ca 0.09 -1.30 0.00 0.00 0.02 0.00 0.00 54.97 53.78 3dm3 s GLU 20 Cb 0.05 -0.96 0.00 0.00 0.10 0.00 0.00 34.13 33.32 3dm3 s GLU 20 CO -0.07 0.18 0.00 0.41 0.02 0.00 0.00 175.26 175.80 3dm3 n GLY 21 N 0.38 -0.74 3.87 -1.39 0.00 -0.90 -4.66 105.19 101.75 3dm3 n GLY 21 Ca -0.14 -1.15 -0.36 0.00 0.00 0.00 0.00 46.02 44.36 3dm3 n GLY 21 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3dm3 s GLU 22 N -2.00 3.66 -0.44 1.61 2.12 0.02 -1.10 118.70 122.57 3dm3 s GLU 22 Ca 0.00 0.07 -0.27 0.00 0.36 0.00 0.00 54.97 55.12 3dm3 s GLU 22 Cb 0.00 -3.12 0.03 0.00 0.26 0.00 0.00 34.13 31.29 3dm3 s GLU 22 CO 0.00 0.67 1.04 0.08 -0.54 0.00 0.00 175.26 176.51 3dm3 s VAL 23 N -1.20 4.38 -1.95 3.70 1.01 -0.72 0.11 120.40 125.73 3dm3 s VAL 23 Ca 0.25 1.14 0.24 0.00 0.00 0.00 0.00 61.98 63.61 3dm3 s VAL 23 Cb -0.14 -4.49 0.10 0.00 0.00 0.00 0.00 36.38 31.85 3dm3 s VAL 23 CO 0.13 -0.82 1.27 2.30 0.00 0.00 0.00 175.10 177.98 3dm3 n ILE 24 N 6.47 0.00 -3.59 2.22 -5.35 -0.17 -1.42 119.36 117.51 3dm3 n ILE 24 Ca 0.10 -0.21 -0.04 0.00 -0.27 0.00 0.00 62.75 62.32 3dm3 n ILE 24 Cb 0.48 0.94 -0.02 0.00 -1.74 0.00 0.00 39.64 39.30 3dm3 n ILE 24 CO 0.00 0.00 0.00 -0.94 -1.76 0.00 0.00 176.55 173.85 3dm3 s SER 25 N -2.47 -0.14 -0.27 7.28 1.04 -1.25 -4.93 113.70 112.95 3dm3 s SER 25 Ca 0.21 -0.01 -0.25 0.00 0.48 0.00 0.00 55.95 56.38 3dm3 s SER 25 Cb 0.19 0.16 0.09 0.00 0.10 0.00 0.00 66.02 66.55 3dm3 s SER 25 CO 0.55 -0.26 0.82 0.00 0.98 0.00 0.00 173.24 175.33 3dm3 s ALA 26 N -2.45 -1.84 0.30 5.32 0.00 -1.26 -1.69 121.76 120.13 3dm3 s ALA 26 Ca 0.09 1.97 -0.02 0.00 0.00 0.00 0.00 51.96 54.01 3dm3 s ALA 26 Cb -0.01 -1.24 -0.04 0.00 0.00 0.00 0.00 23.12 21.83 3dm3 s ALA 26 CO -0.05 -0.31 0.52 -0.51 0.00 0.00 0.00 175.76 175.41 3dm3 s LEU 27 N 0.30 4.07 0.65 0.00 2.01 -0.48 -5.00 118.68 120.23 3dm3 s LEU 27 Ca 0.01 0.53 -0.14 0.00 0.01 0.00 0.00 54.13 54.54 3dm3 s LEU 27 Cb -0.05 -3.36 -0.01 0.00 0.01 0.00 0.00 46.19 42.78 3dm3 s LEU 27 CO -0.01 -0.21 1.07 -2.16 1.01 0.00 0.00 176.35 176.05 3dm3 s PRO 28 N -3.85 3.00 0.39 1.29 0.04 -1.26 -4.41 135.00 130.20 3dm3 s PRO 28 Ca 0.41 1.16 -0.27 0.00 0.04 0.00 0.00 61.00 62.34 3dm3 s PRO 28 Cb -0.10 -1.99 -0.11 0.00 0.04 0.00 0.00 34.50 32.34 3dm3 s PRO 28 CO 0.33 -1.06 1.32 -0.89 0.04 0.00 0.00 177.00 176.73 3dm3 n ILE 29 N -2.58 2.28 -4.10 0.56 5.41 -1.26 -4.75 119.36 114.92 3dm3 n ILE 29 Ca 0.09 -0.50 -0.33 0.00 1.00 0.00 0.00 62.75 63.01 3dm3 n ILE 29 Cb 0.53 -1.64 -0.16 0.00 -0.71 0.00 0.00 39.64 37.66 3dm3 n ILE 29 CO 0.00 0.00 0.00 -0.75 0.00 0.00 0.00 176.55 175.80 3dm3 s LYS 30 N -2.08 2.63 0.04 0.38 2.20 0.15 -4.97 119.74 118.08 3dm3 s LYS 30 Ca 0.58 -1.07 -0.03 0.00 -0.36 0.00 0.00 55.97 55.08 3dm3 s LYS 30 Cb -0.52 -2.72 -0.04 0.00 -1.51 0.00 0.00 37.83 33.04 3dm3 s LYS 30 CO 0.60 -0.38 0.24 -1.21 -0.36 0.00 0.00 175.35 174.25 3dm3 s GLU 31 N 1.20 3.51 0.07 4.03 2.02 -1.26 -0.88 118.70 127.39 3dm3 s GLU 31 Ca -0.02 -0.24 -0.14 0.00 0.02 0.00 0.00 54.97 54.59 3dm3 s GLU 31 Cb -0.16 -3.04 0.02 0.00 0.10 0.00 0.00 34.13 31.05 3dm3 s GLU 31 CO -0.09 0.62 0.32 -0.59 0.02 0.00 0.00 175.26 175.53 3dm3 s PHE 32 N -1.41 -0.10 0.04 1.61 -0.12 -0.10 -5.02 117.98 112.88 3dm3 s PHE 32 Ca 0.31 -0.13 -0.24 0.00 -0.05 0.00 0.00 56.93 56.83 3dm3 s PHE 32 Cb -0.13 0.12 -0.06 0.00 -0.63 0.00 0.00 43.02 42.33 3dm3 s PHE 32 CO 0.21 -0.57 0.72 0.21 -0.05 0.00 0.00 175.22 175.74 3dm3 s LYS 33 N -3.09 4.45 0.30 1.99 2.47 -1.26 -0.80 119.74 123.79 3dm3 s LYS 33 Ca -0.01 0.98 -0.02 0.00 -1.56 0.00 0.00 55.97 55.35 3dm3 s LYS 33 Cb 0.01 -3.35 0.06 0.00 -1.46 0.00 0.00 37.83 33.09 3dm3 s LYS 33 CO -0.07 0.32 0.41 0.54 0.16 0.00 0.00 175.35 176.71 3dm3 n ARG 34 N 2.73 0.07 -0.05 4.03 1.74 0.20 -4.88 116.66 120.50 3dm3 n ARG 34 Ca -0.04 -0.92 -0.05 0.00 -0.77 0.00 0.00 57.85 56.08 3dm3 n ARG 34 Cb 0.50 -0.33 -0.03 0.00 -1.02 0.00 0.00 32.46 31.58 3dm3 n ARG 34 CO 0.00 0.00 0.00 0.00 -1.52 0.00 0.00 177.63 176.11 3dm3 h ALA 35 N -0.98 -0.46 -1.00 7.54 0.00 -1.98 -3.19 119.26 119.19 3dm3 h ALA 35 Ca -0.13 -0.00 -0.69 0.00 0.00 0.00 0.00 54.91 54.09 3dm3 h ALA 35 Cb 0.44 0.85 -0.30 0.00 0.00 0.00 0.00 17.79 18.78 3dm3 h ALA 35 CO 0.12 -0.55 0.69 -0.40 0.00 0.00 0.00 179.25 179.11 3dm3 n ASP 36 N -3.62 7.25 0.00 0.00 3.85 -1.26 -4.83 116.55 117.94 3dm3 n ASP 36 Ca -0.01 -3.80 0.00 0.00 -0.71 0.00 0.00 54.79 50.27 3dm3 n ASP 36 Cb 0.12 -0.92 0.00 0.00 -1.35 0.00 0.00 41.12 38.97 3dm3 n ASP 36 CO 0.00 0.00 0.00 0.61 -1.01 0.00 0.00 177.20 176.80 3dm3 n GLY 37 N -0.77 1.48 3.77 6.12 0.00 -1.20 -5.00 105.19 109.60 3dm3 n GLY 37 Ca 0.57 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 46.23 3dm3 n GLY 37 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dm3 s SER 38 N -3.24 6.06 -0.27 1.61 1.04 -1.26 -4.72 113.70 112.92 3dm3 s SER 38 Ca 0.00 2.23 -0.19 0.00 0.48 0.00 0.00 55.95 58.48 3dm3 s SER 38 Cb 0.00 -2.59 -0.02 0.00 0.10 0.00 0.00 66.02 63.50 3dm3 s SER 38 CO 0.00 -0.99 0.55 -0.63 0.98 0.00 0.00 173.24 173.16 3dm3 s ILE 39 N -1.64 5.03 -0.07 -1.02 1.01 -1.26 0.61 121.20 123.86 3dm3 s ILE 39 Ca 0.66 0.93 -0.04 0.00 0.00 0.00 0.00 60.65 62.20 3dm3 s ILE 39 Cb -0.26 -3.87 -0.04 0.00 0.01 0.00 0.00 42.46 38.29 3dm3 s ILE 39 CO 0.31 0.04 0.12 -0.83 0.00 0.00 0.00 174.94 174.58 3dm3 s GLY 40 N 1.54 2.10 0.17 6.18 0.00 0.02 -4.95 107.32 112.38 3dm3 s GLY 40 Ca 0.23 -0.73 0.08 0.00 0.00 0.00 0.00 44.72 44.30 3dm3 s GLY 40 CO 0.09 -0.54 -0.08 0.54 0.00 0.00 0.00 173.10 173.12 3dm3 s LYS 41 N -1.36 2.13 -0.10 2.90 1.02 -1.26 -0.93 119.74 122.14 3dm3 s LYS 41 Ca 0.19 -1.22 -0.12 0.00 0.02 0.00 0.00 55.97 54.84 3dm3 s LYS 41 Cb -0.12 -2.21 0.03 0.00 -0.52 0.00 0.00 37.83 35.01 3dm3 s LYS 41 CO 0.09 0.44 0.33 -1.17 -0.92 0.00 0.00 175.35 174.12 3dm3 s LEU 42 N -2.81 0.76 -0.14 3.17 0.20 -0.06 -0.75 118.68 119.06 3dm3 s LEU 42 Ca 0.25 0.54 -0.08 0.00 0.69 0.00 0.00 54.13 55.53 3dm3 s LEU 42 Cb -0.09 1.17 0.05 0.00 -0.43 0.00 0.00 46.19 46.89 3dm3 s LEU 42 CO 0.16 -0.19 0.34 -0.75 -0.29 0.00 0.00 176.35 175.61 3dm3 s LYS 43 N -0.16 0.32 0.13 1.98 2.20 -0.37 0.32 119.74 124.15 3dm3 s LYS 43 Ca -0.03 0.66 0.07 0.00 -0.36 0.00 0.00 55.97 56.30 3dm3 s LYS 43 Cb -0.03 -0.05 -0.04 0.00 -1.51 0.00 0.00 37.83 36.20 3dm3 s LYS 43 CO 0.01 -0.15 -0.15 0.45 -0.36 0.00 0.00 175.35 175.15 3dm3 s SER 44 N 1.25 2.17 0.23 1.43 0.15 -1.26 0.83 113.70 118.49 3dm3 s SER 44 Ca -0.09 -0.81 -0.22 0.00 0.70 0.00 0.00 55.95 55.53 3dm3 s SER 44 Cb -0.09 -0.09 0.04 0.00 -1.71 0.00 0.00 66.02 64.17 3dm3 s SER 44 CO -0.10 -0.11 0.70 0.72 1.20 0.00 0.00 173.24 175.65 3dm3 s PHE 45 N -2.06 -0.29 -0.17 3.44 -0.12 -0.22 -1.39 117.98 117.17 3dm3 s PHE 45 Ca 0.10 -0.07 -0.04 0.00 -0.05 0.00 0.00 56.93 56.86 3dm3 s PHE 45 Cb -0.05 0.66 -0.03 0.00 -0.63 0.00 0.00 43.02 42.97 3dm3 s PHE 45 CO 0.04 -1.08 -0.02 0.42 -0.05 0.00 0.00 175.22 174.53 3dm3 s ILE 46 N -3.81 3.96 -0.03 -4.49 -1.09 -0.68 -0.52 121.20 114.55 3dm3 s ILE 46 Ca 0.08 -0.32 0.01 0.00 -2.23 0.00 0.00 60.65 58.19 3dm3 s ILE 46 Cb -0.04 -2.76 -0.03 0.00 -1.58 0.00 0.00 42.46 38.05 3dm3 s ILE 46 CO 0.00 0.47 -0.03 -0.69 -1.23 0.00 0.00 174.94 173.46 3dm3 s VAL 47 N 0.60 3.93 -0.04 2.92 1.01 -0.29 -1.00 120.40 127.54 3dm3 s VAL 47 Ca -0.02 -0.56 -0.03 0.00 0.00 0.00 0.00 61.98 61.37 3dm3 s VAL 47 Cb -0.14 -2.69 0.01 0.00 0.00 0.00 0.00 36.38 33.56 3dm3 s VAL 47 CO 0.02 0.47 0.10 -0.60 0.00 0.00 0.00 175.10 175.10 3dm3 s ARG 48 N -1.23 0.12 0.35 2.72 3.52 0.12 -0.50 118.95 124.05 3dm3 s ARG 48 Ca 0.16 0.15 0.03 0.00 -0.13 0.00 0.00 55.73 55.94 3dm3 s ARG 48 Cb -0.11 0.05 -0.01 0.00 -1.56 0.00 0.00 34.95 33.32 3dm3 s ARG 48 CO 0.06 -0.02 0.11 -0.40 -0.81 0.00 0.00 175.30 174.25 3dm3 n ASP 49 N 3.06 1.33 -0.02 -2.12 5.68 0.47 -0.80 116.55 124.15 3dm3 n ASP 49 Ca -0.13 -2.84 0.24 0.00 -0.50 0.00 0.00 54.79 51.56 3dm3 n ASP 49 Cb 0.59 0.83 0.69 0.00 -1.14 0.00 0.00 41.12 42.10 3dm3 n ASP 49 CO 0.00 0.00 0.00 -0.33 -1.33 0.00 0.00 177.20 175.54 3dm3 h GLU 50 N 0.00 0.00 -0.15 0.11 4.39 -2.02 -2.46 114.58 114.45 3dm3 h GLU 50 Ca -0.27 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.43 3dm3 h GLU 50 Cb 1.03 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.68 3dm3 h GLU 50 CO 0.44 0.00 0.00 0.25 -1.16 0.00 0.00 179.01 178.54 3dm3 n THR 51 N -3.70 0.33 -0.14 1.13 -2.24 -1.26 -5.08 114.28 103.31 3dm3 n THR 51 Ca 0.12 -0.67 0.00 0.00 -2.27 0.00 0.00 64.05 61.24 3dm3 n THR 51 Cb 0.86 1.02 0.00 0.00 -2.10 0.00 0.00 70.33 70.10 3dm3 n THR 51 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3dm3 n GLY 52 N 0.72 -2.77 3.24 3.38 0.00 -0.93 -3.54 105.19 105.28 3dm3 n GLY 52 Ca 0.10 -1.35 -0.14 0.00 0.00 0.00 0.00 46.02 44.63 3dm3 n GLY 52 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3dm3 s SER 53 N -0.15 1.68 -0.13 1.61 1.04 -1.26 -0.40 113.70 116.10 3dm3 s SER 53 Ca 0.00 -1.01 -0.23 0.00 0.48 0.00 0.00 55.95 55.19 3dm3 s SER 53 Cb 0.00 0.01 0.06 0.00 0.10 0.00 0.00 66.02 66.18 3dm3 s SER 53 CO 0.00 -0.35 0.58 -0.51 0.98 0.00 0.00 173.24 173.94 3dm3 s ILE 54 N -3.36 0.01 -0.03 -1.02 2.07 0.35 -4.94 121.20 114.27 3dm3 s ILE 54 Ca 0.16 -0.08 -0.26 0.00 -1.41 0.00 0.00 60.65 59.05 3dm3 s ILE 54 Cb 0.03 -0.85 -0.04 0.00 0.13 0.00 0.00 42.46 41.73 3dm3 s ILE 54 CO -0.00 -0.04 0.81 -0.60 -1.91 0.00 0.00 174.94 173.19 3dm3 s ARG 55 N -0.50 4.49 -0.07 3.50 3.52 -0.80 -1.13 118.95 127.95 3dm3 s ARG 55 Ca -0.06 1.10 0.02 0.00 -0.13 0.00 0.00 55.73 56.66 3dm3 s ARG 55 Cb -0.03 -3.45 -0.03 0.00 -1.56 0.00 0.00 34.95 29.89 3dm3 s ARG 55 CO 0.05 0.03 -0.11 0.08 -0.81 0.00 0.00 175.30 174.54 3dm3 s VAL 56 N 0.83 3.33 -0.05 7.11 1.01 0.33 0.10 120.40 133.05 3dm3 s VAL 56 Ca 0.43 -0.61 0.02 0.00 0.00 0.00 0.00 61.98 61.83 3dm3 s VAL 56 Cb -0.19 -2.35 0.01 0.00 0.00 0.00 0.00 36.38 33.85 3dm3 s VAL 56 CO 0.22 0.58 -0.11 -0.89 0.00 0.00 0.00 175.10 174.90 3dm3 s THR 57 N -0.55 1.03 0.06 3.92 2.01 -0.37 -1.05 115.64 120.69 3dm3 s THR 57 Ca 0.08 -0.43 0.01 0.00 0.31 0.00 0.00 61.69 61.66 3dm3 s THR 57 Cb -0.12 -0.94 -0.04 0.00 0.01 0.00 0.00 72.50 71.41 3dm3 s THR 57 CO 0.02 0.33 0.15 -0.76 -0.69 0.00 0.00 174.62 173.66 3dm3 s LEU 58 N 0.56 4.12 -0.13 4.42 1.43 0.24 -1.95 118.68 127.38 3dm3 s LEU 58 Ca -0.12 0.15 -0.00 0.00 -1.03 0.00 0.00 54.13 53.13 3dm3 s LEU 58 Cb -0.14 -2.74 0.03 0.00 0.03 0.00 0.00 46.19 43.37 3dm3 s LEU 58 CO 0.03 0.18 -0.07 0.26 0.23 0.00 0.00 176.35 176.98 3dm3 s TRP 59 N -1.45 1.52 0.00 0.29 0.52 -1.26 -1.23 118.94 117.33 3dm3 s TRP 59 Ca 0.32 -0.83 0.00 0.00 0.02 0.00 0.00 56.10 55.61 3dm3 s TRP 59 Cb -0.13 -1.25 0.00 0.00 -1.15 0.00 0.00 33.47 30.95 3dm3 s TRP 59 CO 0.25 -0.54 0.00 -0.25 0.02 0.00 0.00 176.95 176.43 3dm3 n ASP 60 N 4.93 0.00 0.15 2.95 8.00 0.07 -3.02 116.55 129.64 3dm3 n ASP 60 Ca -0.12 0.00 0.12 0.00 0.71 0.00 0.00 54.79 55.49 3dm3 n ASP 60 Cb 0.49 0.00 0.55 0.00 -0.02 0.00 0.00 41.12 42.14 3dm3 n ASP 60 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3dm3 n ASN 61 N 7.98 0.63 0.18 -2.24 3.02 -1.26 0.25 115.26 123.81 3dm3 n ASN 61 Ca 0.00 0.72 0.13 0.00 -0.03 0.00 0.00 54.58 55.40 3dm3 n ASN 61 Cb 0.00 -0.83 0.43 0.00 -0.61 0.00 0.00 39.78 38.77 3dm3 n ASN 61 CO 0.00 0.00 0.00 0.25 -2.62 0.00 0.00 177.26 174.89 3dm3 h LEU 62 N 0.00 0.00 -0.02 3.41 6.46 -1.92 -3.00 115.31 120.24 3dm3 h LEU 62 Ca 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 57.88 57.76 3dm3 h LEU 62 Cb 0.19 0.00 0.00 0.00 -0.73 0.00 0.00 40.66 40.12 3dm3 h LEU 62 CO 0.00 0.00 0.00 0.35 -0.62 0.00 0.00 178.44 178.17 3dm3 n THR 63 N -2.63 0.56 0.37 1.05 -2.24 0.14 -2.86 114.28 108.67 3dm3 n THR 63 Ca 0.03 0.13 0.14 0.00 -2.27 0.00 0.00 64.05 62.08 3dm3 n THR 63 Cb 0.38 -0.78 0.55 0.00 -2.10 0.00 0.00 70.33 68.37 3dm3 n THR 63 CO 0.00 0.00 0.00 0.44 -0.57 0.00 0.00 175.07 174.94 3dm3 h ASP 64 N 0.00 0.00 -3.81 3.42 3.32 -1.66 -3.45 116.42 114.24 3dm3 h ASP 64 Ca 0.00 0.00 -0.54 0.00 0.02 0.00 0.00 57.03 56.51 3dm3 h ASP 64 Cb 0.37 0.00 0.11 0.00 0.22 0.00 0.00 39.33 40.03 3dm3 h ASP 64 CO 0.00 0.00 0.78 -0.38 -1.72 0.00 0.00 179.24 177.92 3dm3 n ILE 65 N -2.52 1.86 -3.31 0.35 5.41 -1.14 -4.94 119.36 115.07 3dm3 n ILE 65 Ca 0.02 -0.46 -0.46 0.00 1.00 0.00 0.00 62.75 62.85 3dm3 n ILE 65 Cb 0.27 -1.97 -0.01 0.00 -0.71 0.00 0.00 39.64 37.22 3dm3 n ILE 65 CO 0.00 0.00 0.00 -0.62 0.00 0.00 0.00 176.55 175.93 3dm3 s ASP 66 N -0.04 7.10 0.07 4.38 -1.08 -1.26 -5.02 116.67 120.81 3dm3 s ASP 66 Ca 0.55 -3.21 0.08 0.00 -0.52 0.00 0.00 52.55 49.45 3dm3 s ASP 66 Cb -0.48 -2.22 -0.04 0.00 -1.46 0.00 0.00 42.92 38.72 3dm3 s ASP 66 CO 0.62 -0.43 -0.18 0.68 0.52 0.00 0.00 175.17 176.38 3dm3 s VAL 67 N -0.55 2.82 0.33 1.11 -7.23 -1.26 -5.09 120.40 110.54 3dm3 s VAL 67 Ca 0.26 -1.31 -0.16 0.00 -1.81 0.00 0.00 61.98 58.96 3dm3 s VAL 67 Cb -0.10 -2.23 0.03 0.00 0.56 0.00 0.00 36.38 34.64 3dm3 s VAL 67 CO -0.08 0.24 0.71 -0.83 -0.31 0.00 0.00 175.10 174.83 3dm3 s GLY 68 N -1.74 0.33 0.27 2.32 0.00 -1.26 -5.08 107.32 102.17 3dm3 s GLY 68 Ca 0.16 -0.68 -0.29 0.00 0.00 0.00 0.00 44.72 43.91 3dm3 s GLY 68 CO 0.07 -0.33 1.01 0.54 0.00 0.00 0.00 173.10 174.39 3dm3 n ARG 69 N -0.50 1.26 0.00 2.90 1.74 -1.26 -2.11 116.66 118.69 3dm3 n ARG 69 Ca -0.05 0.44 0.00 0.00 -0.77 0.00 0.00 57.85 57.47 3dm3 n ARG 69 Cb 0.60 -1.81 0.00 0.00 -1.02 0.00 0.00 32.46 30.23 3dm3 n ARG 69 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3dm3 n GLY 70 N 1.38 2.84 3.76 -0.13 0.00 -0.50 -4.72 105.19 107.82 3dm3 n GLY 70 Ca 0.11 -0.45 -0.40 0.00 0.00 0.00 0.00 46.02 45.28 3dm3 n GLY 70 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3dm3 s ASP 71 N 0.34 5.84 -0.23 1.61 1.01 -0.90 -3.75 116.67 120.60 3dm3 s ASP 71 Ca 0.00 2.90 -0.07 0.00 0.71 0.00 0.00 52.55 56.09 3dm3 s ASP 71 Cb 0.00 -2.65 -0.03 0.00 1.01 0.00 0.00 42.92 41.25 3dm3 s ASP 71 CO 0.00 -1.20 0.06 -0.47 0.21 0.00 0.00 175.17 173.77 3dm3 s TYR 72 N -1.21 3.12 0.37 4.23 5.04 0.13 -1.75 117.35 127.27 3dm3 s TYR 72 Ca 0.62 -0.29 0.08 0.00 -2.44 0.00 0.00 57.07 55.04 3dm3 s TYR 72 Cb -0.43 -2.18 -0.07 0.00 0.35 0.00 0.00 41.96 39.63 3dm3 s TYR 72 CO 0.55 -0.21 -0.04 0.14 -1.34 0.00 0.00 175.55 174.66 3dm3 s VAL 73 N 1.21 2.03 -0.12 3.14 -7.23 -0.26 0.28 120.40 119.45 3dm3 s VAL 73 Ca 0.04 -2.10 0.02 0.00 -1.81 0.00 0.00 61.98 58.13 3dm3 s VAL 73 Cb -0.14 -2.79 0.01 0.00 0.56 0.00 0.00 36.38 34.02 3dm3 s VAL 73 CO 0.03 -0.11 -0.17 -0.60 -0.31 0.00 0.00 175.10 173.94 3dm3 s ARG 74 N -3.68 2.45 0.03 4.82 3.52 0.09 -2.12 118.95 124.07 3dm3 s ARG 74 Ca 0.34 -0.64 0.06 0.00 -0.13 0.00 0.00 55.73 55.35 3dm3 s ARG 74 Cb 0.06 -2.07 -0.02 0.00 -1.56 0.00 0.00 34.95 31.36 3dm3 s ARG 74 CO 0.17 -0.07 -0.18 0.08 -0.81 0.00 0.00 175.30 174.49 3dm3 s VAL 75 N 0.99 1.42 -0.05 7.11 1.01 0.12 -1.19 120.40 129.81 3dm3 s VAL 75 Ca -0.05 -1.01 0.00 0.00 0.00 0.00 0.00 61.98 60.92 3dm3 s VAL 75 Cb -0.15 -1.23 0.02 0.00 0.00 0.00 0.00 36.38 35.03 3dm3 s VAL 75 CO -0.03 0.19 -0.03 -0.60 0.00 0.00 0.00 175.10 174.64 3dm3 s ARG 76 N -0.96 0.72 0.06 2.72 3.52 -1.11 -0.07 118.95 123.84 3dm3 s ARG 76 Ca 0.05 -0.03 -0.14 0.00 -0.13 0.00 0.00 55.73 55.49 3dm3 s ARG 76 Cb -0.08 -0.84 0.05 0.00 -1.56 0.00 0.00 34.95 32.51 3dm3 s ARG 76 CO 0.01 -0.15 0.64 0.41 -0.81 0.00 0.00 175.30 175.40 3dm3 n GLY 77 N 4.36 0.70 3.72 8.12 0.00 -0.73 -0.07 105.19 121.29 3dm3 n GLY 77 Ca -0.20 -1.01 -0.39 0.00 0.00 0.00 0.00 46.02 44.42 3dm3 n GLY 77 CO 0.00 0.00 0.00 -0.47 0.00 0.00 0.00 173.32 172.85 3dm3 s TYR 78 N -3.27 3.55 0.04 1.61 5.04 -1.07 -0.85 117.35 122.40 3dm3 s TYR 78 Ca 0.15 1.11 -0.24 0.00 -2.44 0.00 0.00 57.07 55.65 3dm3 s TYR 78 Cb -0.01 -2.71 -0.06 0.00 0.35 0.00 0.00 41.96 39.53 3dm3 s TYR 78 CO 0.02 0.11 0.71 0.42 -1.34 0.00 0.00 175.55 175.47 3dm3 s ILE 79 N 0.75 4.75 0.14 3.14 -1.09 0.20 -1.74 121.20 127.36 3dm3 s ILE 79 Ca 0.33 1.51 -0.04 0.00 -2.23 0.00 0.00 60.65 60.23 3dm3 s ILE 79 Cb -0.17 -4.06 0.02 0.00 -1.58 0.00 0.00 42.46 36.67 3dm3 s ILE 79 CO 0.15 0.40 0.26 -2.11 -1.23 0.00 0.00 174.94 172.41 3dm3 n ARG 80 N 2.65 0.37 -4.15 2.79 1.85 0.41 -0.94 116.66 119.64 3dm3 n ARG 80 Ca -0.04 -0.92 -0.35 0.00 -1.00 0.00 0.00 57.85 55.54 3dm3 n ARG 80 Cb 0.50 1.04 -0.09 0.00 -1.05 0.00 0.00 32.46 32.86 3dm3 n ARG 80 CO 0.00 0.00 0.00 -2.00 -0.01 0.00 0.00 177.63 175.62 3dm3 s GLU 81 N -2.13 3.50 0.89 2.89 2.12 -1.26 -0.44 118.70 124.26 3dm3 s GLU 81 Ca 0.08 -0.34 -0.12 0.00 0.36 0.00 0.00 54.97 54.94 3dm3 s GLU 81 Cb -0.01 -3.03 0.17 0.00 0.26 0.00 0.00 34.13 31.52 3dm3 s GLU 81 CO 0.06 0.52 1.23 0.20 -0.54 0.00 0.00 175.26 176.72 3dm3 s GLY 82 N -0.33 1.76 0.25 -1.50 0.00 0.11 -4.85 107.32 102.76 3dm3 s GLY 82 Ca 0.08 -1.28 -0.07 0.00 0.00 0.00 0.00 44.72 43.46 3dm3 s GLY 82 CO 0.02 -0.59 1.64 -0.97 0.00 0.00 0.00 173.10 173.20 3dm3 h TYR 83 N -1.31 -0.02 -0.26 1.90 0.05 -1.99 -0.43 116.97 114.90 3dm3 h TYR 83 Ca -0.43 0.05 0.00 0.00 0.05 0.00 0.00 58.73 58.41 3dm3 h TYR 83 Cb 1.25 0.13 0.00 0.00 1.01 0.00 0.00 36.73 39.12 3dm3 h TYR 83 CO -0.79 -0.23 0.00 0.66 -1.05 0.00 0.00 178.16 176.75 3dm3 n TYR 84 N -5.33 0.67 -0.93 4.88 4.01 -1.26 -4.89 117.16 114.30 3dm3 n TYR 84 Ca 0.14 -0.25 0.00 0.00 -0.16 0.00 0.00 57.90 57.62 3dm3 n TYR 84 Cb 0.47 -0.16 0.00 0.00 -0.31 0.00 0.00 39.34 39.34 3dm3 n TYR 84 CO 0.00 0.00 0.00 0.41 -0.46 0.00 0.00 176.86 176.81 3dm3 n GLY 85 N 0.53 0.63 3.98 2.72 0.00 -0.17 -5.05 105.19 107.84 3dm3 n GLY 85 Ca 0.11 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.93 3dm3 n GLY 85 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 3dm3 s GLY 86 N -1.99 1.85 0.11 -0.02 0.00 -1.26 -4.74 107.32 101.27 3dm3 s GLY 86 Ca 0.00 -1.42 -0.31 0.00 0.00 0.00 0.00 44.72 42.99 3dm3 s GLY 86 CO 0.00 -1.18 1.39 -2.27 0.00 0.00 0.00 173.10 171.04 3dm3 s LEU 87 N -4.62 4.37 0.02 0.66 0.20 -1.26 0.09 118.68 118.14 3dm3 s LEU 87 Ca 0.56 2.31 0.01 0.00 0.69 0.00 0.00 54.13 57.70 3dm3 s LEU 87 Cb -0.10 -3.58 -0.02 0.00 -0.43 0.00 0.00 46.19 42.06 3dm3 s LEU 87 CO 0.37 -0.65 -0.05 -0.70 -0.29 0.00 0.00 176.35 175.03 3dm3 s GLU 88 N 1.16 0.35 -0.21 1.98 2.12 0.42 -1.90 118.70 122.62 3dm3 s GLU 88 Ca 0.64 -0.49 -0.00 0.00 0.36 0.00 0.00 54.97 55.48 3dm3 s GLU 88 Cb -0.36 -0.13 0.02 0.00 0.26 0.00 0.00 34.13 33.91 3dm3 s GLU 88 CO 0.30 0.02 -0.13 0.00 -0.54 0.00 0.00 175.26 174.91 3dm3 s THR 90 N 1.32 3.97 0.46 0.00 2.01 -0.71 -1.23 115.64 121.46 3dm3 s THR 90 Ca 0.03 0.14 -0.25 0.00 0.31 0.00 0.00 61.69 61.92 3dm3 s THR 90 Cb -0.15 -4.81 -0.08 0.00 0.01 0.00 0.00 72.50 67.47 3dm3 s THR 90 CO -0.08 -1.67 1.38 0.00 -0.69 0.00 0.00 174.62 173.56 3dm3 s ALA 91 N 5.04 3.15 -0.20 7.40 0.00 -0.82 -2.61 121.76 133.72 3dm3 s ALA 91 Ca 0.30 1.38 0.07 0.00 0.00 0.00 0.00 51.96 53.71 3dm3 s ALA 91 Cb -0.11 -3.56 -0.17 0.00 0.00 0.00 0.00 23.12 19.28 3dm3 s ALA 91 CO 0.14 -1.15 -0.10 0.09 0.00 0.00 0.00 175.76 174.74 3dm3 n ASN 92 N -0.31 1.71 -3.57 0.00 3.02 0.90 -4.83 115.26 112.19 3dm3 n ASN 92 Ca 0.06 -0.08 -0.15 0.00 -0.03 0.00 0.00 54.58 54.39 3dm3 n ASN 92 Cb 0.43 0.12 -0.05 0.00 -0.61 0.00 0.00 39.78 39.67 3dm3 n ASN 92 CO 0.00 0.00 0.00 -0.72 -2.62 0.00 0.00 177.26 173.92 3dm3 s TYR 93 N -2.43 -0.47 -0.04 3.10 -0.85 -1.14 -5.04 117.35 110.47 3dm3 s TYR 93 Ca -0.22 0.59 -0.01 0.00 -0.52 0.00 0.00 57.07 56.91 3dm3 s TYR 93 Cb 0.07 0.35 0.03 0.00 0.38 0.00 0.00 41.96 42.79 3dm3 s TYR 93 CO 0.58 -0.63 0.02 0.08 -1.52 0.00 0.00 175.55 174.08 3dm3 s VAL 94 N -2.19 0.11 0.12 -3.49 1.01 -1.26 -2.74 120.40 111.95 3dm3 s VAL 94 Ca -0.07 0.22 0.10 0.00 0.00 0.00 0.00 61.98 62.24 3dm3 s VAL 94 Cb -0.01 -0.28 -0.04 0.00 0.00 0.00 0.00 36.38 36.05 3dm3 s VAL 94 CO 0.00 0.18 -0.24 -1.61 0.00 0.00 0.00 175.10 173.44 3dm3 s GLU 95 N 1.67 1.58 -0.31 2.72 2.02 -0.33 -4.98 118.70 121.07 3dm3 s GLU 95 Ca -0.01 -1.26 -0.13 0.00 0.02 0.00 0.00 54.97 53.59 3dm3 s GLU 95 Cb -0.13 -1.98 -0.03 0.00 0.10 0.00 0.00 34.13 32.09 3dm3 s GLU 95 CO -0.03 0.47 0.26 0.42 0.02 0.00 0.00 175.26 176.39 3dm3 s ILE 96 N -1.06 5.26 -0.08 -1.63 1.01 -1.26 -0.73 121.20 122.71 3dm3 s ILE 96 Ca 0.15 0.08 0.14 0.00 0.00 0.00 0.00 60.65 61.02 3dm3 s ILE 96 Cb -0.10 -3.66 -0.15 0.00 0.01 0.00 0.00 42.46 38.57 3dm3 s ILE 96 CO 0.07 0.10 0.89 -0.07 0.00 0.00 0.00 174.94 175.93 3dm3 h LEU 97 N 8.50 0.00 -6.49 2.97 3.38 -0.49 -3.45 115.31 119.73 3dm3 h LEU 97 Ca -0.33 0.00 -0.06 0.00 0.09 0.00 0.00 57.88 57.59 3dm3 h LEU 97 Cb 1.17 0.00 -0.26 0.00 0.09 0.00 0.00 40.66 41.66 3dm3 h LEU 97 CO 0.61 0.73 -0.38 -0.75 0.09 0.00 0.00 178.44 178.74 3dm3 s LYS 98 N -2.82 0.42 0.17 1.13 2.47 -0.74 -4.96 119.74 115.41 3dm3 s LYS 98 Ca -0.02 0.82 -0.31 0.00 -1.56 0.00 0.00 55.97 54.90 3dm3 s LYS 98 Cb 0.08 0.05 -0.09 0.00 -1.46 0.00 0.00 37.83 36.41 3dm3 s LYS 98 CO 0.81 -0.53 1.45 0.15 0.16 0.00 0.00 175.35 177.38 3dm3 s LYS 99 N 2.67 4.28 0.53 4.03 1.02 -1.26 0.17 119.74 131.18 3dm3 s LYS 99 Ca 0.11 2.21 -0.19 0.00 0.02 0.00 0.00 55.97 58.12 3dm3 s LYS 99 Cb -0.14 -3.18 -0.06 0.00 -0.52 0.00 0.00 37.83 33.92 3dm3 s LYS 99 CO -0.17 -0.47 1.10 0.20 -0.92 0.00 0.00 175.35 175.09 3dm3 s GLY 100 N 0.89 2.57 0.00 -3.33 0.00 -1.25 -4.83 107.32 101.37 3dm3 s GLY 100 Ca 0.64 0.74 0.13 0.00 0.00 0.00 0.00 44.72 46.24 3dm3 s GLY 100 CO 0.34 1.09 1.21 -2.21 0.00 0.00 0.00 173.10 173.52