#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 -0.39 0.46 5.18 2.01 -1.26 -4.74 115.64 116.89 3dm3 s THR 5 Ca 0.00 0.24 -0.07 0.00 0.31 0.00 0.00 61.69 62.17 3dm3 s THR 5 Cb 0.00 -0.48 -0.05 0.00 0.01 0.00 0.00 72.50 71.99 3dm3 s THR 5 CO 0.00 0.10 0.78 -0.31 -0.69 0.00 0.00 174.62 174.50 3dm3 s TYR 6 N 2.26 3.53 -0.02 4.92 2.02 -0.56 -5.01 117.35 124.50 3dm3 s TYR 6 Ca -0.01 0.90 -0.17 0.00 -0.37 0.00 0.00 57.07 57.42 3dm3 s TYR 6 Cb -0.12 -2.36 -0.05 0.00 -0.40 0.00 0.00 41.96 39.03 3dm3 s TYR 6 CO -0.09 -0.23 0.46 -0.80 -1.57 0.00 0.00 175.55 173.32 3dm3 s ASN 7 N -3.78 6.83 0.30 2.29 -0.87 -1.26 -4.43 114.94 114.02 3dm3 s ASN 7 Ca 0.49 0.98 0.05 0.00 -1.57 0.00 0.00 52.86 52.81 3dm3 s ASN 7 Cb -0.10 -2.28 0.78 0.00 -0.02 0.00 0.00 41.25 39.62 3dm3 s ASN 7 CO 0.40 0.22 1.67 0.40 -2.57 0.00 0.00 177.10 177.22 3dm3 h ILE 8 N 3.97 0.37 0.00 0.60 2.04 -1.85 0.55 117.51 123.18 3dm3 h ILE 8 Ca -0.48 -0.10 0.00 0.00 1.00 0.00 0.00 64.86 65.28 3dm3 h ILE 8 Cb 1.21 0.05 0.00 0.00 -0.74 0.00 0.00 36.82 37.33 3dm3 h ILE 8 CO 0.66 0.05 0.00 1.23 0.00 0.00 0.00 178.15 180.09 3dm3 h GLY 9 N 0.29 0.00 0.96 5.37 0.00 -1.82 -0.22 103.07 107.65 3dm3 h GLY 9 Ca 0.58 0.00 -0.02 0.00 0.00 0.00 0.00 47.33 47.89 3dm3 h GLY 9 CO -0.60 0.00 -1.10 1.18 0.00 0.00 0.00 176.54 176.02 3dm3 n GLU 10 N -2.64 0.61 -1.31 4.80 1.02 0.19 -4.95 120.64 118.37 3dm3 n GLU 10 Ca -0.02 0.13 -0.35 0.00 -0.02 0.00 0.00 57.16 56.90 3dm3 n GLU 10 Cb 0.06 -1.82 0.11 0.00 -0.02 0.00 0.00 31.44 29.77 3dm3 n GLU 10 CO 0.00 0.00 0.00 1.28 1.18 0.00 0.00 177.13 179.59 3dm3 n LEU 11 N -2.70 4.69 -3.63 -4.62 4.77 -0.10 -4.99 117.00 110.42 3dm3 n LEU 11 Ca -0.02 0.66 -0.15 0.00 -0.03 0.00 0.00 56.01 56.48 3dm3 n LEU 11 Cb 0.59 -1.50 -0.07 0.00 -2.33 0.00 0.00 43.42 40.11 3dm3 n LEU 11 CO 0.41 -1.57 0.33 -0.55 -1.33 0.00 0.00 177.39 174.67 3dm3 s SER 12 N -1.84 -0.61 0.32 -1.43 0.15 -1.26 -5.07 113.70 103.96 3dm3 s SER 12 Ca 0.76 0.98 -0.29 0.00 0.70 0.00 0.00 55.95 58.10 3dm3 s SER 12 Cb -0.32 0.96 -0.12 0.00 -1.71 0.00 0.00 66.02 64.83 3dm3 s SER 12 CO 0.48 -0.36 1.47 -0.81 1.20 0.00 0.00 173.24 175.22 3dm3 n PRO 13 N 2.05 2.47 0.00 5.44 -0.04 -1.26 -3.76 135.00 139.90 3dm3 n PRO 13 Ca -0.16 0.87 0.00 0.00 -0.04 0.00 0.00 63.50 64.17 3dm3 n PRO 13 Cb 0.56 -2.58 0.00 0.00 -0.04 0.00 0.00 33.50 31.44 3dm3 n PRO 13 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 3dm3 n GLY 14 N 1.29 1.81 3.40 0.55 0.00 0.22 -4.95 105.19 107.50 3dm3 n GLY 14 Ca 0.06 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.96 3dm3 n GLY 14 CO 0.00 0.00 0.00 -3.16 0.00 0.00 0.00 173.32 170.16 3dm3 s MET 15 N -0.72 1.19 0.10 1.61 0.23 -1.24 -5.03 119.30 115.44 3dm3 s MET 15 Ca 0.00 -0.46 0.02 0.00 -1.03 0.00 0.00 55.69 54.22 3dm3 s MET 15 Cb 0.00 0.54 -0.04 0.00 -1.53 0.00 0.00 34.83 33.80 3dm3 s MET 15 CO 0.00 -0.49 0.18 -0.08 -2.03 0.00 0.00 175.02 172.60 3dm3 s THR 16 N -3.48 5.03 -0.11 3.16 -1.32 -1.26 -0.95 115.64 116.71 3dm3 s THR 16 Ca 0.00 -0.66 -0.33 0.00 -1.21 0.00 0.00 61.69 59.50 3dm3 s THR 16 Cb -0.00 -3.50 0.13 0.00 -1.51 0.00 0.00 72.50 67.62 3dm3 s THR 16 CO -0.10 0.04 1.22 0.00 -2.21 0.00 0.00 174.62 173.57 3dm3 s ALA 17 N -1.57 -2.11 -0.04 11.08 0.00 -1.15 -4.95 121.76 123.01 3dm3 s ALA 17 Ca 0.33 1.20 0.06 0.00 0.00 0.00 0.00 51.96 53.55 3dm3 s ALA 17 Cb -0.12 0.10 -0.01 0.00 0.00 0.00 0.00 23.12 23.09 3dm3 s ALA 17 CO 0.26 -0.78 -0.24 0.99 0.00 0.00 0.00 175.76 175.99 3dm3 s THR 18 N -2.48 1.91 0.34 0.00 2.01 -1.26 -2.65 115.64 113.51 3dm3 s THR 18 Ca 0.11 -1.00 -0.06 0.00 0.31 0.00 0.00 61.69 61.05 3dm3 s THR 18 Cb 0.01 -1.60 0.01 0.00 0.01 0.00 0.00 72.50 70.93 3dm3 s THR 18 CO -0.04 0.54 0.53 0.72 -0.69 0.00 0.00 174.62 175.67 3dm3 s PHE 19 N -0.28 0.81 0.14 4.92 -0.12 -0.20 -1.50 117.98 121.76 3dm3 s PHE 19 Ca 0.01 -1.14 -0.04 0.00 -0.05 0.00 0.00 56.93 55.71 3dm3 s PHE 19 Cb -0.12 0.12 -0.03 0.00 -0.63 0.00 0.00 43.02 42.36 3dm3 s PHE 19 CO 0.02 -1.20 0.14 -1.21 -0.05 0.00 0.00 175.22 172.92 3dm3 s GLU 20 N -3.04 1.00 0.00 1.99 2.02 -1.26 -0.41 118.70 119.01 3dm3 s GLU 20 Ca 0.27 -1.32 0.00 0.00 0.02 0.00 0.00 54.97 53.93 3dm3 s GLU 20 Cb -0.01 0.29 0.00 0.00 0.10 0.00 0.00 34.13 34.51 3dm3 s GLU 20 CO 0.17 -0.32 0.00 0.41 0.02 0.00 0.00 175.26 175.55 3dm3 n GLY 21 N -0.13 -2.21 3.82 -1.39 0.00 -0.98 -4.57 105.19 99.73 3dm3 n GLY 21 Ca -0.07 -1.20 -0.37 0.00 0.00 0.00 0.00 46.02 44.38 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 -1.99 3.90 -0.20 1.61 2.12 0.13 -1.59 118.70 122.67 3dm3 s GLU 22 Ca 0.00 0.23 -0.29 0.00 0.36 0.00 0.00 54.97 55.27 3dm3 s GLU 22 Cb 0.00 -3.26 0.00 0.00 0.26 0.00 0.00 34.13 31.13 3dm3 s GLU 22 CO 0.00 0.60 1.04 0.08 -0.54 0.00 0.00 175.26 176.44 3dm3 s VAL 23 N -0.68 4.69 -0.37 3.70 1.01 0.13 -0.90 120.40 127.99 3dm3 s VAL 23 Ca 0.20 2.02 0.11 0.00 0.00 0.00 0.00 61.98 64.31 3dm3 s VAL 23 Cb -0.15 -4.30 -0.14 0.00 0.00 0.00 0.00 36.38 31.79 3dm3 s VAL 23 CO 0.09 -0.14 0.40 2.30 0.00 0.00 0.00 175.10 177.75 3dm3 n ILE 24 N 5.17 0.00 -3.57 2.22 -5.35 -0.74 0.40 119.36 117.49 3dm3 n ILE 24 Ca 0.11 -0.25 -0.11 0.00 -0.27 0.00 0.00 62.75 62.24 3dm3 n ILE 24 Cb 0.46 0.77 -0.05 0.00 -1.74 0.00 0.00 39.64 39.08 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 -2.43 -0.40 0.08 7.28 1.04 -1.25 -4.89 113.70 113.12 3dm3 s SER 25 Ca 0.02 0.45 -0.14 0.00 0.48 0.00 0.00 55.95 56.76 3dm3 s SER 25 Cb 0.08 0.34 0.02 0.00 0.10 0.00 0.00 66.02 66.57 3dm3 s SER 25 CO 0.46 -0.37 0.32 0.00 0.98 0.00 0.00 173.24 174.63 3dm3 s ALA 26 N -1.08 -0.69 0.18 5.32 0.00 -1.26 -0.99 121.76 123.23 3dm3 s ALA 26 Ca -0.03 -0.11 0.05 0.00 0.00 0.00 0.00 51.96 51.88 3dm3 s ALA 26 Cb -0.01 0.47 -0.04 0.00 0.00 0.00 0.00 23.12 23.54 3dm3 s ALA 26 CO 0.02 -0.50 0.14 -0.51 0.00 0.00 0.00 175.76 174.91 3dm3 s LEU 27 N -2.44 3.80 0.60 0.00 1.43 -0.75 -5.01 118.68 116.31 3dm3 s LEU 27 Ca -0.01 -0.15 -0.17 0.00 -1.03 0.00 0.00 54.13 52.77 3dm3 s LEU 27 Cb 0.01 -2.40 -0.03 0.00 0.03 0.00 0.00 46.19 43.80 3dm3 s LEU 27 CO -0.07 0.05 1.10 -2.16 0.23 0.00 0.00 176.35 175.50 3dm3 s PRO 28 N -3.22 3.15 0.31 1.29 0.04 -1.26 -4.45 135.00 130.87 3dm3 s PRO 28 Ca 0.31 1.43 -0.29 0.00 0.04 0.00 0.00 61.00 62.49 3dm3 s PRO 28 Cb -0.10 -1.99 -0.10 0.00 0.04 0.00 0.00 34.50 32.34 3dm3 s PRO 28 CO 0.24 -0.98 1.41 0.42 0.04 0.00 0.00 177.00 178.13 3dm3 s ILE 29 N -2.14 2.52 -0.12 0.56 1.01 -1.26 -4.80 121.20 116.97 3dm3 s ILE 29 Ca 0.68 0.49 0.00 0.00 0.00 0.00 0.00 60.65 61.82 3dm3 s ILE 29 Cb -0.20 -3.31 -0.02 0.00 0.01 0.00 0.00 42.46 38.94 3dm3 s ILE 29 CO 0.34 0.10 -0.12 -0.54 0.00 0.00 0.00 174.94 174.72 3dm3 s LYS 30 N -1.27 3.27 -0.06 2.79 3.01 0.18 -4.96 119.74 122.71 3dm3 s LYS 30 Ca 0.54 -0.66 0.06 0.00 -1.01 0.00 0.00 55.97 54.90 3dm3 s LYS 30 Cb -0.42 -2.63 -0.01 0.00 -1.01 0.00 0.00 37.83 33.76 3dm3 s LYS 30 CO 0.51 0.30 -0.24 -1.21 0.51 0.00 0.00 175.35 175.22 3dm3 s GLU 31 N 0.14 2.47 0.22 1.68 2.02 -1.26 -1.05 118.70 122.92 3dm3 s GLU 31 Ca -0.06 -0.87 -0.13 0.00 0.02 0.00 0.00 54.97 53.92 3dm3 s GLU 31 Cb -0.15 -2.10 0.00 0.00 0.10 0.00 0.00 34.13 31.99 3dm3 s GLU 31 CO 0.04 0.36 0.46 -0.59 0.02 0.00 0.00 175.26 175.56 3dm3 s PHE 32 N -0.14 0.26 -0.21 1.61 -0.12 -0.88 -5.03 117.98 113.47 3dm3 s PHE 32 Ca -0.04 -0.62 -0.12 0.00 -0.05 0.00 0.00 56.93 56.10 3dm3 s PHE 32 Cb -0.14 0.20 -0.05 0.00 -0.63 0.00 0.00 43.02 42.41 3dm3 s PHE 32 CO 0.04 -0.94 0.23 0.21 -0.05 0.00 0.00 175.22 174.70 3dm3 s LYS 33 N -3.98 4.14 0.88 1.99 2.20 -1.26 -1.79 119.74 121.92 3dm3 s LYS 33 Ca 0.19 -0.11 -0.14 0.00 -0.36 0.00 0.00 55.97 55.56 3dm3 s LYS 33 Cb -0.00 -3.50 0.13 0.00 -1.51 0.00 0.00 37.83 32.95 3dm3 s LYS 33 CO 0.05 0.11 1.22 1.03 -0.36 0.00 0.00 175.35 177.40 3dm3 s ARG 34 N 0.90 1.37 0.16 4.03 0.52 0.70 -4.94 118.95 121.69 3dm3 s ARG 34 Ca 0.11 -0.04 -0.12 0.00 -0.52 0.00 0.00 55.73 55.16 3dm3 s ARG 34 Cb -0.13 -1.90 0.05 0.00 0.52 0.00 0.00 34.95 33.49 3dm3 s ARG 34 CO 0.04 -1.98 1.67 0.00 0.02 0.00 0.00 175.30 175.05 3dm3 h ALA 35 N -1.33 0.72 -0.02 2.13 0.00 -1.98 -2.67 119.26 116.11 3dm3 h ALA 35 Ca -0.46 -0.22 0.00 0.00 0.00 0.00 0.00 54.91 54.23 3dm3 h ALA 35 Cb 1.30 -0.21 0.00 0.00 0.00 0.00 0.00 17.79 18.88 3dm3 h ALA 35 CO 0.56 0.42 0.00 -0.40 0.00 0.00 0.00 179.25 179.83 3dm3 n ASP 36 N -4.41 0.74 0.00 0.00 5.68 -1.26 -4.83 116.55 112.47 3dm3 n ASP 36 Ca 0.02 -2.01 0.00 0.00 -0.50 0.00 0.00 54.79 52.30 3dm3 n ASP 36 Cb 0.23 -0.32 0.00 0.00 -1.14 0.00 0.00 41.12 39.89 3dm3 n ASP 36 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 3dm3 n GLY 37 N 0.20 1.65 3.84 6.12 0.00 -1.00 -5.04 105.19 110.96 3dm3 n GLY 37 Ca 0.01 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.74 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 -3.28 4.03 -0.17 1.61 1.04 -1.26 -4.74 113.70 110.92 3dm3 s SER 38 Ca 0.00 0.92 -0.02 0.00 0.48 0.00 0.00 55.95 57.33 3dm3 s SER 38 Cb 0.00 -1.48 -0.01 0.00 0.10 0.00 0.00 66.02 64.64 3dm3 s SER 38 CO 0.00 -2.22 -0.10 -0.63 0.98 0.00 0.00 173.24 171.27 3dm3 s ILE 39 N -3.39 3.05 0.28 -1.02 1.01 -1.26 -0.22 121.20 119.65 3dm3 s ILE 39 Ca 0.63 -0.63 0.08 0.00 0.00 0.00 0.00 60.65 60.73 3dm3 s ILE 39 Cb -0.13 -2.33 -0.04 0.00 0.01 0.00 0.00 42.46 39.97 3dm3 s ILE 39 CO 0.52 0.49 0.10 -0.83 0.00 0.00 0.00 174.94 175.21 3dm3 s GLY 40 N 0.94 1.63 0.03 6.18 0.00 -0.74 -4.95 107.32 110.41 3dm3 s GLY 40 Ca -0.02 -1.61 0.01 0.00 0.00 0.00 0.00 44.72 43.10 3dm3 s GLY 40 CO -0.01 -1.64 -0.05 0.54 0.00 0.00 0.00 173.10 171.95 3dm3 s LYS 41 N -3.77 0.39 -0.04 2.90 1.02 -1.26 -2.08 119.74 116.90 3dm3 s LYS 41 Ca 0.33 -0.67 -0.02 0.00 0.02 0.00 0.00 55.97 55.63 3dm3 s LYS 41 Cb -0.06 -0.04 0.02 0.00 -0.52 0.00 0.00 37.83 37.23 3dm3 s LYS 41 CO 0.22 -0.01 0.09 -1.17 -0.92 0.00 0.00 175.35 173.55 3dm3 s LEU 42 N -1.51 1.36 -0.20 3.17 2.96 -0.22 -0.33 118.68 123.91 3dm3 s LEU 42 Ca -0.14 0.17 -0.10 0.00 -0.22 0.00 0.00 54.13 53.84 3dm3 s LEU 42 Cb -0.10 0.23 0.07 0.00 0.50 0.00 0.00 46.19 46.89 3dm3 s LEU 42 CO -0.01 -0.07 0.48 -0.75 -1.32 0.00 0.00 176.35 174.68 3dm3 s LYS 43 N 0.49 0.46 0.12 1.98 2.20 -0.78 -0.64 119.74 123.57 3dm3 s LYS 43 Ca -0.04 0.95 0.03 0.00 -0.36 0.00 0.00 55.97 56.54 3dm3 s LYS 43 Cb -0.05 0.10 -0.04 0.00 -1.51 0.00 0.00 37.83 36.33 3dm3 s LYS 43 CO -0.02 -0.17 -0.06 -1.54 -0.36 0.00 0.00 175.35 173.19 3dm3 s SER 44 N 1.70 1.34 0.16 1.43 1.04 -1.26 0.08 113.70 118.18 3dm3 s SER 44 Ca -0.08 -1.04 -0.23 0.00 0.48 0.00 0.00 55.95 55.08 3dm3 s SER 44 Cb -0.08 0.07 0.07 0.00 0.10 0.00 0.00 66.02 66.17 3dm3 s SER 44 CO -0.15 -0.44 0.66 0.72 0.98 0.00 0.00 173.24 175.01 3dm3 s PHE 45 N -3.55 -0.46 -0.18 5.02 -0.12 -0.56 -1.81 117.98 116.31 3dm3 s PHE 45 Ca 0.15 0.22 -0.13 0.00 -0.05 0.00 0.00 56.93 57.13 3dm3 s PHE 45 Cb 0.05 0.58 -0.05 0.00 -0.63 0.00 0.00 43.02 42.97 3dm3 s PHE 45 CO -0.02 -0.87 0.25 0.42 -0.05 0.00 0.00 175.22 174.95 3dm3 s ILE 46 N -3.69 5.32 -0.07 -4.49 1.01 -0.16 0.00 121.20 119.12 3dm3 s ILE 46 Ca 0.03 0.44 0.02 0.00 0.00 0.00 0.00 60.65 61.15 3dm3 s ILE 46 Cb -0.02 -3.59 -0.03 0.00 0.01 0.00 0.00 42.46 38.84 3dm3 s ILE 46 CO -0.09 0.38 -0.12 -0.69 0.00 0.00 0.00 174.94 174.41 3dm3 s VAL 47 N 0.62 3.25 -0.00 2.92 1.01 -0.03 -1.79 120.40 126.38 3dm3 s VAL 47 Ca 0.14 -0.65 -0.01 0.00 0.00 0.00 0.00 61.98 61.47 3dm3 s VAL 47 Cb -0.13 -2.30 -0.00 0.00 0.00 0.00 0.00 36.38 33.95 3dm3 s VAL 47 CO 0.03 0.58 0.01 -0.60 0.00 0.00 0.00 175.10 175.13 3dm3 s ARG 48 N -0.60 0.11 0.41 2.72 3.52 -0.08 -1.15 118.95 123.88 3dm3 s ARG 48 Ca 0.09 -0.14 0.04 0.00 -0.13 0.00 0.00 55.73 55.59 3dm3 s ARG 48 Cb -0.11 0.04 -0.02 0.00 -1.56 0.00 0.00 34.95 33.30 3dm3 s ARG 48 CO 0.01 -0.02 0.16 0.16 -0.81 0.00 0.00 175.30 174.80 3dm3 s ASP 49 N -0.39 2.74 0.53 -2.12 1.47 -0.64 0.18 116.67 118.42 3dm3 s ASP 49 Ca -0.04 -1.72 0.32 0.00 1.18 0.00 0.00 52.55 52.28 3dm3 s ASP 49 Cb -0.03 0.57 1.72 0.00 -0.34 0.00 0.00 42.92 44.84 3dm3 s ASP 49 CO -0.00 -0.98 1.96 -0.33 0.68 0.00 0.00 175.17 176.49 3dm3 h GLU 50 N 1.79 0.00 0.00 2.11 5.08 -2.01 -2.97 114.58 118.58 3dm3 h GLU 50 Ca -0.33 0.00 -0.38 0.00 -1.00 0.00 0.00 59.36 57.65 3dm3 h GLU 50 Cb 1.27 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 30.45 3dm3 h GLU 50 CO 0.53 0.00 -2.40 0.25 -1.00 0.00 0.00 179.01 176.39 3dm3 n THR 51 N -2.68 1.46 -3.84 1.13 -2.24 -1.26 -5.06 114.28 101.79 3dm3 n THR 51 Ca -0.02 -0.71 -0.01 0.00 -2.27 0.00 0.00 64.05 61.04 3dm3 n THR 51 Cb 0.15 -1.00 0.01 0.00 -2.10 0.00 0.00 70.33 67.38 3dm3 n THR 51 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 3dm3 s GLY 52 N -5.99 -0.07 0.20 3.38 0.00 -1.12 -4.24 107.32 99.49 3dm3 s GLY 52 Ca -0.23 -0.04 0.11 0.00 0.00 0.00 0.00 44.72 44.56 3dm3 s GLY 52 CO 0.71 2.30 -0.21 -0.56 0.00 0.00 0.00 173.10 175.34 3dm3 s SER 53 N -3.34 3.21 -0.03 1.64 0.01 -1.26 -1.62 113.70 112.30 3dm3 s SER 53 Ca 0.21 -0.90 -0.24 0.00 1.31 0.00 0.00 55.95 56.34 3dm3 s SER 53 Cb -0.01 -0.23 0.05 0.00 0.21 0.00 0.00 66.02 66.04 3dm3 s SER 53 CO 0.02 0.05 0.51 -0.51 0.41 0.00 0.00 173.24 173.73 3dm3 s ILE 54 N -1.95 0.03 -0.19 1.44 2.07 -0.30 -4.81 121.20 117.48 3dm3 s ILE 54 Ca 0.21 -0.22 -0.16 0.00 -1.41 0.00 0.00 60.65 59.06 3dm3 s ILE 54 Cb -0.07 -0.83 -0.04 0.00 0.13 0.00 0.00 42.46 41.66 3dm3 s ILE 54 CO 0.10 -0.12 0.42 -0.60 -1.91 0.00 0.00 174.94 172.83 3dm3 s ARG 55 N -1.29 4.20 -0.24 3.50 3.52 -0.87 -0.85 118.95 126.92 3dm3 s ARG 55 Ca -0.12 0.26 -0.09 0.00 -0.13 0.00 0.00 55.73 55.65 3dm3 s ARG 55 Cb -0.02 -3.52 -0.04 0.00 -1.56 0.00 0.00 34.95 29.80 3dm3 s ARG 55 CO 0.07 -0.02 0.12 0.08 -0.81 0.00 0.00 175.30 174.75 3dm3 s VAL 56 N 1.24 4.98 -0.18 7.11 1.01 0.10 -0.02 120.40 134.64 3dm3 s VAL 56 Ca 0.20 0.05 -0.06 0.00 0.00 0.00 0.00 61.98 62.18 3dm3 s VAL 56 Cb -0.15 -3.32 -0.03 0.00 0.00 0.00 0.00 36.38 32.88 3dm3 s VAL 56 CO 0.08 0.35 0.01 -0.89 0.00 0.00 0.00 175.10 174.66 3dm3 s THR 57 N 1.18 4.25 -0.15 3.92 2.01 0.89 -1.50 115.64 126.24 3dm3 s THR 57 Ca 0.06 -0.22 -0.03 0.00 0.31 0.00 0.00 61.69 61.81 3dm3 s THR 57 Cb -0.14 -2.91 -0.03 0.00 0.01 0.00 0.00 72.50 69.44 3dm3 s THR 57 CO 0.05 0.46 -0.06 -0.76 -0.69 0.00 0.00 174.62 173.62 3dm3 s LEU 58 N 0.60 3.15 0.07 4.42 1.43 0.11 -2.02 118.68 126.43 3dm3 s LEU 58 Ca 0.00 -0.16 0.06 0.00 -1.03 0.00 0.00 54.13 53.00 3dm3 s LEU 58 Cb -0.14 -1.75 -0.04 0.00 0.03 0.00 0.00 46.19 44.30 3dm3 s LEU 58 CO 0.02 0.18 -0.11 0.26 0.23 0.00 0.00 176.35 176.92 3dm3 s TRP 59 N 0.31 2.72 0.00 0.29 0.52 -1.26 -1.86 118.94 119.66 3dm3 s TRP 59 Ca -0.05 -0.16 0.00 0.00 0.02 0.00 0.00 56.10 55.91 3dm3 s TRP 59 Cb -0.14 -1.48 0.00 0.00 -1.15 0.00 0.00 33.47 30.70 3dm3 s TRP 59 CO 0.03 0.37 0.00 -0.25 0.02 0.00 0.00 176.95 177.13 3dm3 n ASP 60 N 1.09 0.00 -0.32 2.95 8.00 0.56 -1.40 116.55 127.43 3dm3 n ASP 60 Ca -0.15 0.00 0.29 0.00 0.71 0.00 0.00 54.79 55.64 3dm3 n ASP 60 Cb 0.52 0.00 0.63 0.00 -0.02 0.00 0.00 41.12 42.26 3dm3 n ASP 60 CO 0.00 0.00 0.00 -1.13 -0.39 0.00 0.00 177.20 175.68 3dm3 h ASN 61 N 0.00 0.22 0.32 -2.24 -1.24 -1.93 0.31 115.58 111.02 3dm3 h ASN 61 Ca 0.00 0.04 0.00 0.00 0.71 0.00 0.00 56.30 57.05 3dm3 h ASN 61 Cb 0.00 0.01 0.00 0.00 0.73 0.00 0.00 38.32 39.06 3dm3 h ASN 61 CO 0.00 0.03 0.00 0.18 -1.29 0.00 0.00 177.43 176.35 3dm3 n LEU 62 N -4.41 0.08 -0.00 0.34 4.77 -0.49 -1.95 117.00 115.34 3dm3 n LEU 62 Ca 0.25 0.53 0.08 0.00 -0.03 0.00 0.00 56.01 56.84 3dm3 n LEU 62 Cb 1.06 -0.52 0.45 0.00 -2.33 0.00 0.00 43.42 42.08 3dm3 n LEU 62 CO 0.33 -0.40 0.79 0.35 -1.33 0.00 0.00 177.39 177.13 3dm3 n THR 63 N -1.60 0.00 0.13 -5.08 -2.24 0.10 -3.47 114.28 102.11 3dm3 n THR 63 Ca 0.02 -0.00 -0.02 0.00 -2.27 0.00 0.00 64.05 61.78 3dm3 n THR 63 Cb 0.11 -0.24 0.13 0.00 -2.10 0.00 0.00 70.33 68.23 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 -2.44 3.42 3.32 -1.60 -3.44 116.42 115.69 3dm3 h ASP 64 Ca 0.00 0.00 -0.53 0.00 0.02 0.00 0.00 57.03 56.52 3dm3 h ASP 64 Cb 0.00 0.00 0.03 0.00 0.22 0.00 0.00 39.33 39.58 3dm3 h ASP 64 CO 0.00 0.67 1.19 -0.63 -1.72 0.00 0.00 179.24 178.74 3dm3 s ILE 65 N -3.46 2.80 -1.29 0.35 1.01 -1.23 -4.87 121.20 114.52 3dm3 s ILE 65 Ca -0.01 0.03 -0.17 0.00 0.00 0.00 0.00 60.65 60.49 3dm3 s ILE 65 Cb 0.12 -3.02 0.08 0.00 0.01 0.00 0.00 42.46 39.66 3dm3 s ILE 65 CO 0.77 -0.00 1.71 -0.67 0.00 0.00 0.00 174.94 176.75 3dm3 n ASP 66 N 6.75 4.96 -4.90 3.58 -0.08 -1.26 -4.97 116.55 120.64 3dm3 n ASP 66 Ca 0.19 -2.93 -0.29 0.00 -1.51 0.00 0.00 54.79 50.26 3dm3 n ASP 66 Cb 0.40 -1.72 -0.02 0.00 2.34 0.00 0.00 41.12 42.12 3dm3 n ASP 66 CO 0.00 0.00 0.00 -0.69 0.12 0.00 0.00 177.20 176.63 3dm3 s VAL 67 N 3.83 4.89 -0.04 5.18 1.01 -1.26 -5.10 120.40 128.91 3dm3 s VAL 67 Ca 0.52 0.30 -0.30 0.00 0.00 0.00 0.00 61.98 62.51 3dm3 s VAL 67 Cb 0.03 -3.79 0.08 0.00 0.00 0.00 0.00 36.38 32.70 3dm3 s VAL 67 CO 0.07 -0.61 0.74 -0.83 0.00 0.00 0.00 175.10 174.46 3dm3 s GLY 68 N -3.57 -0.52 0.24 4.51 0.00 -1.26 -5.11 107.32 101.61 3dm3 s GLY 68 Ca 0.48 1.34 -0.30 0.00 0.00 0.00 0.00 44.72 46.24 3dm3 s GLY 68 CO 0.37 0.86 1.10 -0.96 0.00 0.00 0.00 173.10 174.46 3dm3 n ARG 69 N 0.68 1.32 0.00 2.90 1.85 -1.26 -1.62 116.66 120.53 3dm3 n ARG 69 Ca -0.17 0.47 0.00 0.00 -1.00 0.00 0.00 57.85 57.15 3dm3 n ARG 69 Cb 0.58 -1.91 0.00 0.00 -1.05 0.00 0.00 32.46 30.09 3dm3 n ARG 69 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 3dm3 n GLY 70 N 1.62 3.08 3.77 2.89 0.00 0.16 -4.63 105.19 112.08 3dm3 n GLY 70 Ca 0.12 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.24 6.16 -0.20 1.61 1.11 -0.64 -3.58 116.67 120.88 3dm3 s ASP 71 Ca 0.00 2.35 -0.07 0.00 0.18 0.00 0.00 52.55 55.01 3dm3 s ASP 71 Cb 0.00 -2.61 -0.03 0.00 1.07 0.00 0.00 42.92 41.35 3dm3 s ASP 71 CO 0.00 -0.93 0.05 -0.47 1.18 0.00 0.00 175.17 175.00 3dm3 s TYR 72 N -1.51 3.16 0.19 4.23 5.04 0.67 -0.69 117.35 128.44 3dm3 s TYR 72 Ca 0.63 -0.13 0.07 0.00 -2.44 0.00 0.00 57.07 55.19 3dm3 s TYR 72 Cb -0.30 -2.10 -0.05 0.00 0.35 0.00 0.00 41.96 39.86 3dm3 s TYR 72 CO 0.36 -0.03 -0.12 0.14 -1.34 0.00 0.00 175.55 174.56 3dm3 s VAL 73 N 0.73 1.55 -0.09 3.14 -7.23 -0.62 -0.65 120.40 117.23 3dm3 s VAL 73 Ca 0.02 -2.16 0.03 0.00 -1.81 0.00 0.00 61.98 58.06 3dm3 s VAL 73 Cb -0.14 -2.02 -0.01 0.00 0.56 0.00 0.00 36.38 34.77 3dm3 s VAL 73 CO 0.02 -0.62 -0.19 -0.60 -0.31 0.00 0.00 175.10 173.41 3dm3 s ARG 74 N -3.68 2.96 0.03 4.82 3.52 0.62 -2.33 118.95 124.90 3dm3 s ARG 74 Ca 0.21 -0.78 0.01 0.00 -0.13 0.00 0.00 55.73 55.04 3dm3 s ARG 74 Cb 0.01 -2.40 -0.02 0.00 -1.56 0.00 0.00 34.95 30.97 3dm3 s ARG 74 CO 0.05 0.31 -0.06 0.08 -0.81 0.00 0.00 175.30 174.88 3dm3 s VAL 75 N 0.04 0.36 -0.03 7.11 1.01 0.45 -0.06 120.40 129.29 3dm3 s VAL 75 Ca -0.07 -1.04 -0.02 0.00 0.00 0.00 0.00 61.98 60.85 3dm3 s VAL 75 Cb -0.15 -0.50 0.01 0.00 0.00 0.00 0.00 36.38 35.74 3dm3 s VAL 75 CO 0.05 -0.45 0.06 -0.60 0.00 0.00 0.00 175.10 174.16 3dm3 s ARG 76 N -1.62 0.05 0.00 2.72 3.52 -0.21 -1.03 118.95 122.38 3dm3 s ARG 76 Ca -0.12 0.13 0.00 0.00 -0.13 0.00 0.00 55.73 55.61 3dm3 s ARG 76 Cb -0.09 -0.03 0.00 0.00 -1.56 0.00 0.00 34.95 33.26 3dm3 s ARG 76 CO -0.00 -0.05 0.00 0.41 -0.81 0.00 0.00 175.30 174.84 3dm3 n GLY 77 N 3.36 -1.90 3.74 8.12 0.00 -1.08 0.21 105.19 117.62 3dm3 n GLY 77 Ca -0.16 -1.14 -0.41 0.00 0.00 0.00 0.00 46.02 44.31 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 -2.16 3.84 -0.24 1.61 5.04 -0.89 -2.95 117.35 121.59 3dm3 s TYR 78 Ca 0.00 1.82 -0.14 0.00 -2.44 0.00 0.00 57.07 56.30 3dm3 s TYR 78 Cb 0.00 -3.05 -0.04 0.00 0.35 0.00 0.00 41.96 39.22 3dm3 s TYR 78 CO 0.00 0.21 0.34 0.42 -1.34 0.00 0.00 175.55 175.18 3dm3 s ILE 79 N -0.34 5.22 0.35 3.14 -1.09 -0.12 -0.94 121.20 127.41 3dm3 s ILE 79 Ca 0.46 0.54 0.06 0.00 -2.23 0.00 0.00 60.65 59.47 3dm3 s ILE 79 Cb -0.25 -3.67 -0.03 0.00 -1.58 0.00 0.00 42.46 36.94 3dm3 s ILE 79 CO 0.31 0.22 0.22 -0.13 -1.23 0.00 0.00 174.94 174.34 3dm3 s ARG 80 N 1.62 1.77 -0.23 2.79 0.52 0.90 -0.61 118.95 125.72 3dm3 s ARG 80 Ca 0.15 -2.04 -0.17 0.00 -0.52 0.00 0.00 55.73 53.15 3dm3 s ARG 80 Cb -0.15 0.04 -0.03 0.00 0.52 0.00 0.00 34.95 35.33 3dm3 s ARG 80 CO 0.08 -0.58 0.44 -2.00 0.02 0.00 0.00 175.30 173.26 3dm3 s GLU 81 N -3.57 4.13 0.74 3.54 2.56 -1.26 -0.46 118.70 124.37 3dm3 s GLU 81 Ca 0.35 0.24 -0.11 0.00 0.00 0.00 0.00 54.97 55.45 3dm3 s GLU 81 Cb 0.03 -3.59 0.03 0.00 2.00 0.00 0.00 34.13 32.60 3dm3 s GLU 81 CO 0.23 -0.17 1.07 0.20 -0.56 0.00 0.00 175.26 176.03 3dm3 s GLY 82 N 1.28 1.66 0.00 -1.50 0.00 0.13 -4.87 107.32 104.02 3dm3 s GLY 82 Ca 0.20 0.06 0.15 0.00 0.00 0.00 0.00 44.72 45.13 3dm3 s GLY 82 CO 0.09 0.41 1.43 1.58 0.00 0.00 0.00 173.10 176.61 3dm3 n TYR 83 N -3.30 0.00 -0.49 1.90 4.11 -1.26 -1.90 117.16 116.23 3dm3 n TYR 83 Ca 0.08 0.00 0.06 0.00 -0.00 0.00 0.00 57.90 58.04 3dm3 n TYR 83 Cb 0.54 -0.39 0.33 0.00 -0.00 0.00 0.00 39.34 39.81 3dm3 n TYR 83 CO 0.00 0.00 0.00 0.98 -0.00 0.00 0.00 176.86 177.84 3dm3 n TYR 84 N -1.39 1.62 -2.76 -3.48 -0.00 -1.26 -4.90 117.16 104.98 3dm3 n TYR 84 Ca 0.05 -0.57 -0.12 0.00 -0.00 0.00 0.00 57.90 57.26 3dm3 n TYR 84 Cb 0.14 -0.39 0.02 0.00 -0.00 0.00 0.00 39.34 39.11 3dm3 n TYR 84 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.86 177.27 3dm3 n GLY 85 N 0.62 0.06 3.13 2.98 0.00 -0.80 -5.03 105.19 106.15 3dm3 n GLY 85 Ca 0.23 -0.27 -0.16 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.91 0.73 0.49 -0.02 0.00 -1.25 -4.95 107.32 99.39 3dm3 s GLY 86 Ca 0.20 -0.95 -0.24 0.00 0.00 0.00 0.00 44.72 43.73 3dm3 s GLY 86 CO 0.24 -1.00 1.36 -2.27 0.00 0.00 0.00 173.10 171.43 3dm3 s LEU 87 N -1.82 4.01 0.01 0.66 2.96 -1.26 0.22 118.68 123.46 3dm3 s LEU 87 Ca -0.04 2.76 -0.10 0.00 -0.22 0.00 0.00 54.13 56.53 3dm3 s LEU 87 Cb -0.09 -4.10 0.01 0.00 0.50 0.00 0.00 46.19 42.51 3dm3 s LEU 87 CO 0.01 -1.27 0.21 -0.70 -1.32 0.00 0.00 176.35 173.28 3dm3 s GLU 88 N -2.64 0.63 -0.08 1.98 2.12 0.39 -2.05 118.70 119.05 3dm3 s GLU 88 Ca 0.65 -0.44 0.01 0.00 0.36 0.00 0.00 54.97 55.55 3dm3 s GLU 88 Cb -0.40 0.27 0.02 0.00 0.26 0.00 0.00 34.13 34.27 3dm3 s GLU 88 CO 0.50 -0.17 -0.07 0.00 -0.54 0.00 0.00 175.26 174.97 3dm3 s THR 90 N 1.25 4.75 0.27 0.00 2.01 -0.12 -0.08 115.64 123.72 3dm3 s THR 90 Ca -0.05 -1.04 -0.30 0.00 0.31 0.00 0.00 61.69 60.61 3dm3 s THR 90 Cb -0.14 -4.58 -0.11 0.00 0.01 0.00 0.00 72.50 67.68 3dm3 s THR 90 CO -0.02 -1.26 1.60 0.00 -0.69 0.00 0.00 174.62 174.25 3dm3 s ALA 91 N 2.83 3.77 -0.15 7.40 0.00 -0.86 -2.11 121.76 132.65 3dm3 s ALA 91 Ca 0.18 1.55 0.14 0.00 0.00 0.00 0.00 51.96 53.83 3dm3 s ALA 91 Cb -0.19 -3.65 -0.24 0.00 0.00 0.00 0.00 23.12 19.05 3dm3 s ALA 91 CO 0.04 -0.95 0.25 0.09 0.00 0.00 0.00 175.76 175.18 3dm3 n ASN 92 N 2.53 0.55 -3.72 0.00 3.02 0.55 -4.80 115.26 113.39 3dm3 n ASN 92 Ca 0.09 0.13 -0.13 0.00 -0.03 0.00 0.00 54.58 54.65 3dm3 n ASN 92 Cb 0.37 0.45 -0.10 0.00 -0.61 0.00 0.00 39.78 39.89 3dm3 n ASN 92 CO 0.00 0.00 0.00 -0.47 -2.62 0.00 0.00 177.26 174.17 3dm3 s TYR 93 N -2.53 -0.50 -0.03 3.10 5.04 -0.62 -5.01 117.35 116.80 3dm3 s TYR 93 Ca -0.11 1.19 0.02 0.00 -2.44 0.00 0.00 57.07 55.73 3dm3 s TYR 93 Cb 0.07 0.18 0.01 0.00 0.35 0.00 0.00 41.96 42.57 3dm3 s TYR 93 CO 0.81 -0.25 -0.07 0.08 -1.34 0.00 0.00 175.55 174.78 3dm3 s VAL 94 N 0.38 0.64 -0.07 3.14 1.01 -1.26 -1.05 120.40 123.20 3dm3 s VAL 94 Ca -0.01 -0.26 0.02 0.00 0.00 0.00 0.00 61.98 61.72 3dm3 s VAL 94 Cb -0.04 -0.60 0.02 0.00 0.00 0.00 0.00 36.38 35.76 3dm3 s VAL 94 CO -0.01 0.22 -0.11 -1.61 0.00 0.00 0.00 175.10 173.59 3dm3 s GLU 95 N 0.39 1.61 -0.73 2.72 2.02 0.91 -4.97 118.70 120.64 3dm3 s GLU 95 Ca -0.06 -0.36 -0.22 0.00 0.02 0.00 0.00 54.97 54.35 3dm3 s GLU 95 Cb -0.10 -1.39 0.08 0.00 0.10 0.00 0.00 34.13 32.82 3dm3 s GLU 95 CO 0.00 -0.03 1.03 0.42 0.02 0.00 0.00 175.26 176.71 3dm3 s ILE 96 N 0.86 4.36 0.14 -1.63 1.01 -1.26 -0.28 121.20 124.40 3dm3 s ILE 96 Ca -0.11 -0.60 -0.14 0.00 0.00 0.00 0.00 60.65 59.80 3dm3 s ILE 96 Cb -0.15 -4.73 0.01 0.00 0.01 0.00 0.00 42.46 37.60 3dm3 s ILE 96 CO 0.01 -1.51 1.65 -0.07 0.00 0.00 0.00 174.94 175.03 3dm3 h LEU 97 N 11.30 0.68 -7.09 2.97 3.38 -1.22 -3.45 115.31 121.88 3dm3 h LEU 97 Ca -0.18 -0.22 -0.03 0.00 0.09 0.00 0.00 57.88 57.54 3dm3 h LEU 97 Cb 1.06 -0.18 -0.23 0.00 0.09 0.00 0.00 40.66 41.40 3dm3 h LEU 97 CO 1.18 0.72 -0.12 -0.75 0.09 0.00 0.00 178.44 179.56 3dm3 s LYS 98 N -5.35 0.57 0.49 1.13 2.20 -1.10 -5.00 119.74 112.69 3dm3 s LYS 98 Ca -0.13 1.07 -0.19 0.00 -0.36 0.00 0.00 55.97 56.36 3dm3 s LYS 98 Cb 0.11 0.12 -0.08 0.00 -1.51 0.00 0.00 37.83 36.46 3dm3 s LYS 98 CO 0.78 -0.16 1.00 0.15 -0.36 0.00 0.00 175.35 176.76 3dm3 s LYS 99 N 1.64 3.90 -0.27 4.03 3.01 -1.26 -0.24 119.74 130.55 3dm3 s LYS 99 Ca -0.09 1.15 -0.12 0.00 -1.01 0.00 0.00 55.97 55.90 3dm3 s LYS 99 Cb -0.07 -2.12 -0.05 0.00 -1.01 0.00 0.00 37.83 34.58 3dm3 s LYS 99 CO -0.17 -0.32 0.25 0.20 0.51 0.00 0.00 175.35 175.82 3dm3 s GLY 100 N -2.46 1.93 0.00 -3.33 0.00 -1.24 -4.79 107.32 97.43 3dm3 s GLY 100 Ca 0.63 -0.96 0.00 0.00 0.00 0.00 0.00 44.72 44.39 3dm3 s GLY 100 CO 0.23 0.73 0.48 -1.84 0.00 0.00 0.00 173.10 172.71