#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i n PRO 2 N 0.00 0.67 0.00 0.00 -0.04 -1.26 -4.97 135.00 129.41 1a2i n PRO 2 Ca 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 63.50 63.47 1a2i n PRO 2 Cb 0.00 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 31.96 1a2i n PRO 2 CO 0.00 0.00 0.00 0.36 -0.04 0.00 0.00 175.50 175.82 1a2i n LYS 3 N -1.05 0.00 -3.13 0.54 0.00 -1.26 -4.58 118.16 108.68 1a2i n LYS 3 Ca 0.17 0.00 -0.30 0.00 -0.00 0.00 0.00 58.31 58.17 1a2i n LYS 3 Cb 0.10 0.00 -0.04 0.00 -0.00 0.00 0.00 35.03 35.09 1a2i n LYS 3 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1a2i s ALA 4 N -1.00 3.46 1.08 0.58 0.00 -1.26 -5.08 121.76 119.53 1a2i s ALA 4 Ca 0.00 -0.28 -0.18 0.00 0.00 0.00 0.00 51.96 51.50 1a2i s ALA 4 Cb 0.00 -2.55 0.24 0.00 0.00 0.00 0.00 23.12 20.81 1a2i s ALA 4 CO 0.00 0.20 1.22 -1.25 0.00 0.00 0.00 175.76 175.93 1a2i s PRO 5 N -3.47 -0.26 1.28 0.00 0.04 -1.26 -5.05 135.00 126.29 1a2i s PRO 5 Ca 0.49 -0.24 -0.21 0.00 0.04 0.00 0.00 61.00 61.08 1a2i s PRO 5 Cb -0.11 -1.72 0.33 0.00 0.04 0.00 0.00 34.50 33.04 1a2i s PRO 5 CO 0.27 -3.05 0.89 0.00 0.04 0.00 0.00 177.00 175.16 1a2i n ALA 6 N -4.25 -4.23 -2.05 8.56 0.00 -1.26 -4.83 120.51 112.45 1a2i n ALA 6 Ca 0.14 -1.46 -0.20 0.00 0.00 0.00 0.00 53.44 51.92 1a2i n ALA 6 Cb 0.59 -0.12 0.02 0.00 0.00 0.00 0.00 19.45 19.95 1a2i n ALA 6 CO 0.00 0.00 0.00 0.16 0.00 0.00 0.00 177.50 177.66 1a2i s ASP 7 N -3.50 5.50 0.00 0.00 -4.77 -1.26 -4.50 116.67 108.14 1a2i s ASP 7 Ca 0.64 -0.13 0.00 0.00 -3.30 0.00 0.00 52.55 49.75 1a2i s ASP 7 Cb -0.09 -0.89 0.00 0.00 -1.09 0.00 0.00 42.92 40.85 1a2i s ASP 7 CO 0.52 -0.92 0.00 0.61 0.70 0.00 0.00 175.17 176.07 1a2i n GLY 8 N -2.10 0.38 3.55 2.12 0.00 -1.25 -4.97 105.19 102.91 1a2i n GLY 8 Ca 0.07 -0.97 -0.39 0.00 0.00 0.00 0.00 46.02 44.73 1a2i n GLY 8 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1a2i s LEU 9 N 0.00 3.24 0.01 0.99 1.98 -1.05 -4.88 118.68 118.96 1a2i s LEU 9 Ca 0.00 -0.14 0.00 0.00 -2.89 0.00 0.00 54.13 51.10 1a2i s LEU 9 Cb 0.00 -2.55 -0.04 0.00 0.66 0.00 0.00 46.19 44.27 1a2i s LEU 9 CO 0.00 -2.14 0.07 -0.75 -1.89 0.00 0.00 176.35 171.64 1a2i s LYS 10 N 6.40 3.00 -0.30 1.98 2.20 -1.26 0.23 119.74 132.00 1a2i s LYS 10 Ca 0.53 -0.53 0.02 0.00 -0.36 0.00 0.00 55.97 55.63 1a2i s LYS 10 Cb -0.10 -2.82 0.08 0.00 -1.51 0.00 0.00 37.83 33.49 1a2i s LYS 10 CO 0.15 0.63 0.02 0.00 -0.36 0.00 0.00 175.35 175.79 1a2i s MET 11 N -1.79 1.43 -1.02 4.03 0.23 0.48 -4.97 119.30 117.69 1a2i s MET 11 Ca 0.23 -1.41 -0.02 0.00 -1.03 0.00 0.00 55.69 53.47 1a2i s MET 11 Cb -0.12 -2.74 0.31 0.00 -1.53 0.00 0.00 34.83 30.75 1a2i s MET 11 CO 0.14 -0.82 1.56 -1.91 -2.03 0.00 0.00 175.02 171.96 1a2i n GLU 12 N 4.51 4.71 0.02 3.16 0.00 -1.26 -3.02 120.64 128.76 1a2i n GLU 12 Ca -0.04 -4.62 0.11 0.00 0.00 0.00 0.00 57.16 52.62 1a2i n GLU 12 Cb 0.43 -2.47 0.07 0.00 0.00 0.00 0.00 31.44 29.46 1a2i n GLU 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1a2i n ALA 13 N 0.69 3.50 -2.47 4.31 0.00 -1.26 -4.94 120.51 120.34 1a2i n ALA 13 Ca 0.35 -0.40 -0.24 0.00 0.00 0.00 0.00 53.44 53.15 1a2i n ALA 13 Cb 0.31 -1.00 -0.08 0.00 0.00 0.00 0.00 19.45 18.68 1a2i n ALA 13 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 1a2i s THR 14 N -3.14 0.53 -0.29 0.00 -4.23 -1.26 -5.00 115.64 102.25 1a2i s THR 14 Ca 0.06 -2.00 0.23 0.00 -1.18 0.00 0.00 61.69 58.80 1a2i s THR 14 Cb 0.15 -2.40 0.23 0.00 1.34 0.00 0.00 72.50 71.82 1a2i s THR 14 CO 0.78 0.00 1.70 1.17 -0.54 0.00 0.00 174.62 177.73 1a2i n LYS 15 N -0.83 0.17 -3.94 3.99 4.81 -1.26 -3.98 118.16 117.11 1a2i n LYS 15 Ca -0.04 0.56 -0.32 0.00 -0.87 0.00 0.00 58.31 57.64 1a2i n LYS 15 Cb 0.65 -1.94 -0.14 0.00 0.02 0.00 0.00 35.03 33.62 1a2i n LYS 15 CO 0.00 0.00 0.00 -0.65 1.17 0.00 0.00 177.40 177.92 1a2i s GLN 16 N -3.47 1.73 0.66 1.64 -1.52 -1.26 -5.10 119.66 112.33 1a2i s GLN 16 Ca 0.00 -2.04 -0.12 0.00 -1.95 0.00 0.00 55.36 51.25 1a2i s GLN 16 Cb 0.07 -3.33 -0.01 0.00 -0.22 0.00 0.00 33.01 29.53 1a2i s GLN 16 CO 0.28 -1.01 1.06 -1.25 -0.25 0.00 0.00 175.29 174.12 1a2i s PRO 17 N 0.68 3.09 0.00 2.91 0.04 -1.26 -4.83 135.00 135.63 1a2i s PRO 17 Ca 0.12 1.03 -0.02 0.00 0.04 0.00 0.00 61.00 62.16 1a2i s PRO 17 Cb -0.21 -2.01 -0.01 0.00 0.04 0.00 0.00 34.50 32.32 1a2i s PRO 17 CO -0.06 -0.98 0.03 0.08 0.04 0.00 0.00 177.00 176.11 1a2i s VAL 18 N -2.86 0.06 -0.26 -0.36 1.01 -1.17 -4.79 120.40 112.03 1a2i s VAL 18 Ca 0.60 -0.53 -0.03 0.00 0.00 0.00 0.00 61.98 62.01 1a2i s VAL 18 Cb -0.14 -0.23 0.02 0.00 0.00 0.00 0.00 36.38 36.02 1a2i s VAL 18 CO 0.49 -0.29 -0.02 -0.69 0.00 0.00 0.00 175.10 174.58 1a2i s VAL 19 N -0.90 3.20 0.30 2.92 1.01 -1.26 -0.38 120.40 125.28 1a2i s VAL 19 Ca -0.10 -0.90 0.07 0.00 0.00 0.00 0.00 61.98 61.05 1a2i s VAL 19 Cb -0.06 -2.62 -0.03 0.00 0.00 0.00 0.00 36.38 33.67 1a2i s VAL 19 CO -0.00 0.18 0.28 0.12 0.00 0.00 0.00 175.10 175.68 1a2i s PHE 20 N 1.38 3.05 0.00 5.22 5.36 0.14 -4.93 117.98 128.19 1a2i s PHE 20 Ca 0.01 -0.20 -0.02 0.00 -0.96 0.00 0.00 56.93 55.76 1a2i s PHE 20 Cb -0.17 -1.65 -0.01 0.00 -0.34 0.00 0.00 43.02 40.85 1a2i s PHE 20 CO -0.03 0.31 0.03 -0.80 -1.46 0.00 0.00 175.22 173.28 1a2i s ASN 21 N -3.96 0.08 -0.07 6.13 0.01 -1.26 -2.54 114.94 113.33 1a2i s ASN 21 Ca 0.38 -0.20 0.19 0.00 -0.71 0.00 0.00 52.86 52.53 1a2i s ASN 21 Cb -0.07 0.12 -0.25 0.00 0.41 0.00 0.00 41.25 41.46 1a2i s ASN 21 CO 0.27 -0.19 0.42 1.41 -1.51 0.00 0.00 177.10 177.49 1a2i n HIS 22 N 2.18 0.25 1.02 2.20 8.25 -1.26 -3.83 115.22 124.03 1a2i n HIS 22 Ca -0.19 0.08 0.10 0.00 -0.26 0.00 0.00 57.72 57.45 1a2i n HIS 22 Cb 0.57 -0.83 0.52 0.00 1.12 0.00 0.00 29.99 31.38 1a2i n HIS 22 CO 0.00 0.00 0.00 0.43 0.64 0.00 0.00 176.34 177.41 1a2i n SER 23 N -2.59 0.00 -0.09 0.41 7.64 -1.26 -2.50 113.62 115.23 1a2i n SER 23 Ca -0.16 -0.15 -0.10 0.00 1.01 0.00 0.00 58.87 59.47 1a2i n SER 23 Cb 0.85 -0.22 -0.12 0.00 -1.01 0.00 0.00 64.21 63.71 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -3.01 0.00 0.00 175.04 172.44 1a2i n THR 24 N -1.22 1.13 -1.32 0.44 -1.04 -1.26 -4.42 114.28 106.60 1a2i n THR 24 Ca 0.11 -0.62 -0.28 0.00 -2.04 0.00 0.00 64.05 61.21 1a2i n THR 24 Cb 0.14 -0.75 0.13 0.00 -1.82 0.00 0.00 70.33 68.03 1a2i n THR 24 CO 0.00 0.00 0.00 1.41 -0.64 0.00 0.00 175.07 175.84 1a2i n HIS 25 N -2.73 3.04 -0.11 -1.42 8.25 -1.04 -4.52 115.22 116.69 1a2i n HIS 25 Ca -0.29 -2.43 -0.12 0.00 -0.26 0.00 0.00 57.72 54.62 1a2i n HIS 25 Cb 0.99 -1.15 -0.03 0.00 1.12 0.00 0.00 29.99 30.92 1a2i n HIS 25 CO 0.00 0.00 0.00 0.87 0.64 0.00 0.00 176.34 177.85 1a2i h LYS 26 N 1.53 0.64 0.00 -0.41 1.57 -1.70 -2.12 116.57 116.08 1a2i h LYS 26 Ca 0.59 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 59.11 1a2i h LYS 26 Cb 1.76 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 34.04 1a2i h LYS 26 CO 1.30 0.83 0.00 -1.13 -0.57 0.00 0.00 179.45 179.88 1a2i n SER 27 N -4.42 0.55 -4.82 0.86 3.41 -1.26 -4.64 113.62 103.31 1a2i n SER 27 Ca -0.03 0.67 -0.37 0.00 -0.26 0.00 0.00 58.87 58.88 1a2i n SER 27 Cb 0.35 -0.77 -0.06 0.00 -0.26 0.00 0.00 64.21 63.47 1a2i n SER 27 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1a2i s VAL 28 N -3.33 4.68 0.31 -3.33 1.01 -0.80 -5.04 120.40 113.89 1a2i s VAL 28 Ca 0.03 1.18 -0.28 0.00 0.00 0.00 0.00 61.98 62.91 1a2i s VAL 28 Cb 0.08 -3.87 -0.09 0.00 0.00 0.00 0.00 36.38 32.50 1a2i s VAL 28 CO 0.31 0.36 1.07 -0.54 0.00 0.00 0.00 175.10 176.30 1a2i s LYS 29 N -1.62 4.51 0.39 2.72 1.02 -1.26 -4.92 119.74 120.58 1a2i s LYS 29 Ca 0.37 1.69 0.08 0.00 0.02 0.00 0.00 55.97 58.13 1a2i s LYS 29 Cb -0.18 -3.00 0.79 0.00 -0.52 0.00 0.00 37.83 34.93 1a2i s LYS 29 CO 0.20 0.13 1.95 0.00 -0.92 0.00 0.00 175.35 176.72 1a2i n GLY 31 N -1.05 -0.97 0.08 0.00 0.00 -1.26 -0.16 105.19 101.83 1a2i n GLY 31 Ca 0.00 -0.14 -0.11 0.00 0.00 0.00 0.00 46.02 45.78 1a2i n GLY 31 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1a2i h ASP 32 N 0.00 0.15 0.00 1.61 1.82 -1.14 -3.35 116.42 115.51 1a2i h ASP 32 Ca 0.00 -0.18 -0.12 0.00 -0.39 0.00 0.00 57.03 56.33 1a2i h ASP 32 Cb 0.12 -0.05 -0.02 0.00 0.68 0.00 0.00 39.33 40.06 1a2i h ASP 32 CO 0.00 1.15 -1.20 0.00 -1.61 0.00 0.00 179.24 177.58 1a2i n HIS 34 N -4.03 1.77 -1.36 0.00 8.25 0.78 -4.93 115.22 115.69 1a2i n HIS 34 Ca -0.20 -2.47 -0.39 0.00 -0.26 0.00 0.00 57.72 54.40 1a2i n HIS 34 Cb 0.51 -2.06 0.02 0.00 1.12 0.00 0.00 29.99 29.58 1a2i n HIS 34 CO 0.00 0.00 0.00 -2.39 0.64 0.00 0.00 176.34 174.59 1a2i n HIS 35 N 3.74 -1.71 -2.45 4.41 1.44 -1.26 -4.58 115.22 114.81 1a2i n HIS 35 Ca 0.61 0.48 -0.42 0.00 -2.01 0.00 0.00 57.72 56.38 1a2i n HIS 35 Cb 0.24 -1.83 -0.03 0.00 0.12 0.00 0.00 29.99 28.49 1a2i n HIS 35 CO 0.00 0.00 0.00 -1.25 -2.81 0.00 0.00 176.34 172.28 1a2i s PRO 36 N -1.49 4.41 -0.20 -1.40 0.04 -1.26 -4.87 135.00 130.22 1a2i s PRO 36 Ca 0.63 1.71 0.00 0.00 0.04 0.00 0.00 61.00 63.38 1a2i s PRO 36 Cb -0.50 -3.44 0.02 0.00 0.04 0.00 0.00 34.50 30.62 1a2i s PRO 36 CO 0.60 -0.32 -0.15 0.08 0.04 0.00 0.00 177.00 177.25 1a2i s VAL 37 N 1.53 2.36 0.00 -0.36 1.01 -0.80 -4.49 120.40 119.64 1a2i s VAL 37 Ca 0.57 -0.93 0.00 0.00 0.00 0.00 0.00 61.98 61.62 1a2i s VAL 37 Cb -0.27 -2.06 0.00 0.00 0.00 0.00 0.00 36.38 34.05 1a2i s VAL 37 CO 0.26 0.45 0.00 -3.20 0.00 0.00 0.00 175.10 172.61 1a2i n ASN 38 N 4.64 0.00 0.00 3.32 5.15 -1.26 -2.80 115.26 124.31 1a2i n ASN 38 Ca -0.20 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.78 1a2i n ASN 38 Cb 0.49 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.74 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1a2i n GLY 39 N -2.00 0.44 3.84 8.20 0.00 -1.26 -5.08 105.19 109.33 1a2i n GLY 39 Ca 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.74 1a2i n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s LYS 40 N -0.92 3.10 -0.14 1.61 -2.85 -1.12 -5.05 119.74 114.37 1a2i s LYS 40 Ca 0.00 -0.71 0.01 0.00 -1.00 0.00 0.00 55.97 54.27 1a2i s LYS 40 Cb 0.00 -2.79 0.02 0.00 -2.06 0.00 0.00 37.83 33.00 1a2i s LYS 40 CO 0.00 0.53 -0.14 -1.21 0.10 0.00 0.00 175.35 174.63 1a2i s GLU 41 N -2.90 2.24 0.06 1.78 8.01 -1.26 -1.91 118.70 124.72 1a2i s GLU 41 Ca 0.32 -0.54 -0.10 0.00 0.01 0.00 0.00 54.97 54.66 1a2i s GLU 41 Cb -0.11 -2.04 0.01 0.00 -4.31 0.00 0.00 34.13 27.68 1a2i s GLU 41 CO 0.25 -0.20 0.21 0.16 0.01 0.00 0.00 175.26 175.69 1a2i s ASP 42 N 1.40 0.03 -0.69 -0.19 1.47 -1.26 -5.11 116.67 112.32 1a2i s ASP 42 Ca 0.03 -0.43 -0.20 0.00 1.18 0.00 0.00 52.55 53.12 1a2i s ASP 42 Cb -0.13 0.32 0.10 0.00 -0.34 0.00 0.00 42.92 42.86 1a2i s ASP 42 CO -0.09 -0.63 0.91 -0.31 0.68 0.00 0.00 175.17 175.73 1a2i s TYR 43 N -3.02 2.89 0.35 2.11 2.02 -1.26 -4.94 117.35 115.50 1a2i s TYR 43 Ca -0.02 -0.88 0.04 0.00 -0.37 0.00 0.00 57.07 55.84 1a2i s TYR 43 Cb 0.01 -4.19 -0.05 0.00 -0.40 0.00 0.00 41.96 37.33 1a2i s TYR 43 CO -0.06 -1.49 0.07 1.03 -1.57 0.00 0.00 175.55 173.53 1a2i s ARG 44 N 3.27 1.75 0.06 -0.62 0.52 -1.26 -5.13 118.95 117.53 1a2i s ARG 44 Ca 0.21 -2.00 -0.25 0.00 -0.52 0.00 0.00 55.73 53.17 1a2i s ARG 44 Cb -0.17 -0.84 -0.06 0.00 0.52 0.00 0.00 34.95 34.41 1a2i s ARG 44 CO 0.05 -0.27 0.75 0.15 0.02 0.00 0.00 175.30 176.00 1a2i s LYS 45 N -3.85 4.49 0.12 3.54 3.01 -1.26 -4.96 119.74 120.82 1a2i s LYS 45 Ca 0.32 1.05 -0.21 0.00 -1.01 0.00 0.00 55.97 56.12 1a2i s LYS 45 Cb 0.07 -3.34 -0.06 0.00 -1.01 0.00 0.00 37.83 33.48 1a2i s LYS 45 CO 0.15 0.35 1.72 0.00 0.51 0.00 0.00 175.35 178.07 1a2i n GLY 47 N -1.17 3.05 3.74 0.00 0.00 -1.26 -2.79 105.19 106.76 1a2i n GLY 47 Ca -0.04 -1.15 -0.37 0.00 0.00 0.00 0.00 46.02 44.45 1a2i n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s THR 48 N 1.41 5.19 -0.50 2.61 2.01 -0.93 -4.91 115.64 120.52 1a2i s THR 48 Ca 0.62 0.83 -0.29 0.00 0.31 0.00 0.00 61.69 63.15 1a2i s THR 48 Cb 0.27 -3.75 -0.10 0.00 0.01 0.00 0.00 72.50 68.93 1a2i s THR 48 CO -0.01 0.39 2.39 0.00 -0.69 0.00 0.00 174.62 176.70 1a2i n ALA 49 N 3.32 0.92 0.00 7.40 0.00 -1.26 0.90 120.51 131.79 1a2i n ALA 49 Ca -0.10 -0.57 0.00 0.00 0.00 0.00 0.00 53.44 52.78 1a2i n ALA 49 Cb 0.52 -2.90 0.00 0.00 0.00 0.00 0.00 19.45 17.07 1a2i n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a2i n GLY 50 N 6.15 1.36 0.00 0.00 0.00 -1.26 -5.02 105.19 106.42 1a2i n GLY 50 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.43 1a2i n GLY 50 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i n HIS 52 N 0.00 3.55 -3.58 0.00 8.25 -1.12 -4.80 115.22 117.52 1a2i n HIS 52 Ca 0.00 -3.35 -0.27 0.00 -0.26 0.00 0.00 57.72 53.84 1a2i n HIS 52 Cb 0.00 -1.30 -0.11 0.00 1.12 0.00 0.00 29.99 29.70 1a2i n HIS 52 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1a2i n ASP 53 N 1.80 0.90 -0.04 0.41 2.03 -1.25 -4.48 116.55 115.92 1a2i n ASP 53 Ca 0.25 -2.71 -0.03 0.00 0.52 0.00 0.00 54.79 52.83 1a2i n ASP 53 Cb 0.36 -0.63 -0.09 0.00 -0.72 0.00 0.00 41.12 40.04 1a2i n ASP 53 CO 0.00 0.00 0.00 -1.54 -1.92 0.00 0.00 177.20 173.74 1a2i n SER 54 N 2.46 2.16 -3.64 1.67 3.41 -1.23 -4.91 113.62 113.54 1a2i n SER 54 Ca 0.26 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.63 1a2i n SER 54 Cb 0.43 0.99 -0.04 0.00 -0.26 0.00 0.00 64.21 65.33 1a2i n SER 54 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 1a2i n MET 55 N -2.30 -1.78 -0.07 4.33 2.81 -1.26 -4.71 117.12 114.14 1a2i n MET 55 Ca -0.14 0.10 -0.11 0.00 -1.81 0.00 0.00 57.70 55.73 1a2i n MET 55 Cb 0.73 -4.65 -0.06 0.00 -0.71 0.00 0.00 33.22 28.53 1a2i n MET 55 CO 0.00 0.00 0.00 -3.47 1.51 0.00 0.00 175.97 174.01 1a2i n ASP 56 N -2.05 2.53 0.00 7.83 -0.08 -1.26 -4.99 116.55 118.54 1a2i n ASP 56 Ca 0.06 -0.02 0.00 0.00 -1.51 0.00 0.00 54.79 53.32 1a2i n ASP 56 Cb 0.47 -0.27 0.00 0.00 2.34 0.00 0.00 41.12 43.67 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 1a2i n LYS 57 N -3.06 0.00 -0.95 -0.67 0.00 -1.26 -4.56 118.16 107.66 1a2i n LYS 57 Ca -0.26 0.00 -0.30 0.00 0.00 0.00 0.00 58.31 57.75 1a2i n LYS 57 Cb 0.75 0.00 -0.03 0.00 0.00 0.00 0.00 35.03 35.75 1a2i n LYS 57 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 1a2i n LYS 58 N 0.00 2.10 -2.67 1.64 4.76 -1.26 -3.64 118.16 119.09 1a2i n LYS 58 Ca 0.00 -1.68 -0.04 0.00 -2.87 0.00 0.00 58.31 53.71 1a2i n LYS 58 Cb 0.00 -2.65 0.06 0.00 -1.84 0.00 0.00 35.03 30.60 1a2i n LYS 58 CO 0.00 0.00 0.00 -0.40 -1.37 0.00 0.00 177.40 175.63 1a2i n ASP 59 N 5.14 -1.35 -4.50 4.39 5.75 -1.26 -5.09 116.55 119.63 1a2i n ASP 59 Ca 0.49 -1.98 -0.37 0.00 -0.01 0.00 0.00 54.79 52.91 1a2i n ASP 59 Cb 0.23 1.14 -0.17 0.00 -1.03 0.00 0.00 41.12 41.29 1a2i n ASP 59 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 1a2i n LYS 60 N -0.08 0.01 -3.99 0.11 4.76 -1.24 -4.51 118.16 113.23 1a2i n LYS 60 Ca -0.14 -0.00 -0.10 0.00 -2.87 0.00 0.00 58.31 55.20 1a2i n LYS 60 Cb 0.71 -1.41 -0.04 0.00 -1.84 0.00 0.00 35.03 32.45 1a2i n LYS 60 CO 0.00 0.00 0.00 -1.54 -1.37 0.00 0.00 177.40 174.49 1a2i s SER 61 N 7.21 0.14 0.16 4.39 1.04 -1.26 -4.98 113.70 120.40 1a2i s SER 61 Ca 1.35 -1.07 -0.17 0.00 0.48 0.00 0.00 55.95 56.55 1a2i s SER 61 Cb -1.17 0.64 0.07 0.00 0.10 0.00 0.00 66.02 65.67 1a2i s SER 61 CO 0.50 -1.25 1.70 0.00 0.98 0.00 0.00 173.24 175.17 1a2i h ALA 62 N 2.18 0.32 0.00 5.32 0.00 -1.97 0.46 119.26 125.57 1a2i h ALA 62 Ca -0.27 0.10 0.00 0.00 0.00 0.00 0.00 54.91 54.74 1a2i h ALA 62 Cb 1.25 0.17 0.00 0.00 0.00 0.00 0.00 17.79 19.20 1a2i h ALA 62 CO 0.36 -0.40 0.00 0.87 0.00 0.00 0.00 179.25 180.08 1a2i h LYS 63 N 0.10 0.00 -5.54 0.00 1.79 -1.91 -3.39 116.57 107.61 1a2i h LYS 63 Ca 0.17 0.00 -0.19 0.00 -2.18 0.00 0.00 60.65 58.45 1a2i h LYS 63 Cb 0.23 0.00 -0.03 0.00 -1.58 0.00 0.00 32.23 30.85 1a2i h LYS 63 CO -0.28 0.00 0.49 0.20 -1.08 0.00 0.00 179.45 178.78 1a2i s GLY 64 N -4.15 -0.22 0.37 3.86 0.00 0.16 -3.46 107.32 103.87 1a2i s GLY 64 Ca -0.02 -1.33 0.14 0.00 0.00 0.00 0.00 44.72 43.50 1a2i s GLY 64 CO 0.47 3.78 1.81 -1.82 0.00 0.00 0.00 173.10 177.35 1a2i h TYR 65 N 11.62 0.75 -0.00 1.90 3.20 -1.78 1.33 116.97 133.98 1a2i h TYR 65 Ca 0.07 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.97 1a2i h TYR 65 Cb 1.00 -0.23 0.00 0.00 1.54 0.00 0.00 36.73 39.04 1a2i h TYR 65 CO 1.19 0.17 -0.01 0.98 -1.64 0.00 0.00 178.16 178.85 1a2i n TYR 66 N -4.61 0.00 0.16 -3.82 4.19 -1.26 -2.78 117.16 109.03 1a2i n TYR 66 Ca 0.22 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.54 1a2i n TYR 66 Cb 0.68 -0.14 -0.15 0.00 0.49 0.00 0.00 39.34 40.22 1a2i n TYR 66 CO 0.00 0.00 0.00 1.58 0.91 0.00 0.00 176.86 179.35 1a2i n HIS 67 N -1.09 0.04 0.02 2.98 -0.00 0.45 -3.85 115.22 113.76 1a2i n HIS 67 Ca 0.19 0.01 0.11 0.00 0.46 0.00 0.00 57.72 58.49 1a2i n HIS 67 Cb 0.19 -0.44 0.28 0.00 -0.12 0.00 0.00 29.99 29.90 1a2i n HIS 67 CO 0.00 0.00 0.00 1.33 0.46 0.00 0.00 176.34 178.13 1a2i n VAL 68 N -2.15 0.80 0.01 3.57 0.24 -0.60 -2.20 118.33 118.01 1a2i n VAL 68 Ca -0.03 -0.84 0.00 0.00 -2.04 0.00 0.00 64.34 61.44 1a2i n VAL 68 Cb 0.53 0.50 -0.00 0.00 -1.47 0.00 0.00 33.84 33.40 1a2i n VAL 68 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 1a2i n MET 69 N 1.39 6.00 0.10 7.34 2.81 -1.22 -3.76 117.12 129.77 1a2i n MET 69 Ca 0.21 -0.06 0.00 0.00 -1.81 0.00 0.00 57.70 56.04 1a2i n MET 69 Cb 0.55 -0.57 0.00 0.00 -0.71 0.00 0.00 33.22 32.49 1a2i n MET 69 CO 0.00 0.00 0.00 0.72 1.51 0.00 0.00 175.97 178.20 1a2i n HIS 70 N -0.89 -1.64 -1.29 2.03 8.25 -1.25 -3.05 115.22 117.39 1a2i n HIS 70 Ca 0.00 0.29 -0.44 0.00 -0.26 0.00 0.00 57.72 57.31 1a2i n HIS 70 Cb 0.00 0.48 -0.03 0.00 1.12 0.00 0.00 29.99 31.57 1a2i n HIS 70 CO 0.00 0.00 0.00 -3.47 0.64 0.00 0.00 176.34 173.51 1a2i n ASP 71 N -3.24 -1.26 -0.08 0.41 -0.08 -0.93 -3.90 116.55 107.47 1a2i n ASP 71 Ca 0.00 1.02 -0.09 0.00 -1.51 0.00 0.00 54.79 54.21 1a2i n ASP 71 Cb 0.00 -0.87 -0.10 0.00 2.34 0.00 0.00 41.12 42.48 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 0.12 0.00 0.00 177.20 177.61 1a2i n LYS 72 N 0.95 1.17 -0.87 -0.67 5.02 -1.26 -4.41 118.16 118.09 1a2i n LYS 72 Ca 0.16 0.04 -0.33 0.00 -2.02 0.00 0.00 58.31 56.16 1a2i n LYS 72 Cb 0.24 -1.37 -0.05 0.00 -0.02 0.00 0.00 35.03 33.84 1a2i n LYS 72 CO 0.00 0.00 0.00 -1.71 -0.52 0.00 0.00 177.40 175.17 1a2i n ASN 73 N -2.74 2.95 -4.19 4.39 2.85 -1.26 -4.79 115.26 112.47 1a2i n ASN 73 Ca -0.27 -2.50 -0.18 0.00 -0.11 0.00 0.00 54.58 51.52 1a2i n ASN 73 Cb 0.92 -1.00 -0.12 0.00 1.24 0.00 0.00 39.78 40.82 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 -2.11 0.00 0.00 177.26 175.57 1a2i s THR 74 N 4.67 1.15 0.43 -0.44 -4.23 -1.26 -5.02 115.64 110.94 1a2i s THR 74 Ca 0.48 -1.47 0.24 0.00 -1.18 0.00 0.00 61.69 59.76 1a2i s THR 74 Cb 0.12 -1.24 0.26 0.00 1.34 0.00 0.00 72.50 72.98 1a2i s THR 74 CO 0.08 -0.33 2.05 0.50 -0.54 0.00 0.00 174.62 176.39 1a2i h LYS 75 N 3.97 0.00 -6.38 3.99 3.64 -2.00 -3.43 116.57 116.37 1a2i h LYS 75 Ca -0.40 0.00 -0.61 0.00 -1.27 0.00 0.00 60.65 58.37 1a2i h LYS 75 Cb 1.19 0.00 -0.13 0.00 -0.41 0.00 0.00 32.23 32.88 1a2i h LYS 75 CO 0.45 0.14 -0.71 -0.06 -2.27 0.00 0.00 179.45 177.00 1a2i s PHE 76 N -4.33 2.63 0.09 1.91 0.08 -1.26 -5.08 117.98 112.01 1a2i s PHE 76 Ca -0.03 -0.23 -0.31 0.00 0.12 0.00 0.00 56.93 56.48 1a2i s PHE 76 Cb 0.14 -1.25 -0.09 0.00 -0.57 0.00 0.00 43.02 41.25 1a2i s PHE 76 CO 0.62 0.55 1.64 0.15 -0.10 0.00 0.00 175.22 178.07 1a2i s LYS 77 N -3.05 4.20 0.18 0.44 -0.14 -1.26 -4.99 119.74 115.12 1a2i s LYS 77 Ca 0.27 2.34 0.02 0.00 -1.36 0.00 0.00 55.97 57.24 1a2i s LYS 77 Cb -0.08 -3.50 -0.04 0.00 -1.68 0.00 0.00 37.83 32.53 1a2i s LYS 77 CO 0.16 -0.71 0.34 -1.54 -0.76 0.00 0.00 175.35 172.84 1a2i s SER 78 N 2.13 6.35 0.05 2.83 1.04 -1.26 -4.84 113.70 120.00 1a2i s SER 78 Ca 0.73 0.24 -0.11 0.00 0.48 0.00 0.00 55.95 57.29 1a2i s SER 78 Cb -0.41 -1.94 -0.03 0.00 0.10 0.00 0.00 66.02 63.74 1a2i s SER 78 CO 0.32 -0.01 1.18 0.00 0.98 0.00 0.00 173.24 175.72 1a2i h VAL 80 N -0.06 1.23 0.09 0.00 2.07 -1.74 0.29 116.25 118.13 1a2i h VAL 80 Ca 0.04 -0.80 0.02 0.00 0.82 0.00 0.00 66.70 66.78 1a2i h VAL 80 Cb 0.16 0.55 -0.05 0.00 -1.52 0.00 0.00 31.29 30.43 1a2i h VAL 80 CO -0.26 0.31 -0.53 1.23 0.02 0.00 0.00 177.57 178.34 1a2i h GLY 81 N 1.02 -1.13 0.94 2.17 0.00 -0.81 1.70 103.07 106.97 1a2i h GLY 81 Ca 0.20 0.64 -0.03 0.00 0.00 0.00 0.00 47.33 48.15 1a2i h GLY 81 CO -0.01 -0.26 0.14 0.00 0.00 0.00 0.00 176.54 176.41 1a2i h HIS 83 N 0.48 0.53 -0.78 0.00 3.86 -0.27 0.43 115.15 119.40 1a2i h HIS 83 Ca 0.13 0.03 0.10 0.00 -1.16 0.00 0.00 60.37 59.47 1a2i h HIS 83 Cb 0.22 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.51 1a2i h HIS 83 CO 0.00 0.13 0.51 0.28 0.86 0.00 0.00 177.93 179.71 1a2i h VAL 84 N 0.49 0.94 0.01 2.45 2.07 0.30 1.68 116.25 124.19 1a2i h VAL 84 Ca 0.37 -0.24 -0.21 0.00 0.82 0.00 0.00 66.70 67.44 1a2i h VAL 84 Cb 0.48 0.17 -0.00 0.00 -1.52 0.00 0.00 31.29 30.42 1a2i h VAL 84 CO -0.34 0.13 -0.91 -0.33 0.02 0.00 0.00 177.57 176.14 1a2i h GLU 85 N 0.70 0.29 0.12 1.57 4.39 -0.03 -0.12 114.58 121.49 1a2i h GLU 85 Ca 0.36 -0.32 -0.01 0.00 0.34 0.00 0.00 59.36 59.74 1a2i h GLU 85 Cb 0.46 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.20 1a2i h GLU 85 CO -0.14 1.02 -0.06 0.28 -1.16 0.00 0.00 179.01 178.96 1a2i h VAL 86 N 0.16 0.91 0.00 3.13 2.07 0.18 -3.15 116.25 119.55 1a2i h VAL 86 Ca -0.06 -1.29 -0.00 0.00 0.82 0.00 0.00 66.70 66.16 1a2i h VAL 86 Cb 1.55 1.58 -0.00 0.00 -1.52 0.00 0.00 31.29 32.89 1a2i h VAL 86 CO 0.15 0.25 -0.02 0.00 0.02 0.00 0.00 177.57 177.97 1a2i h ALA 87 N -0.31 1.05 0.00 1.67 0.00 0.23 -3.46 119.26 118.44 1a2i h ALA 87 Ca -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.88 1a2i h ALA 87 Cb 0.54 -0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1a2i h ALA 87 CO 0.03 0.02 0.00 0.41 0.00 0.00 0.00 179.25 179.71 1a2i n GLY 88 N -0.60 1.99 3.05 0.00 0.00 -0.06 -1.40 105.19 108.17 1a2i n GLY 88 Ca -0.01 0.04 -0.43 0.00 0.00 0.00 0.00 46.02 45.62 1a2i n GLY 88 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i n ALA 89 N 5.85 4.91 -3.27 4.61 0.00 -1.26 -4.76 120.51 126.58 1a2i n ALA 89 Ca 0.00 -4.33 -0.10 0.00 0.00 0.00 0.00 53.44 49.02 1a2i n ALA 89 Cb 0.00 -2.96 -0.05 0.00 0.00 0.00 0.00 19.45 16.44 1a2i n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1a2i s ASP 90 N 1.30 -0.02 0.26 0.00 -1.08 -0.50 -5.02 116.67 111.61 1a2i s ASP 90 Ca 0.40 -1.34 -0.10 0.00 -0.52 0.00 0.00 52.55 50.98 1a2i s ASP 90 Cb 0.05 1.15 0.38 0.00 -1.46 0.00 0.00 42.92 43.04 1a2i s ASP 90 CO 0.01 -0.21 1.58 0.00 0.52 0.00 0.00 175.17 177.07 1a2i h ALA 91 N 6.86 0.55 -0.47 3.66 0.00 -1.85 1.49 119.26 129.50 1a2i h ALA 91 Ca 0.06 0.34 0.05 0.00 0.00 0.00 0.00 54.91 55.36 1a2i h ALA 91 Cb 1.10 0.70 -0.07 0.00 0.00 0.00 0.00 17.79 19.53 1a2i h ALA 91 CO 0.15 -0.41 -0.41 0.00 0.00 0.00 0.00 179.25 178.58 1a2i h ALA 92 N 1.85 -0.54 -0.15 0.00 0.00 -1.95 1.72 119.26 120.19 1a2i h ALA 92 Ca 0.42 0.04 -0.06 0.00 0.00 0.00 0.00 54.91 55.31 1a2i h ALA 92 Cb 0.65 1.12 -0.01 0.00 0.00 0.00 0.00 17.79 19.55 1a2i h ALA 92 CO -0.92 -0.78 -0.17 0.87 0.00 0.00 0.00 179.25 178.25 1a2i h LYS 93 N -0.17 0.25 0.00 0.00 1.79 -1.04 0.79 116.57 118.20 1a2i h LYS 93 Ca 0.08 -0.07 0.00 0.00 -2.18 0.00 0.00 60.65 58.48 1a2i h LYS 93 Cb 0.37 -0.03 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 1a2i h LYS 93 CO -0.53 0.43 0.00 1.17 -1.08 0.00 0.00 179.45 179.44 1a2i n LYS 94 N -4.23 0.61 0.00 3.15 4.81 0.48 0.24 118.16 123.22 1a2i n LYS 94 Ca -0.01 0.02 0.01 0.00 -0.87 0.00 0.00 58.31 57.46 1a2i n LYS 94 Cb 0.30 -1.50 0.00 0.00 0.02 0.00 0.00 35.03 33.85 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1a2i n LYS 95 N -1.07 2.25 0.00 1.64 4.81 0.54 -2.91 118.16 123.42 1a2i n LYS 95 Ca 0.15 -0.34 0.00 0.00 -0.87 0.00 0.00 58.31 57.26 1a2i n LYS 95 Cb 0.10 -0.83 0.00 0.00 0.02 0.00 0.00 35.03 34.32 1a2i n LYS 95 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 1a2i n ASP 96 N -0.38 3.83 0.00 3.14 9.92 -0.45 -3.55 116.55 129.05 1a2i n ASP 96 Ca 0.00 0.00 -0.09 0.00 -0.53 0.00 0.00 54.79 54.17 1a2i n ASP 96 Cb 0.02 0.00 -0.14 0.00 -0.64 0.00 0.00 41.12 40.37 1a2i n ASP 96 CO 0.00 0.00 0.00 -0.07 0.13 0.00 0.00 177.20 177.26 1a2i h LEU 97 N 0.00 0.04 -2.36 0.64 3.38 0.28 -0.64 115.31 116.66 1a2i h LEU 97 Ca 0.00 -0.08 0.00 0.00 0.09 0.00 0.00 57.88 57.89 1a2i h LEU 97 Cb 0.97 -0.01 0.00 0.00 0.09 0.00 0.00 40.66 41.70 1a2i h LEU 97 CO 0.00 1.07 -0.09 0.35 0.09 0.00 0.00 178.44 179.86 1a2i n THR 98 N -3.15 0.82 -1.76 0.22 -2.24 -1.08 -4.70 114.28 102.39 1a2i n THR 98 Ca -0.14 -0.91 -0.35 0.00 -2.27 0.00 0.00 64.05 60.38 1a2i n THR 98 Cb 1.03 0.43 0.06 0.00 -2.10 0.00 0.00 70.33 69.75 1a2i n THR 98 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1a2i s GLY 99 N -1.24 2.45 -0.17 3.38 0.00 -1.15 -4.72 107.32 105.88 1a2i s GLY 99 Ca 0.08 0.84 -0.14 0.00 0.00 0.00 0.00 44.72 45.50 1a2i s GLY 99 CO 0.01 1.23 -0.06 0.00 0.00 0.00 0.00 173.10 174.28 1a2i s LYS 101 N -2.31 1.75 -0.65 0.00 2.20 -1.26 -4.61 119.74 114.85 1a2i s LYS 101 Ca -0.21 -0.76 -0.01 0.00 -0.36 0.00 0.00 55.97 54.63 1a2i s LYS 101 Cb 0.04 -1.68 0.00 0.00 -1.51 0.00 0.00 37.83 34.68 1a2i s LYS 101 CO 0.36 0.45 0.55 1.63 -0.36 0.00 0.00 175.35 177.98 1a2i n LYS 102 N 2.58 -3.67 -2.68 4.03 5.02 -1.19 -5.00 118.16 117.24 1a2i n LYS 102 Ca -0.15 0.44 -0.08 0.00 -2.02 0.00 0.00 58.31 56.50 1a2i n LYS 102 Cb 0.53 -4.28 -0.02 0.00 -0.02 0.00 0.00 35.03 31.24 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 -0.52 0.00 0.00 177.40 175.75 1a2i n SER 103 N -1.80 2.27 0.11 4.39 3.41 0.35 -4.80 113.62 117.55 1a2i n SER 103 Ca -0.11 -1.57 -0.03 0.00 -0.26 0.00 0.00 58.87 56.89 1a2i n SER 103 Cb 0.57 0.10 0.07 0.00 -0.26 0.00 0.00 64.21 64.70 1a2i n SER 103 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1a2i h LYS 104 N 0.00 0.02 0.00 4.33 1.79 -1.37 -3.35 116.57 117.98 1a2i h LYS 104 Ca -0.11 -0.02 0.00 0.00 -2.18 0.00 0.00 60.65 58.35 1a2i h LYS 104 Cb 0.33 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 1a2i h LYS 104 CO 0.18 0.76 -0.10 0.00 -1.08 0.00 0.00 179.45 179.20 1a2i s HIS 106 N -1.42 3.61 -0.43 0.00 3.76 -1.26 -4.48 115.29 115.07 1a2i s HIS 106 Ca -0.03 0.67 0.03 0.00 -0.15 0.00 0.00 55.06 55.58 1a2i s HIS 106 Cb 0.00 -2.06 0.03 0.00 1.11 0.00 0.00 32.58 31.66 1a2i s HIS 106 CO 0.04 0.63 0.61 0.39 -0.85 0.00 0.00 174.74 175.56