#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 -0.37 -3.09 0.00 -0.04 -1.26 -5.07 135.00 125.18 1a2i n PRO 2 Ca 0.00 0.00 -0.20 0.00 -0.04 0.00 0.00 63.50 63.26 1a2i n PRO 2 Cb 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 33.50 33.47 1a2i n PRO 2 CO 0.00 0.00 0.00 0.15 -0.04 0.00 0.00 175.50 175.61 1a2i s LYS 3 N -2.73 2.93 0.58 0.54 1.02 -1.26 -5.07 119.74 115.76 1a2i s LYS 3 Ca 0.00 -0.87 -0.19 0.00 0.02 0.00 0.00 55.97 54.93 1a2i s LYS 3 Cb 0.00 -2.67 -0.04 0.00 -0.52 0.00 0.00 37.83 34.60 1a2i s LYS 3 CO 0.00 -0.25 1.22 0.00 -0.92 0.00 0.00 175.35 175.41 1a2i s ALA 4 N -2.43 2.59 0.80 5.17 0.00 -1.26 -5.00 121.76 121.63 1a2i s ALA 4 Ca 0.50 1.04 -0.12 0.00 0.00 0.00 0.00 51.96 53.39 1a2i s ALA 4 Cb -0.10 -3.46 0.07 0.00 0.00 0.00 0.00 23.12 19.63 1a2i s ALA 4 CO 0.35 -1.17 1.10 -1.25 0.00 0.00 0.00 175.76 174.79 1a2i s PRO 5 N -3.26 2.03 1.00 0.00 0.04 -1.26 -5.01 135.00 128.55 1a2i s PRO 5 Ca 0.76 0.61 -0.13 0.00 0.04 0.00 0.00 61.00 62.28 1a2i s PRO 5 Cb -0.31 -1.91 0.10 0.00 0.04 0.00 0.00 34.50 32.41 1a2i s PRO 5 CO 0.35 -1.65 0.53 0.00 0.04 0.00 0.00 177.00 176.26 1a2i n ALA 6 N -3.45 -2.63 -1.95 8.56 0.00 -1.26 -4.77 120.51 115.01 1a2i n ALA 6 Ca 0.07 -0.81 -0.29 0.00 0.00 0.00 0.00 53.44 52.41 1a2i n ALA 6 Cb 0.56 -1.84 0.04 0.00 0.00 0.00 0.00 19.45 18.22 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 -2.14 5.55 0.00 0.00 1.47 -1.26 -4.31 116.67 115.99 1a2i s ASP 7 Ca 0.60 1.02 0.00 0.00 1.18 0.00 0.00 52.55 55.35 1a2i s ASP 7 Cb -0.20 -1.90 0.00 0.00 -0.34 0.00 0.00 42.92 40.48 1a2i s ASP 7 CO 0.65 -1.22 0.00 0.61 0.68 0.00 0.00 175.17 175.90 1a2i n GLY 8 N -2.85 0.79 3.56 2.12 0.00 -1.25 -4.98 105.19 102.57 1a2i n GLY 8 Ca 0.06 -0.63 -0.35 0.00 0.00 0.00 0.00 46.02 45.09 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 3.32 0.13 0.99 1.98 -1.22 -4.91 118.68 118.97 1a2i s LEU 9 Ca 0.00 -0.87 -0.11 0.00 -2.89 0.00 0.00 54.13 50.26 1a2i s LEU 9 Cb 0.00 -2.56 -0.06 0.00 0.66 0.00 0.00 46.19 44.23 1a2i s LEU 9 CO 0.00 -2.09 0.47 -0.75 -1.89 0.00 0.00 176.35 172.09 1a2i s LYS 10 N 6.03 3.83 -0.27 1.98 2.20 -1.26 -2.00 119.74 130.25 1a2i s LYS 10 Ca 0.56 0.28 -0.01 0.00 -0.36 0.00 0.00 55.97 56.44 1a2i s LYS 10 Cb -0.05 -2.91 0.08 0.00 -1.51 0.00 0.00 37.83 33.45 1a2i s LYS 10 CO -0.01 0.49 0.06 0.00 -0.36 0.00 0.00 175.35 175.53 1a2i s MET 11 N -2.11 0.78 -0.97 4.03 0.23 0.64 -4.97 119.30 116.93 1a2i s MET 11 Ca 0.37 -0.87 -0.01 0.00 -1.03 0.00 0.00 55.69 54.16 1a2i s MET 11 Cb -0.14 -2.08 0.31 0.00 -1.53 0.00 0.00 34.83 31.40 1a2i s MET 11 CO 0.19 -0.84 1.50 -1.91 -2.03 0.00 0.00 175.02 171.93 1a2i n GLU 12 N 4.89 4.56 0.09 3.16 0.00 -1.26 -2.73 120.64 129.34 1a2i n GLU 12 Ca -0.05 -4.65 0.12 0.00 0.00 0.00 0.00 57.16 52.59 1a2i n GLU 12 Cb 0.44 -2.44 0.22 0.00 0.00 0.00 0.00 31.44 29.66 1a2i n GLU 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.13 177.13 1a2i h ALA 13 N 4.58 0.72 -1.24 4.31 0.00 -1.96 -3.47 119.26 122.20 1a2i h ALA 13 Ca 0.33 0.00 -0.61 0.00 0.00 0.00 0.00 54.91 54.63 1a2i h ALA 13 Cb 0.49 0.00 -0.13 0.00 0.00 0.00 0.00 17.79 18.15 1a2i h ALA 13 CO 1.18 0.00 -0.49 0.95 0.00 0.00 0.00 179.25 180.88 1a2i s THR 14 N -3.16 0.61 -0.80 0.00 -4.23 -1.26 -5.00 115.64 101.80 1a2i s THR 14 Ca 0.07 -2.00 0.11 0.00 -1.18 0.00 0.00 61.69 58.69 1a2i s THR 14 Cb 0.12 -2.21 0.11 0.00 1.34 0.00 0.00 72.50 71.87 1a2i s THR 14 CO 0.69 0.00 1.35 1.17 -0.54 0.00 0.00 174.62 177.29 1a2i n LYS 15 N -1.05 0.05 -3.96 3.99 4.81 -1.26 -4.07 118.16 116.67 1a2i n LYS 15 Ca -0.10 0.43 -0.31 0.00 -0.87 0.00 0.00 58.31 57.47 1a2i n LYS 15 Cb 0.65 -1.63 -0.15 0.00 0.02 0.00 0.00 35.03 33.92 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 -3.14 1.41 0.74 1.64 -1.52 -1.26 -5.11 119.66 112.42 1a2i s GLN 16 Ca 0.02 -1.60 -0.11 0.00 -1.95 0.00 0.00 55.36 51.72 1a2i s GLN 16 Cb 0.05 -2.89 0.03 0.00 -0.22 0.00 0.00 33.01 29.98 1a2i s GLN 16 CO 0.17 -0.89 1.07 -1.25 -0.25 0.00 0.00 175.29 174.15 1a2i s PRO 17 N 1.10 2.60 0.02 2.91 0.04 -1.26 -4.78 135.00 135.64 1a2i s PRO 17 Ca 0.07 0.83 -0.07 0.00 0.04 0.00 0.00 61.00 61.88 1a2i s PRO 17 Cb -0.19 -1.96 -0.00 0.00 0.04 0.00 0.00 34.50 32.39 1a2i s PRO 17 CO -0.11 -1.30 0.13 0.08 0.04 0.00 0.00 177.00 175.84 1a2i s VAL 18 N -3.09 0.11 -0.21 -0.36 1.01 -1.11 -4.82 120.40 111.93 1a2i s VAL 18 Ca 0.59 -0.87 0.01 0.00 0.00 0.00 0.00 61.98 61.71 1a2i s VAL 18 Cb -0.14 -0.67 0.05 0.00 0.00 0.00 0.00 36.38 35.61 1a2i s VAL 18 CO 0.55 -0.48 -0.11 -0.69 0.00 0.00 0.00 175.10 174.37 1a2i s VAL 19 N -2.01 1.75 0.49 2.92 1.01 -1.26 -0.26 120.40 123.04 1a2i s VAL 19 Ca -0.10 -1.13 0.09 0.00 0.00 0.00 0.00 61.98 60.84 1a2i s VAL 19 Cb -0.04 -1.83 0.04 0.00 0.00 0.00 0.00 36.38 34.55 1a2i s VAL 19 CO -0.01 0.14 0.67 0.12 0.00 0.00 0.00 175.10 176.01 1a2i s PHE 20 N 1.34 2.18 -0.10 5.22 5.36 -0.85 -4.91 117.98 126.22 1a2i s PHE 20 Ca -0.02 -0.55 -0.09 0.00 -0.96 0.00 0.00 56.93 55.31 1a2i s PHE 20 Cb -0.17 -2.30 0.03 0.00 -0.34 0.00 0.00 43.02 40.24 1a2i s PHE 20 CO -0.08 -0.75 0.26 -0.80 -1.46 0.00 0.00 175.22 172.39 1a2i s ASN 21 N -4.49 -0.27 0.02 6.13 0.01 -1.26 -3.41 114.94 111.67 1a2i s ASN 21 Ca 0.58 0.52 0.22 0.00 -0.71 0.00 0.00 52.86 53.47 1a2i s ASN 21 Cb -0.08 0.52 -0.06 0.00 0.41 0.00 0.00 41.25 42.04 1a2i s ASN 21 CO 0.36 -0.09 0.93 1.41 -1.51 0.00 0.00 177.10 178.19 1a2i n HIS 22 N 2.96 0.15 1.40 2.20 8.25 -1.26 -3.73 115.22 125.20 1a2i n HIS 22 Ca -0.13 0.04 0.14 0.00 -0.26 0.00 0.00 57.72 57.51 1a2i n HIS 22 Cb 0.58 -0.33 0.59 0.00 1.12 0.00 0.00 29.99 31.96 1a2i n HIS 22 CO 0.00 0.00 0.00 -1.13 0.64 0.00 0.00 176.34 175.85 1a2i n SER 23 N -1.87 0.55 -0.09 0.41 3.41 -1.26 -3.31 113.62 111.46 1a2i n SER 23 Ca 0.02 -0.64 -0.10 0.00 -0.26 0.00 0.00 58.87 57.88 1a2i n SER 23 Cb 0.43 -0.05 -0.12 0.00 -0.26 0.00 0.00 64.21 64.21 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -0.16 0.00 0.00 175.04 175.29 1a2i n THR 24 N -0.89 1.15 -1.28 6.66 -1.04 -1.25 -4.41 114.28 113.22 1a2i n THR 24 Ca 0.15 -0.63 -0.29 0.00 -2.04 0.00 0.00 64.05 61.24 1a2i n THR 24 Cb 0.28 -0.77 0.13 0.00 -1.82 0.00 0.00 70.33 68.16 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 -2.76 3.15 -0.05 -1.42 8.25 -1.24 -4.47 115.22 116.68 1a2i n HIS 25 Ca -0.30 -2.43 -0.07 0.00 -0.26 0.00 0.00 57.72 54.67 1a2i n HIS 25 Cb 0.99 -1.19 0.11 0.00 1.12 0.00 0.00 29.99 31.02 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 1.49 0.68 0.00 -0.41 1.57 -1.76 -1.85 116.57 116.28 1a2i h LYS 26 Ca 0.62 -0.28 0.00 0.00 -1.87 0.00 0.00 60.65 59.12 1a2i h LYS 26 Cb 1.87 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 34.15 1a2i h LYS 26 CO 1.34 0.87 0.00 0.43 -0.57 0.00 0.00 179.45 181.53 1a2i n SER 27 N -4.10 0.41 -4.81 0.86 7.64 -1.26 -4.73 113.62 107.63 1a2i n SER 27 Ca -0.00 0.57 -0.38 0.00 1.01 0.00 0.00 58.87 60.06 1a2i n SER 27 Cb 0.45 -0.66 -0.06 0.00 -1.01 0.00 0.00 64.21 62.92 1a2i n SER 27 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 1a2i s VAL 28 N -3.11 4.62 0.16 0.44 1.01 -0.70 -5.03 120.40 117.80 1a2i s VAL 28 Ca 0.09 1.32 -0.30 0.00 0.00 0.00 0.00 61.98 63.08 1a2i s VAL 28 Cb 0.13 -3.94 -0.08 0.00 0.00 0.00 0.00 36.38 32.49 1a2i s VAL 28 CO 0.46 0.45 1.24 -0.54 0.00 0.00 0.00 175.10 176.70 1a2i s LYS 29 N -1.37 4.45 0.50 2.72 -0.14 -1.26 -4.89 119.74 119.75 1a2i s LYS 29 Ca 0.34 1.91 0.19 0.00 -1.36 0.00 0.00 55.97 57.06 1a2i s LYS 29 Cb -0.19 -3.25 1.26 0.00 -1.68 0.00 0.00 37.83 33.97 1a2i s LYS 29 CO 0.21 -0.17 2.05 0.00 -0.76 0.00 0.00 175.35 176.68 1a2i n GLY 31 N -1.58 -1.13 0.07 0.00 0.00 -1.26 -0.42 105.19 100.87 1a2i n GLY 31 Ca 0.05 -0.15 -0.07 0.00 0.00 0.00 0.00 46.02 45.85 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 0.02 0.00 1.61 1.82 0.45 -3.30 116.42 117.01 1a2i h ASP 32 Ca 0.00 -0.02 -0.16 0.00 -0.39 0.00 0.00 57.03 56.45 1a2i h ASP 32 Cb 0.19 -0.01 -0.02 0.00 0.68 0.00 0.00 39.33 40.17 1a2i h ASP 32 CO 0.00 0.98 -1.38 0.00 -1.61 0.00 0.00 179.24 177.23 1a2i n HIS 34 N -3.85 1.07 -1.31 0.00 8.25 0.44 -4.94 115.22 114.88 1a2i n HIS 34 Ca -0.22 -2.10 -0.39 0.00 -0.26 0.00 0.00 57.72 54.75 1a2i n HIS 34 Cb 0.56 -1.90 0.01 0.00 1.12 0.00 0.00 29.99 29.78 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 3.11 -2.24 -2.43 4.41 1.44 -1.24 -4.60 115.22 113.65 1a2i n HIS 35 Ca 0.55 0.48 -0.42 0.00 -2.01 0.00 0.00 57.72 56.32 1a2i n HIS 35 Cb 0.53 -1.77 -0.03 0.00 0.12 0.00 0.00 29.99 28.85 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 -1.24 4.33 -0.21 -1.40 0.04 -1.26 -4.86 135.00 130.39 1a2i s PRO 36 Ca 0.60 1.69 -0.01 0.00 0.04 0.00 0.00 61.00 63.32 1a2i s PRO 36 Cb -0.51 -3.59 0.01 0.00 0.04 0.00 0.00 34.50 30.45 1a2i s PRO 36 CO 0.63 -0.50 -0.10 0.08 0.04 0.00 0.00 177.00 177.14 1a2i s VAL 37 N 2.45 2.77 0.00 -0.36 1.01 -0.96 -4.44 120.40 120.87 1a2i s VAL 37 Ca 0.56 -0.80 0.00 0.00 0.00 0.00 0.00 61.98 61.74 1a2i s VAL 37 Cb -0.25 -2.28 0.00 0.00 0.00 0.00 0.00 36.38 33.86 1a2i s VAL 37 CO 0.21 0.40 0.00 -3.20 0.00 0.00 0.00 175.10 172.51 1a2i n ASN 38 N 4.70 0.00 0.00 3.32 5.15 -1.26 -2.93 115.26 124.23 1a2i n ASN 38 Ca -0.19 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.79 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 0.42 3.77 8.20 0.00 -1.26 -5.07 105.19 109.25 1a2i n GLY 39 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 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 -0.91 3.03 -0.16 1.61 -2.85 -1.15 -5.05 119.74 114.27 1a2i s LYS 40 Ca 0.00 -0.50 -0.01 0.00 -1.00 0.00 0.00 55.97 54.46 1a2i s LYS 40 Cb 0.00 -2.84 -0.01 0.00 -2.06 0.00 0.00 37.83 32.93 1a2i s LYS 40 CO 0.00 0.64 -0.12 -1.21 0.10 0.00 0.00 175.35 174.76 1a2i s GLU 41 N -1.71 3.32 0.20 1.78 2.02 -1.26 -2.27 118.70 120.78 1a2i s GLU 41 Ca 0.22 -0.70 -0.10 0.00 0.02 0.00 0.00 54.97 54.42 1a2i s GLU 41 Cb -0.12 -2.70 -0.01 0.00 0.10 0.00 0.00 34.13 31.41 1a2i s GLU 41 CO 0.13 0.07 0.34 0.34 0.02 0.00 0.00 175.26 176.16 1a2i s ASP 42 N 0.72 -0.01 -0.74 -0.19 2.15 -1.26 -5.03 116.67 112.32 1a2i s ASP 42 Ca -0.06 -0.92 -0.09 0.00 0.43 0.00 0.00 52.55 51.92 1a2i s ASP 42 Cb -0.15 0.49 0.19 0.00 -0.30 0.00 0.00 42.92 43.15 1a2i s ASP 42 CO 0.02 -0.97 0.62 -0.31 -0.17 0.00 0.00 175.17 174.35 1a2i s TYR 43 N -4.00 3.60 0.42 -5.34 2.02 -1.26 -4.89 117.35 107.89 1a2i s TYR 43 Ca 0.21 -2.36 0.05 0.00 -0.37 0.00 0.00 57.07 54.59 1a2i s TYR 43 Cb 0.02 -3.52 -0.06 0.00 -0.40 0.00 0.00 41.96 38.01 1a2i s TYR 43 CO 0.04 -0.91 0.02 1.03 -1.57 0.00 0.00 175.55 174.16 1a2i s ARG 44 N 0.00 1.95 0.13 -0.62 0.52 -1.26 -5.12 118.95 114.55 1a2i s ARG 44 Ca 0.18 -2.14 -0.28 0.00 -0.52 0.00 0.00 55.73 52.97 1a2i s ARG 44 Cb -0.15 -1.42 -0.07 0.00 0.52 0.00 0.00 34.95 33.84 1a2i s ARG 44 CO -0.06 -0.16 0.89 0.15 0.02 0.00 0.00 175.30 176.13 1a2i s LYS 45 N -3.78 4.66 0.10 3.54 3.01 -1.26 -4.96 119.74 121.06 1a2i s LYS 45 Ca 0.29 1.33 -0.23 0.00 -1.01 0.00 0.00 55.97 56.35 1a2i s LYS 45 Cb 0.08 -3.34 -0.11 0.00 -1.01 0.00 0.00 37.83 33.44 1a2i s LYS 45 CO 0.14 0.34 1.72 0.00 0.51 0.00 0.00 175.35 178.06 1a2i n GLY 47 N -1.15 2.94 3.75 0.00 0.00 -1.26 -2.77 105.19 106.70 1a2i n GLY 47 Ca -0.06 -1.10 -0.37 0.00 0.00 0.00 0.00 46.02 44.49 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 1.46 5.24 -0.44 2.61 2.01 -1.00 -4.91 115.64 120.61 1a2i s THR 48 Ca 0.59 0.70 -0.30 0.00 0.31 0.00 0.00 61.69 62.99 1a2i s THR 48 Cb 0.26 -3.69 -0.10 0.00 0.01 0.00 0.00 72.50 68.98 1a2i s THR 48 CO -0.01 0.40 2.33 0.00 -0.69 0.00 0.00 174.62 176.66 1a2i n ALA 49 N 3.31 1.07 0.00 7.40 0.00 -1.26 0.78 120.51 131.80 1a2i n ALA 49 Ca -0.11 -0.41 0.00 0.00 0.00 0.00 0.00 53.44 52.92 1a2i n ALA 49 Cb 0.52 -2.82 0.00 0.00 0.00 0.00 0.00 19.45 17.15 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 6.19 1.54 0.00 0.00 0.00 -1.26 -5.01 105.19 106.64 1a2i n GLY 50 Ca 0.40 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.42 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 2.67 -3.44 0.00 8.25 -1.11 -4.73 115.22 116.86 1a2i n HIS 52 Ca 0.00 -2.95 -0.26 0.00 -0.26 0.00 0.00 57.72 54.24 1a2i n HIS 52 Cb 0.00 -1.07 -0.09 0.00 1.12 0.00 0.00 29.99 29.95 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 0.94 1.42 -0.04 0.41 -0.08 -1.24 -4.35 116.55 113.61 1a2i n ASP 53 Ca 0.30 -2.89 -0.05 0.00 -1.51 0.00 0.00 54.79 50.64 1a2i n ASP 53 Cb 0.34 -0.65 -0.05 0.00 2.34 0.00 0.00 41.12 43.10 1a2i n ASP 53 CO 0.00 0.00 0.00 -1.54 0.12 0.00 0.00 177.20 175.78 1a2i n SER 54 N 1.76 3.33 -2.41 1.67 3.41 -1.22 -4.85 113.62 115.32 1a2i n SER 54 Ca 0.25 -0.02 -0.19 0.00 -0.26 0.00 0.00 58.87 58.65 1a2i n SER 54 Cb 0.45 0.30 0.01 0.00 -0.26 0.00 0.00 64.21 64.71 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 -2.48 -3.10 -3.29 4.33 2.81 -1.26 -4.93 117.12 109.19 1a2i n MET 55 Ca -0.13 0.83 -0.30 0.00 -1.81 0.00 0.00 57.70 56.29 1a2i n MET 55 Cb 0.69 -5.40 -0.06 0.00 -0.71 0.00 0.00 33.22 27.74 1a2i n MET 55 CO 0.00 0.00 0.00 -0.25 1.51 0.00 0.00 175.97 177.23 1a2i n ASP 56 N -1.75 4.39 -0.34 7.83 8.00 -1.26 -4.91 116.55 128.51 1a2i n ASP 56 Ca -0.15 -3.47 0.02 0.00 0.71 0.00 0.00 54.79 51.90 1a2i n ASP 56 Cb 0.63 -0.78 0.09 0.00 -0.02 0.00 0.00 41.12 41.04 1a2i n ASP 56 CO 0.00 0.00 0.00 0.50 -0.39 0.00 0.00 177.20 177.31 1a2i h LYS 57 N 4.30 -0.02 -4.49 -1.24 3.11 -1.96 -2.70 116.57 113.57 1a2i h LYS 57 Ca 0.20 0.00 -0.74 0.00 -2.81 0.00 0.00 60.65 57.30 1a2i h LYS 57 Cb 0.63 0.00 -0.21 0.00 -1.00 0.00 0.00 32.23 31.66 1a2i h LYS 57 CO 0.93 -0.01 0.74 0.21 -2.81 0.00 0.00 179.45 178.52 1a2i s LYS 58 N -6.13 3.81 0.46 1.90 2.20 -1.26 -4.33 119.74 116.39 1a2i s LYS 58 Ca -0.14 -2.32 0.00 0.00 -0.36 0.00 0.00 55.97 53.14 1a2i s LYS 58 Cb 0.23 -4.79 0.00 0.00 -1.51 0.00 0.00 37.83 31.75 1a2i s LYS 58 CO 0.74 -1.59 0.00 -3.47 -0.36 0.00 0.00 175.35 170.68 1a2i n ASP 59 N 5.21 -4.14 -1.65 1.43 2.03 -1.02 -5.16 116.55 113.26 1a2i n ASP 59 Ca 0.25 0.90 0.00 0.00 0.52 0.00 0.00 54.79 56.46 1a2i n ASP 59 Cb 0.46 3.86 0.00 0.00 -0.72 0.00 0.00 41.12 44.71 1a2i n ASP 59 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 60 N -3.43 -4.64 0.00 -0.67 5.02 -1.26 -5.03 118.16 108.14 1a2i n LYS 60 Ca 0.00 3.36 0.00 0.00 -2.02 0.00 0.00 58.31 59.65 1a2i n LYS 60 Cb 0.00 -3.71 0.00 0.00 -0.02 0.00 0.00 35.03 31.30 1a2i n LYS 60 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1a2i n SER 61 N 0.26 0.00 0.01 4.39 2.88 -1.26 -4.97 113.62 114.92 1a2i n SER 61 Ca 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.54 1a2i n SER 61 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1a2i n ALA 62 N 0.00 0.00 0.29 -1.46 0.00 -1.26 -4.91 120.51 113.17 1a2i n ALA 62 Ca 0.00 0.00 0.15 0.00 0.00 0.00 0.00 53.44 53.59 1a2i n ALA 62 Cb 0.00 0.00 0.69 0.00 0.00 0.00 0.00 19.45 20.14 1a2i n ALA 62 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1a2i h LYS 63 N 0.00 0.00 -5.63 0.00 1.57 -1.95 -3.40 116.57 107.16 1a2i h LYS 63 Ca 0.00 0.00 -0.27 0.00 -1.87 0.00 0.00 60.65 58.51 1a2i h LYS 63 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.29 1a2i h LYS 63 CO 0.00 0.00 0.78 0.20 -0.57 0.00 0.00 179.45 179.86 1a2i s GLY 64 N -3.78 -0.25 0.29 3.86 0.00 -1.26 -3.37 107.32 102.82 1a2i s GLY 64 Ca 0.00 -0.86 0.04 0.00 0.00 0.00 0.00 44.72 43.90 1a2i s GLY 64 CO 0.37 3.83 1.81 -1.82 0.00 0.00 0.00 173.10 177.29 1a2i h TYR 65 N 13.87 1.10 -0.01 1.90 3.20 -1.78 0.80 116.97 136.05 1a2i h TYR 65 Ca -0.06 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1a2i h TYR 65 Cb 1.08 -0.34 0.00 0.00 1.54 0.00 0.00 36.73 39.01 1a2i h TYR 65 CO 1.12 0.36 0.00 0.98 -1.64 0.00 0.00 178.16 178.98 1a2i n TYR 66 N -4.68 0.01 -0.05 -3.82 4.19 -1.26 -2.90 117.16 108.65 1a2i n TYR 66 Ca 0.21 -0.00 0.02 0.00 3.31 0.00 0.00 57.90 61.44 1a2i n TYR 66 Cb 0.45 0.00 -0.16 0.00 0.49 0.00 0.00 39.34 40.12 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 -0.80 0.00 0.43 2.98 -0.00 0.27 -3.80 115.22 114.29 1a2i n HIS 67 Ca 0.21 0.00 0.09 0.00 0.46 0.00 0.00 57.72 58.48 1a2i n HIS 67 Cb 0.13 -0.68 0.25 0.00 -0.12 0.00 0.00 29.99 29.57 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 -2.44 0.62 0.07 3.57 0.24 -0.53 -1.88 118.33 117.99 1a2i n VAL 68 Ca -0.15 -0.67 0.01 0.00 -2.04 0.00 0.00 64.34 61.49 1a2i n VAL 68 Cb 0.79 0.44 -0.01 0.00 -1.47 0.00 0.00 33.84 33.58 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 1.01 4.82 0.09 7.34 2.81 -1.22 -3.74 117.12 128.24 1a2i n MET 69 Ca 0.18 -0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.06 1a2i n MET 69 Cb 0.45 -0.70 0.00 0.00 -0.71 0.00 0.00 33.22 32.26 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 -1.17 -1.38 -1.56 2.03 -0.00 -1.24 -2.90 115.22 109.00 1a2i n HIS 70 Ca 0.00 0.24 -0.61 0.00 -0.00 0.00 0.00 57.72 57.36 1a2i n HIS 70 Cb 0.04 0.42 -0.09 0.00 -0.00 0.00 0.00 29.99 30.35 1a2i n HIS 70 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 1a2i n ASP 71 N -3.21 1.08 0.03 0.41 -0.08 -0.79 -3.94 116.55 110.05 1a2i n ASP 71 Ca 0.00 1.06 -0.01 0.00 -1.51 0.00 0.00 54.79 54.33 1a2i n ASP 71 Cb 0.00 -0.79 -0.09 0.00 2.34 0.00 0.00 41.12 42.58 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 3.65 0.62 -1.80 -0.67 4.01 -1.26 -4.47 118.16 118.24 1a2i n LYS 72 Ca 0.28 0.23 -0.42 0.00 -0.51 0.00 0.00 58.31 57.89 1a2i n LYS 72 Cb -0.05 -1.81 -0.00 0.00 -0.51 0.00 0.00 35.03 32.65 1a2i n LYS 72 CO 0.00 0.00 0.00 0.09 -1.11 0.00 0.00 177.40 176.38 1a2i n ASN 73 N -2.90 3.93 -4.22 4.39 4.13 -1.26 -4.81 115.26 114.53 1a2i n ASN 73 Ca -0.10 -2.84 -0.13 0.00 1.68 0.00 0.00 54.58 53.18 1a2i n ASN 73 Cb 0.86 -1.65 -0.10 0.00 -1.54 0.00 0.00 39.78 37.34 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1a2i s THR 74 N 3.41 1.01 0.39 3.41 -4.23 -1.26 -5.02 115.64 113.34 1a2i s THR 74 Ca 0.48 -1.94 0.25 0.00 -1.18 0.00 0.00 61.69 59.30 1a2i s THR 74 Cb 0.13 -1.71 0.26 0.00 1.34 0.00 0.00 72.50 72.52 1a2i s THR 74 CO -0.06 -0.74 2.02 0.50 -0.54 0.00 0.00 174.62 175.80 1a2i h LYS 75 N 2.99 0.00 -6.40 3.99 3.64 -1.94 -3.43 116.57 115.42 1a2i h LYS 75 Ca -0.36 0.00 -0.63 0.00 -1.27 0.00 0.00 60.65 58.39 1a2i h LYS 75 Cb 1.18 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.85 1a2i h LYS 75 CO 0.62 0.15 -0.77 -0.06 -2.27 0.00 0.00 179.45 177.12 1a2i s PHE 76 N -4.20 2.38 0.12 1.91 0.08 -1.26 -5.09 117.98 111.92 1a2i s PHE 76 Ca -0.03 -0.32 -0.31 0.00 0.12 0.00 0.00 56.93 56.40 1a2i s PHE 76 Cb 0.13 -1.11 -0.09 0.00 -0.57 0.00 0.00 43.02 41.38 1a2i s PHE 76 CO 0.61 0.60 1.66 0.15 -0.10 0.00 0.00 175.22 178.13 1a2i s LYS 77 N -3.10 4.19 0.29 0.44 1.02 -1.26 -4.98 119.74 116.33 1a2i s LYS 77 Ca 0.26 2.40 0.04 0.00 0.02 0.00 0.00 55.97 58.69 1a2i s LYS 77 Cb -0.07 -3.41 -0.03 0.00 -0.52 0.00 0.00 37.83 33.81 1a2i s LYS 77 CO 0.13 -0.71 0.43 -1.54 -0.92 0.00 0.00 175.35 172.75 1a2i s SER 78 N 1.93 6.24 0.04 2.83 1.04 -1.26 -4.84 113.70 119.67 1a2i s SER 78 Ca 0.74 0.12 -0.10 0.00 0.48 0.00 0.00 55.95 57.19 1a2i s SER 78 Cb -0.43 -1.79 -0.04 0.00 0.10 0.00 0.00 66.02 63.86 1a2i s SER 78 CO 0.32 -0.20 1.16 0.00 0.98 0.00 0.00 173.24 175.51 1a2i h VAL 80 N -0.15 1.20 0.23 0.00 2.07 -1.74 -0.32 116.25 117.54 1a2i h VAL 80 Ca 0.01 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.75 1a2i h VAL 80 Cb 0.19 0.87 -0.04 0.00 -1.52 0.00 0.00 31.29 30.78 1a2i h VAL 80 CO -0.15 0.28 -0.48 1.23 0.02 0.00 0.00 177.57 178.47 1a2i h GLY 81 N 0.87 -1.07 0.95 2.17 0.00 -1.27 1.30 103.07 106.02 1a2i h GLY 81 Ca 0.13 0.58 -0.03 0.00 0.00 0.00 0.00 47.33 48.00 1a2i h GLY 81 CO 0.01 -0.30 0.15 0.00 0.00 0.00 0.00 176.54 176.40 1a2i h HIS 83 N 0.56 0.54 -0.83 0.00 3.86 -0.51 0.44 115.15 119.20 1a2i h HIS 83 Ca 0.14 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.46 1a2i h HIS 83 Cb 0.24 -0.13 -0.06 0.00 1.06 0.00 0.00 27.41 28.52 1a2i h HIS 83 CO 0.01 0.13 0.54 0.28 0.86 0.00 0.00 177.93 179.75 1a2i h VAL 84 N 0.50 1.00 -0.03 2.45 2.07 0.21 1.56 116.25 124.00 1a2i h VAL 84 Ca 0.37 -0.29 -0.19 0.00 0.82 0.00 0.00 66.70 67.41 1a2i h VAL 84 Cb 0.48 0.07 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 1a2i h VAL 84 CO -0.33 0.16 -0.80 -0.33 0.02 0.00 0.00 177.57 176.28 1a2i h GLU 85 N 0.85 0.30 0.14 1.57 4.39 -0.11 0.58 114.58 122.31 1a2i h GLU 85 Ca 0.37 -0.28 -0.01 0.00 0.34 0.00 0.00 59.36 59.79 1a2i h GLU 85 Cb 0.33 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.05 1a2i h GLU 85 CO -0.14 0.95 -0.07 0.28 -1.16 0.00 0.00 179.01 178.87 1a2i h VAL 86 N 0.19 0.74 -0.64 3.13 2.07 0.17 -3.30 116.25 118.60 1a2i h VAL 86 Ca -0.04 -1.20 -0.08 0.00 0.82 0.00 0.00 66.70 66.20 1a2i h VAL 86 Cb 1.39 1.29 -0.03 0.00 -1.52 0.00 0.00 31.29 32.42 1a2i h VAL 86 CO 0.13 0.21 0.08 0.00 0.02 0.00 0.00 177.57 178.01 1a2i h ALA 87 N -0.46 0.94 0.00 1.67 0.00 0.20 -3.45 119.26 118.15 1a2i h ALA 87 Ca -0.02 -0.28 0.00 0.00 0.00 0.00 0.00 54.91 54.61 1a2i h ALA 87 Cb 0.49 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 18.04 1a2i h ALA 87 CO 0.03 0.66 0.00 0.41 0.00 0.00 0.00 179.25 180.35 1a2i n GLY 88 N -0.57 1.99 2.82 0.00 0.00 0.20 -0.80 105.19 108.83 1a2i n GLY 88 Ca 0.04 0.30 -0.32 0.00 0.00 0.00 0.00 46.02 46.04 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 9.32 5.10 0.10 4.61 0.00 -1.26 -4.59 120.51 133.79 1a2i n ALA 89 Ca 0.00 -4.69 0.05 0.00 0.00 0.00 0.00 53.44 48.80 1a2i n ALA 89 Cb 0.00 -1.23 -0.07 0.00 0.00 0.00 0.00 19.45 18.15 1a2i n ALA 89 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.50 174.03 1a2i n ASP 90 N -0.09 2.27 -1.55 0.00 -0.08 0.02 -5.11 116.55 112.00 1a2i n ASP 90 Ca 0.36 -0.17 0.00 0.00 -1.51 0.00 0.00 54.79 53.47 1a2i n ASP 90 Cb 0.35 1.33 0.00 0.00 2.34 0.00 0.00 41.12 45.14 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1a2i n ALA 91 N -1.69 -1.92 0.00 -1.67 0.00 -1.26 -4.65 120.51 109.32 1a2i n ALA 91 Ca -0.01 0.47 0.00 0.00 0.00 0.00 0.00 53.44 53.90 1a2i n ALA 91 Cb 0.22 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.24 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i n ALA 92 N -2.02 0.00 -0.10 0.00 0.00 -1.26 -4.54 120.51 112.59 1a2i n ALA 92 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 1a2i n ALA 92 Cb 0.31 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.73 1a2i n ALA 92 CO 0.00 0.00 0.00 0.87 0.00 0.00 0.00 177.50 178.37 1a2i h LYS 93 N 0.00 0.54 0.00 0.00 1.79 -1.91 -1.15 116.57 115.84 1a2i h LYS 93 Ca 0.00 -0.20 0.00 0.00 -2.18 0.00 0.00 60.65 58.27 1a2i h LYS 93 Cb 0.00 -0.04 0.00 0.00 -1.58 0.00 0.00 32.23 30.61 1a2i h LYS 93 CO 0.00 0.73 0.00 1.17 -1.08 0.00 0.00 179.45 180.27 1a2i n LYS 94 N -4.52 0.03 -0.00 3.15 4.81 -1.26 0.28 118.16 120.63 1a2i n LYS 94 Ca -0.03 0.42 0.11 0.00 -0.87 0.00 0.00 58.31 57.93 1a2i n LYS 94 Cb 0.29 -1.57 -0.14 0.00 0.02 0.00 0.00 35.03 33.64 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 -1.62 0.32 0.00 1.64 4.81 -0.63 -0.69 118.16 121.98 1a2i n LYS 95 Ca 0.01 -0.09 0.00 0.00 -0.87 0.00 0.00 58.31 57.36 1a2i n LYS 95 Cb 0.08 -1.51 0.00 0.00 0.02 0.00 0.00 35.03 33.62 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 -1.87 1.37 0.00 3.14 8.00 0.95 -3.85 116.55 124.29 1a2i n ASP 96 Ca 0.00 -1.43 0.00 0.00 0.71 0.00 0.00 54.79 54.08 1a2i n ASP 96 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 1a2i n ASP 96 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1a2i n LEU 97 N -0.21 0.63 -0.28 0.64 4.77 0.79 -1.90 117.00 121.44 1a2i n LEU 97 Ca 0.00 0.00 0.03 0.00 -0.03 0.00 0.00 56.01 56.01 1a2i n LEU 97 Cb 0.13 0.00 0.06 0.00 -2.33 0.00 0.00 43.42 41.27 1a2i n LEU 97 CO 0.00 0.03 0.49 0.35 -1.33 0.00 0.00 177.39 176.93 1a2i n THR 98 N -2.75 0.68 -1.94 -5.08 -2.24 -1.02 -4.79 114.28 97.15 1a2i n THR 98 Ca 0.00 -0.84 -0.40 0.00 -2.27 0.00 0.00 64.05 60.54 1a2i n THR 98 Cb 0.41 0.69 -0.00 0.00 -2.10 0.00 0.00 70.33 69.33 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 -0.82 2.94 -0.12 3.38 0.00 0.14 -4.88 107.32 107.95 1a2i s GLY 99 Ca 0.10 1.39 -0.28 0.00 0.00 0.00 0.00 44.72 45.92 1a2i s GLY 99 CO 0.07 2.02 0.83 0.00 0.00 0.00 0.00 173.10 176.03 1a2i s LYS 101 N -2.47 1.49 -0.74 0.00 2.20 -1.26 -4.62 119.74 114.34 1a2i s LYS 101 Ca -0.18 -0.84 -0.01 0.00 -0.36 0.00 0.00 55.97 54.58 1a2i s LYS 101 Cb -0.02 -1.53 0.00 0.00 -1.51 0.00 0.00 37.83 34.77 1a2i s LYS 101 CO 0.69 0.40 0.62 1.63 -0.36 0.00 0.00 175.35 178.34 1a2i n LYS 102 N 2.17 -4.15 -3.41 4.03 4.76 -1.19 -5.01 118.16 115.37 1a2i n LYS 102 Ca -0.16 0.51 -0.17 0.00 -2.87 0.00 0.00 58.31 55.62 1a2i n LYS 102 Cb 0.53 -4.54 -0.04 0.00 -1.84 0.00 0.00 35.03 29.15 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 -1.37 0.00 0.00 177.40 174.90 1a2i n SER 103 N -2.11 2.42 0.14 4.39 3.41 0.18 -4.63 113.62 117.42 1a2i n SER 103 Ca -0.14 -2.19 0.00 0.00 -0.26 0.00 0.00 58.87 56.27 1a2i n SER 103 Cb 0.59 0.27 0.14 0.00 -0.26 0.00 0.00 64.21 64.95 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 0.00 0.00 4.33 1.79 -1.63 -3.36 116.57 117.70 1a2i h LYS 104 Ca -0.22 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.25 1a2i h LYS 104 Cb 0.68 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.33 1a2i h LYS 104 CO 0.36 0.61 -0.00 0.00 -1.08 0.00 0.00 179.45 179.34 1a2i s HIS 106 N -1.00 3.72 0.00 0.00 3.76 -1.26 -4.55 115.29 115.96 1a2i s HIS 106 Ca -0.00 1.01 0.00 0.00 -0.15 0.00 0.00 55.06 55.92 1a2i s HIS 106 Cb 0.00 -2.33 0.00 0.00 1.11 0.00 0.00 32.58 31.36 1a2i s HIS 106 CO 0.00 0.60 0.09 0.39 -0.85 0.00 0.00 174.74 174.98