#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i s PRO 2 N 0.00 4.34 1.00 0.00 0.04 -1.26 -5.05 135.00 134.07 1a2i s PRO 2 Ca 0.00 1.61 -0.17 0.00 0.04 0.00 0.00 61.00 62.49 1a2i s PRO 2 Cb 0.00 -2.78 0.22 0.00 0.04 0.00 0.00 34.50 31.98 1a2i s PRO 2 CO 0.00 -0.01 1.32 0.15 0.04 0.00 0.00 177.00 178.50 1a2i s LYS 3 N -2.10 0.37 0.67 4.56 1.02 -1.26 -5.02 119.74 117.99 1a2i s LYS 3 Ca 0.53 -0.42 -0.16 0.00 0.02 0.00 0.00 55.97 55.93 1a2i s LYS 3 Cb -0.26 -1.82 0.01 0.00 -0.52 0.00 0.00 37.83 35.25 1a2i s LYS 3 CO 0.32 -2.59 1.18 0.00 -0.92 0.00 0.00 175.35 173.35 1a2i s ALA 4 N -3.84 2.32 1.01 5.17 0.00 -1.26 -5.01 121.76 120.15 1a2i s ALA 4 Ca 0.75 0.84 -0.15 0.00 0.00 0.00 0.00 51.96 53.40 1a2i s ALA 4 Cb -0.04 -3.43 0.20 0.00 0.00 0.00 0.00 23.12 19.85 1a2i s ALA 4 CO 0.54 -1.53 1.19 -1.25 0.00 0.00 0.00 175.76 174.70 1a2i s PRO 5 N -3.78 0.31 0.94 0.00 0.04 -1.26 -5.00 135.00 126.25 1a2i s PRO 5 Ca 0.74 -0.03 -0.12 0.00 0.04 0.00 0.00 61.00 61.63 1a2i s PRO 5 Cb -0.28 -1.77 0.08 0.00 0.04 0.00 0.00 34.50 32.58 1a2i s PRO 5 CO 0.41 -2.69 0.72 0.00 0.04 0.00 0.00 177.00 175.47 1a2i n ALA 6 N -4.05 -1.85 -1.92 8.56 0.00 -1.26 -4.84 120.51 115.15 1a2i n ALA 6 Ca 0.11 -0.59 -0.29 0.00 0.00 0.00 0.00 53.44 52.68 1a2i n ALA 6 Cb 0.59 -1.97 0.12 0.00 0.00 0.00 0.00 19.45 18.20 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 -2.27 4.03 -0.54 0.00 1.47 -1.26 -4.30 116.67 113.80 1a2i s ASP 7 Ca 0.61 0.53 0.00 0.00 1.18 0.00 0.00 52.55 54.87 1a2i s ASP 7 Cb -0.22 -0.87 0.00 0.00 -0.34 0.00 0.00 42.92 41.49 1a2i s ASP 7 CO 0.63 -2.17 0.00 0.61 0.68 0.00 0.00 175.17 174.92 1a2i n GLY 8 N -3.43 0.17 3.55 2.12 0.00 -1.26 -4.94 105.19 101.40 1a2i n GLY 8 Ca 0.11 -0.64 -0.39 0.00 0.00 0.00 0.00 46.02 45.10 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 -1.76 3.24 -0.07 0.99 1.98 -1.01 -4.88 118.68 117.17 1a2i s LEU 9 Ca 0.00 -0.23 -0.04 0.00 -2.89 0.00 0.00 54.13 50.97 1a2i s LEU 9 Cb 0.00 -2.55 -0.04 0.00 0.66 0.00 0.00 46.19 44.26 1a2i s LEU 9 CO 0.00 -2.12 0.12 -0.75 -1.89 0.00 0.00 176.35 171.71 1a2i s LYS 10 N 6.34 3.29 -0.27 1.98 2.20 -1.26 -0.21 119.74 131.82 1a2i s LYS 10 Ca 0.53 -0.28 0.02 0.00 -0.36 0.00 0.00 55.97 55.87 1a2i s LYS 10 Cb -0.09 -3.04 0.07 0.00 -1.51 0.00 0.00 37.83 33.26 1a2i s LYS 10 CO 0.14 0.72 -0.04 0.00 -0.36 0.00 0.00 175.35 175.81 1a2i s MET 11 N -1.34 1.73 -0.94 4.03 0.23 0.63 -4.97 119.30 118.67 1a2i s MET 11 Ca 0.19 -1.29 -0.01 0.00 -1.03 0.00 0.00 55.69 53.55 1a2i s MET 11 Cb -0.12 -2.77 0.30 0.00 -1.53 0.00 0.00 34.83 30.72 1a2i s MET 11 CO 0.09 -0.68 1.39 -1.91 -2.03 0.00 0.00 175.02 171.87 1a2i n GLU 12 N 4.52 4.26 0.02 3.16 0.00 -1.26 -2.64 120.64 128.71 1a2i n GLU 12 Ca -0.09 -4.64 0.11 0.00 0.00 0.00 0.00 57.16 52.55 1a2i n GLU 12 Cb 0.43 -2.43 0.06 0.00 0.00 0.00 0.00 31.44 29.50 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 0.73 3.57 -2.47 4.31 0.00 -1.26 -4.95 120.51 120.45 1a2i n ALA 13 Ca 0.32 -0.41 -0.24 0.00 0.00 0.00 0.00 53.44 53.12 1a2i n ALA 13 Cb 0.33 -0.99 -0.08 0.00 0.00 0.00 0.00 19.45 18.71 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 -3.13 0.48 -0.20 0.00 -4.23 -1.26 -5.00 115.64 102.29 1a2i s THR 14 Ca 0.06 -2.00 0.25 0.00 -1.18 0.00 0.00 61.69 58.82 1a2i s THR 14 Cb 0.15 -2.38 0.26 0.00 1.34 0.00 0.00 72.50 71.87 1a2i s THR 14 CO 0.78 0.00 1.76 0.50 -0.54 0.00 0.00 174.62 177.12 1a2i h LYS 15 N 1.87 0.00 -4.21 3.99 3.11 -1.98 -3.33 116.57 116.01 1a2i h LYS 15 Ca -0.33 0.00 -0.66 0.00 -2.81 0.00 0.00 60.65 56.85 1a2i h LYS 15 Cb 1.27 0.00 -0.40 0.00 -1.00 0.00 0.00 32.23 32.10 1a2i h LYS 15 CO 0.53 0.00 -0.67 -0.65 -2.81 0.00 0.00 179.45 175.85 1a2i s GLN 16 N -3.53 1.71 0.68 1.90 -1.52 -1.26 -5.10 119.66 112.54 1a2i s GLN 16 Ca -0.00 -2.15 -0.11 0.00 -1.95 0.00 0.00 55.36 51.15 1a2i s GLN 16 Cb 0.08 -3.29 0.00 0.00 -0.22 0.00 0.00 33.01 29.59 1a2i s GLN 16 CO 0.31 -1.01 1.06 -1.25 -0.25 0.00 0.00 175.29 174.14 1a2i s PRO 17 N 0.49 3.00 0.03 2.91 0.04 -1.25 -4.84 135.00 135.37 1a2i s PRO 17 Ca 0.13 0.98 -0.00 0.00 0.04 0.00 0.00 61.00 62.15 1a2i s PRO 17 Cb -0.22 -2.00 -0.03 0.00 0.04 0.00 0.00 34.50 32.30 1a2i s PRO 17 CO -0.05 -1.05 -0.03 0.08 0.04 0.00 0.00 177.00 175.98 1a2i s VAL 18 N -2.97 0.19 -0.22 -0.36 1.01 -1.08 -4.80 120.40 112.17 1a2i s VAL 18 Ca 0.59 -1.24 0.02 0.00 0.00 0.00 0.00 61.98 61.34 1a2i s VAL 18 Cb -0.14 -0.73 0.04 0.00 0.00 0.00 0.00 36.38 35.54 1a2i s VAL 18 CO 0.53 -0.66 -0.15 -0.69 0.00 0.00 0.00 175.10 174.12 1a2i s VAL 19 N -2.31 2.15 -0.10 2.92 1.01 -1.26 -0.27 120.40 122.55 1a2i s VAL 19 Ca -0.07 -1.23 -0.02 0.00 0.00 0.00 0.00 61.98 60.65 1a2i s VAL 19 Cb -0.04 -2.07 -0.03 0.00 0.00 0.00 0.00 36.38 34.24 1a2i s VAL 19 CO -0.04 0.29 -0.01 0.12 0.00 0.00 0.00 175.10 175.46 1a2i s PHE 20 N 1.21 3.12 -0.20 5.22 5.36 0.71 -4.94 117.98 128.46 1a2i s PHE 20 Ca -0.01 0.09 0.01 0.00 -0.96 0.00 0.00 56.93 56.07 1a2i s PHE 20 Cb -0.16 -1.82 0.03 0.00 -0.34 0.00 0.00 43.02 40.73 1a2i s PHE 20 CO -0.09 0.36 -0.17 -0.80 -1.46 0.00 0.00 175.22 173.06 1a2i s ASN 21 N -0.63 3.40 0.50 6.13 0.01 -1.26 -2.41 114.94 120.67 1a2i s ASN 21 Ca 0.10 -0.82 0.27 0.00 -0.71 0.00 0.00 52.86 51.70 1a2i s ASN 21 Cb -0.12 -1.45 1.29 0.00 0.41 0.00 0.00 41.25 41.39 1a2i s ASN 21 CO 0.02 -0.06 1.99 0.45 -1.51 0.00 0.00 177.10 178.00 1a2i h HIS 22 N 7.92 0.00 0.00 2.20 3.86 -1.88 -0.82 115.15 126.42 1a2i h HIS 22 Ca -0.38 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.83 1a2i h HIS 22 Cb 1.11 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.58 1a2i h HIS 22 CO 0.51 0.15 0.00 0.45 0.86 0.00 0.00 177.93 179.90 1a2i n SER 23 N -3.53 0.00 -0.09 2.45 2.88 -1.26 -2.38 113.62 111.69 1a2i n SER 23 Ca -0.01 -0.04 -0.10 0.00 -1.33 0.00 0.00 58.87 57.39 1a2i n SER 23 Cb 0.30 -0.25 -0.12 0.00 -0.75 0.00 0.00 64.21 63.39 1a2i n SER 23 CO 0.00 0.00 0.00 0.41 -1.23 0.00 0.00 175.04 174.22 1a2i n THR 24 N -1.25 1.16 -1.35 2.46 -1.04 -0.33 -4.42 114.28 109.51 1a2i n THR 24 Ca 0.09 -0.63 -0.29 0.00 -2.04 0.00 0.00 64.05 61.18 1a2i n THR 24 Cb 0.13 -0.76 0.12 0.00 -1.82 0.00 0.00 70.33 68.00 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 3.02 -0.12 -1.42 8.25 -1.01 -4.51 115.22 116.67 1a2i n HIS 25 Ca -0.30 -2.51 -0.11 0.00 -0.26 0.00 0.00 57.72 54.54 1a2i n HIS 25 Cb 1.00 -1.16 0.02 0.00 1.12 0.00 0.00 29.99 30.97 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 1.62 0.91 0.00 -0.41 1.57 -1.68 -2.16 116.57 116.42 1a2i h LYS 26 Ca 0.58 -0.42 0.00 0.00 -1.87 0.00 0.00 60.65 58.94 1a2i h LYS 26 Cb 1.59 -0.01 0.00 0.00 0.08 0.00 0.00 32.23 33.89 1a2i h LYS 26 CO 1.31 1.08 0.00 -1.13 -0.57 0.00 0.00 179.45 180.13 1a2i n SER 27 N -4.08 0.67 -4.82 0.86 3.41 -1.26 -4.69 113.62 103.71 1a2i n SER 27 Ca -0.01 0.66 -0.37 0.00 -0.26 0.00 0.00 58.87 58.89 1a2i n SER 27 Cb 0.49 -0.80 -0.06 0.00 -0.26 0.00 0.00 64.21 63.58 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 -3.29 4.70 0.38 -3.33 1.01 -0.81 -5.05 120.40 114.01 1a2i s VAL 28 Ca 0.05 1.15 -0.25 0.00 0.00 0.00 0.00 61.98 62.93 1a2i s VAL 28 Cb 0.10 -3.85 -0.09 0.00 0.00 0.00 0.00 36.38 32.54 1a2i s VAL 28 CO 0.41 0.34 1.05 -0.54 0.00 0.00 0.00 175.10 176.37 1a2i s LYS 29 N -1.66 4.22 0.36 2.72 3.01 -1.26 -4.93 119.74 122.21 1a2i s LYS 29 Ca 0.37 1.54 0.09 0.00 -1.01 0.00 0.00 55.97 56.96 1a2i s LYS 29 Cb -0.17 -2.62 0.70 0.00 -1.01 0.00 0.00 37.83 34.73 1a2i s LYS 29 CO 0.20 -0.09 1.86 0.00 0.51 0.00 0.00 175.35 177.83 1a2i n GLY 31 N -0.70 -1.02 0.11 0.00 0.00 -1.26 0.23 105.19 102.55 1a2i n GLY 31 Ca -0.01 -0.12 -0.16 0.00 0.00 0.00 0.00 46.02 45.73 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 0.43 0.00 1.61 1.82 -1.41 -3.36 116.42 115.51 1a2i h ASP 32 Ca 0.00 -0.48 -0.16 0.00 -0.39 0.00 0.00 57.03 56.00 1a2i h ASP 32 Cb 0.18 -0.14 -0.02 0.00 0.68 0.00 0.00 39.33 40.03 1a2i h ASP 32 CO 0.00 1.38 -1.41 0.00 -1.61 0.00 0.00 179.24 177.59 1a2i n HIS 34 N -4.10 2.70 -1.64 0.00 8.25 0.14 -4.94 115.22 115.63 1a2i n HIS 34 Ca -0.25 -2.65 -0.38 0.00 -0.26 0.00 0.00 57.72 54.18 1a2i n HIS 34 Cb 0.58 -2.27 0.05 0.00 1.12 0.00 0.00 29.99 29.46 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 5.61 1.19 -2.33 4.41 1.44 -1.26 -4.45 115.22 119.83 1a2i n HIS 35 Ca 0.57 0.45 -0.42 0.00 -2.01 0.00 0.00 57.72 56.31 1a2i n HIS 35 Cb 0.33 -2.20 -0.03 0.00 0.12 0.00 0.00 29.99 28.22 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 -2.72 3.30 -0.93 -1.40 0.04 -1.26 -4.79 135.00 127.23 1a2i s PRO 36 Ca 0.74 0.62 -0.21 0.00 0.04 0.00 0.00 61.00 62.19 1a2i s PRO 36 Cb -0.43 -4.13 0.09 0.00 0.04 0.00 0.00 34.50 30.06 1a2i s PRO 36 CO 0.48 -1.92 1.26 0.08 0.04 0.00 0.00 177.00 176.94 1a2i s VAL 37 N 6.23 4.29 0.00 -0.36 1.01 -0.08 -4.75 120.40 126.73 1a2i s VAL 37 Ca 0.57 -1.00 0.00 0.00 0.00 0.00 0.00 61.98 61.55 1a2i s VAL 37 Cb -0.12 -4.90 0.00 0.00 0.00 0.00 0.00 36.38 31.36 1a2i s VAL 37 CO 0.27 -1.71 0.00 0.59 0.00 0.00 0.00 175.10 174.25 1a2i n ASN 38 N 7.81 0.00 0.00 3.32 3.02 -1.26 0.11 115.26 128.25 1a2i n ASN 38 Ca 0.24 0.00 0.00 0.00 -0.03 0.00 0.00 54.58 54.79 1a2i n ASN 38 Cb 0.50 0.00 0.00 0.00 -0.61 0.00 0.00 39.78 39.67 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1a2i n GLY 39 N 0.00 -0.18 3.83 7.41 0.00 -1.26 -5.05 105.19 109.94 1a2i n GLY 39 Ca 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.64 1a2i n GLY 39 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1a2i s LYS 40 N -0.15 4.03 0.00 1.61 1.02 0.12 -4.96 119.74 121.41 1a2i s LYS 40 Ca 0.00 0.54 0.00 0.00 0.02 0.00 0.00 55.97 56.53 1a2i s LYS 40 Cb 0.00 -3.23 0.00 0.00 -0.52 0.00 0.00 37.83 34.08 1a2i s LYS 40 CO 0.00 0.67 0.00 -1.91 -0.92 0.00 0.00 175.35 173.19 1a2i n GLU 41 N 1.77 0.00 -2.54 1.68 2.13 -1.26 -0.90 120.64 121.51 1a2i n GLU 41 Ca -0.12 0.00 -0.17 0.00 0.66 0.00 0.00 57.16 57.53 1a2i n GLU 41 Cb 0.52 0.00 0.02 0.00 0.27 0.00 0.00 31.44 32.25 1a2i n GLU 41 CO 0.00 0.00 0.00 -0.40 -0.41 0.00 0.00 177.13 176.32 1a2i n ASP 42 N 0.00 3.09 -3.00 4.31 5.68 -1.26 -5.03 116.55 120.34 1a2i n ASP 42 Ca 0.00 -3.15 -0.01 0.00 -0.50 0.00 0.00 54.79 51.13 1a2i n ASP 42 Cb 0.00 -0.48 -0.01 0.00 -1.14 0.00 0.00 41.12 39.49 1a2i n ASP 42 CO 0.00 0.00 0.00 -1.22 -1.33 0.00 0.00 177.20 174.65 1a2i n TYR 43 N -0.34 -1.11 -4.37 2.11 4.01 -1.26 -5.02 117.16 111.18 1a2i n TYR 43 Ca 0.24 0.59 -0.18 0.00 -0.16 0.00 0.00 57.90 58.39 1a2i n TYR 43 Cb 0.77 -1.76 -0.10 0.00 -0.31 0.00 0.00 39.34 37.94 1a2i n TYR 43 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 1a2i s ARG 44 N -0.54 1.47 0.11 -0.72 0.52 -1.26 -5.13 118.95 113.41 1a2i s ARG 44 Ca -0.05 -1.79 -0.30 0.00 -0.52 0.00 0.00 55.73 53.08 1a2i s ARG 44 Cb 0.00 -0.61 -0.06 0.00 0.52 0.00 0.00 34.95 34.80 1a2i s ARG 44 CO 0.20 -0.18 1.05 0.15 0.02 0.00 0.00 175.30 176.54 1a2i s LYS 45 N -3.92 4.60 0.07 3.54 3.01 -1.26 -4.95 119.74 120.84 1a2i s LYS 45 Ca 0.34 1.59 -0.26 0.00 -1.01 0.00 0.00 55.97 56.63 1a2i s LYS 45 Cb 0.07 -3.35 -0.16 0.00 -1.01 0.00 0.00 37.83 33.38 1a2i s LYS 45 CO 0.13 0.06 1.66 0.00 0.51 0.00 0.00 175.35 177.70 1a2i n GLY 47 N -1.08 2.78 3.77 0.00 0.00 -1.26 -2.92 105.19 106.47 1a2i n GLY 47 Ca -0.09 -0.94 -0.36 0.00 0.00 0.00 0.00 46.02 44.62 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 1.96 5.36 -0.27 2.61 2.01 -1.10 -4.92 115.64 121.29 1a2i s THR 48 Ca 0.49 0.38 -0.33 0.00 0.31 0.00 0.00 61.69 62.55 1a2i s THR 48 Cb 0.20 -3.54 -0.09 0.00 0.01 0.00 0.00 72.50 69.08 1a2i s THR 48 CO -0.01 0.47 2.16 0.00 -0.69 0.00 0.00 174.62 176.54 1a2i n ALA 49 N 3.12 1.29 0.00 7.40 0.00 -1.26 0.53 120.51 131.59 1a2i n ALA 49 Ca -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 53.44 53.21 1a2i n ALA 49 Cb 0.53 -2.67 0.00 0.00 0.00 0.00 0.00 19.45 17.30 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 5.97 2.11 0.00 0.00 0.00 -1.26 -4.99 105.19 107.02 1a2i n GLY 50 Ca 0.35 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.37 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 2.61 -3.52 0.00 8.25 -1.15 -4.76 115.22 116.65 1a2i n HIS 52 Ca 0.00 -2.97 -0.27 0.00 -0.26 0.00 0.00 57.72 54.22 1a2i n HIS 52 Cb 0.00 -1.07 -0.10 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 1.12 1.66 -0.01 0.41 -0.08 -1.25 -4.43 116.55 113.96 1a2i n ASP 53 Ca 0.28 -2.93 0.03 0.00 -1.51 0.00 0.00 54.79 50.66 1a2i n ASP 53 Cb 0.35 -0.66 -0.08 0.00 2.34 0.00 0.00 41.12 43.07 1a2i n ASP 53 CO 0.00 0.00 0.00 -0.24 0.12 0.00 0.00 177.20 177.08 1a2i n SER 54 N 1.87 2.77 -3.71 1.67 2.88 -1.20 -4.85 113.62 113.05 1a2i n SER 54 Ca 0.25 0.00 -0.27 0.00 -1.33 0.00 0.00 58.87 57.52 1a2i n SER 54 Cb 0.43 1.29 -0.03 0.00 -0.75 0.00 0.00 64.21 65.16 1a2i n SER 54 CO 0.00 0.00 0.00 0.23 -1.23 0.00 0.00 175.04 174.04 1a2i n MET 55 N -1.94 -2.39 -3.48 -1.46 2.81 -1.26 -4.87 117.12 104.52 1a2i n MET 55 Ca -0.05 0.26 -0.28 0.00 -1.81 0.00 0.00 57.70 55.82 1a2i n MET 55 Cb 0.37 -4.89 -0.12 0.00 -0.71 0.00 0.00 33.22 27.88 1a2i n MET 55 CO 0.00 0.00 0.00 0.34 1.51 0.00 0.00 175.97 177.82 1a2i s ASP 56 N -2.83 2.66 0.06 7.83 2.15 -1.26 -5.01 116.67 120.27 1a2i s ASP 56 Ca 0.52 -2.52 -0.30 0.00 0.43 0.00 0.00 52.55 50.67 1a2i s ASP 56 Cb -0.29 -0.51 -0.16 0.00 -0.30 0.00 0.00 42.92 41.66 1a2i s ASP 56 CO 0.63 -0.26 1.46 0.50 -0.17 0.00 0.00 175.17 177.33 1a2i h LYS 57 N 6.56 -0.95 -3.95 4.34 3.11 -1.96 -3.11 116.57 120.62 1a2i h LYS 57 Ca 0.11 0.06 -0.52 0.00 -2.81 0.00 0.00 60.65 57.50 1a2i h LYS 57 Cb 0.94 0.21 0.03 0.00 -1.00 0.00 0.00 32.23 32.42 1a2i h LYS 57 CO 0.33 -0.63 2.48 1.63 -2.81 0.00 0.00 179.45 180.45 1a2i n LYS 58 N -4.97 1.83 0.00 1.90 5.02 -1.26 -2.90 118.16 117.78 1a2i n LYS 58 Ca -0.12 -1.68 0.00 0.00 -2.02 0.00 0.00 58.31 54.49 1a2i n LYS 58 Cb 0.41 -2.70 0.00 0.00 -0.02 0.00 0.00 35.03 32.72 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1a2i n ASP 59 N 5.82 0.00 0.00 4.39 2.03 -1.17 -5.16 116.55 122.46 1a2i n ASP 59 Ca 0.47 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.78 1a2i n ASP 59 Cb 0.27 0.18 0.00 0.00 -0.72 0.00 0.00 41.12 40.85 1a2i n ASP 59 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1a2i n LYS 60 N -2.28 0.00 -0.53 -0.67 4.81 -1.14 -5.06 118.16 113.28 1a2i n LYS 60 Ca 0.00 0.00 0.07 0.00 -0.87 0.00 0.00 58.31 57.51 1a2i n LYS 60 Cb 0.00 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.02 1a2i n LYS 60 CO 0.00 0.00 0.00 0.43 1.17 0.00 0.00 177.40 179.00 1a2i n SER 61 N 0.64 -3.20 0.10 3.14 7.64 -1.26 -2.87 113.62 117.80 1a2i n SER 61 Ca 0.00 0.38 -0.04 0.00 1.01 0.00 0.00 58.87 60.22 1a2i n SER 61 Cb 0.00 -1.72 0.15 0.00 -1.01 0.00 0.00 64.21 61.63 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2i h ALA 62 N -0.51 0.93 0.00 -0.43 0.00 -1.98 -2.29 119.26 114.98 1a2i h ALA 62 Ca -0.03 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.36 1a2i h ALA 62 Cb 0.50 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1a2i h ALA 62 CO 0.02 0.70 0.00 0.87 0.00 0.00 0.00 179.25 180.84 1a2i h LYS 63 N 0.15 0.00 -5.75 0.00 1.57 -1.86 -3.39 116.57 107.30 1a2i h LYS 63 Ca -0.00 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.46 1a2i h LYS 63 Cb 1.04 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 33.30 1a2i h LYS 63 CO 0.09 0.00 0.79 0.20 -0.57 0.00 0.00 179.45 179.96 1a2i s GLY 64 N -4.10 0.27 0.36 3.86 0.00 -0.86 -3.26 107.32 103.59 1a2i s GLY 64 Ca -0.02 -1.57 0.13 0.00 0.00 0.00 0.00 44.72 43.27 1a2i s GLY 64 CO 0.45 3.43 1.79 -1.82 0.00 0.00 0.00 173.10 176.94 1a2i h TYR 65 N 11.17 0.80 -0.00 1.90 3.20 -1.77 1.52 116.97 133.79 1a2i h TYR 65 Ca 0.11 0.03 0.00 0.00 3.14 0.00 0.00 58.73 62.00 1a2i h TYR 65 Cb 1.01 -0.24 0.00 0.00 1.54 0.00 0.00 36.73 39.04 1a2i h TYR 65 CO 1.22 0.14 0.00 0.98 -1.64 0.00 0.00 178.16 178.86 1a2i n TYR 66 N -4.66 0.00 0.61 -3.82 4.19 -1.26 -2.50 117.16 109.72 1a2i n TYR 66 Ca 0.23 -0.00 0.07 0.00 3.31 0.00 0.00 57.90 61.51 1a2i n TYR 66 Cb 0.72 0.00 0.02 0.00 0.49 0.00 0.00 39.34 40.58 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 -0.90 0.00 0.09 2.98 -0.00 0.52 -4.06 115.22 113.85 1a2i n HIS 67 Ca 0.20 0.00 0.05 0.00 0.46 0.00 0.00 57.72 58.42 1a2i n HIS 67 Cb 0.09 0.00 0.09 0.00 -0.12 0.00 0.00 29.99 30.05 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 0.22 0.56 -0.00 3.57 0.24 -0.93 -3.50 118.33 118.50 1a2i n VAL 68 Ca 0.07 -0.78 0.00 0.00 -2.04 0.00 0.00 64.34 61.59 1a2i n VAL 68 Cb 0.32 0.80 0.00 0.00 -1.47 0.00 0.00 33.84 33.49 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 0.44 5.15 0.07 7.34 2.00 -1.22 -3.71 117.12 127.19 1a2i n MET 69 Ca 0.08 -0.11 0.00 0.00 0.00 0.00 0.00 57.70 57.67 1a2i n MET 69 Cb 0.33 -0.61 0.00 0.00 0.00 0.00 0.00 33.22 32.94 1a2i n MET 69 CO 0.00 0.00 0.00 0.72 0.00 0.00 0.00 175.97 176.69 1a2i n HIS 70 N -0.77 -1.11 -1.27 2.03 -0.00 -1.26 -2.79 115.22 110.06 1a2i n HIS 70 Ca 0.00 0.20 -0.43 0.00 -0.00 0.00 0.00 57.72 57.49 1a2i n HIS 70 Cb 0.00 0.35 -0.02 0.00 -0.00 0.00 0.00 29.99 30.33 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 -3.17 -1.72 -0.04 0.41 2.03 -1.23 -3.81 116.55 109.02 1a2i n ASP 71 Ca 0.00 0.94 -0.03 0.00 0.52 0.00 0.00 54.79 56.23 1a2i n ASP 71 Cb 0.00 -0.86 -0.08 0.00 -0.72 0.00 0.00 41.12 39.46 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 72 N 1.05 1.93 -1.22 -0.67 5.02 -1.26 -4.29 118.16 118.72 1a2i n LYS 72 Ca 0.14 -0.02 -0.36 0.00 -2.02 0.00 0.00 58.31 56.05 1a2i n LYS 72 Cb 0.28 -1.26 -0.03 0.00 -0.02 0.00 0.00 35.03 34.01 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 -2.27 7.43 -4.36 4.39 2.85 -1.26 -4.83 115.26 117.20 1a2i n ASN 73 Ca -0.13 -2.54 -0.24 0.00 -0.11 0.00 0.00 54.58 51.56 1a2i n ASN 73 Cb 0.71 -1.46 -0.11 0.00 1.24 0.00 0.00 39.78 40.16 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 2.58 2.01 0.44 -0.44 -4.23 -1.26 -5.01 115.64 109.72 1a2i s THR 74 Ca 0.61 -1.95 0.24 0.00 -1.18 0.00 0.00 61.69 59.42 1a2i s THR 74 Cb 0.16 -1.93 0.27 0.00 1.34 0.00 0.00 72.50 72.33 1a2i s THR 74 CO -0.05 -0.24 2.06 0.50 -0.54 0.00 0.00 174.62 176.35 1a2i h LYS 75 N 3.25 0.00 -6.40 3.99 3.64 -2.00 -3.43 116.57 115.62 1a2i h LYS 75 Ca -0.44 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.33 1a2i h LYS 75 Cb 1.21 0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 32.89 1a2i h LYS 75 CO 0.50 0.13 -0.73 -0.06 -2.27 0.00 0.00 179.45 177.02 1a2i s PHE 76 N -4.34 2.57 0.05 1.91 0.08 -1.26 -5.08 117.98 111.92 1a2i s PHE 76 Ca -0.03 -0.25 -0.30 0.00 0.12 0.00 0.00 56.93 56.46 1a2i s PHE 76 Cb 0.14 -1.22 -0.08 0.00 -0.57 0.00 0.00 43.02 41.28 1a2i s PHE 76 CO 0.61 0.55 1.74 0.15 -0.10 0.00 0.00 175.22 178.17 1a2i s LYS 77 N -3.01 4.17 0.34 0.44 -0.14 -1.26 -4.98 119.74 115.30 1a2i s LYS 77 Ca 0.26 2.41 0.01 0.00 -1.36 0.00 0.00 55.97 57.29 1a2i s LYS 77 Cb -0.08 -3.75 -0.03 0.00 -1.68 0.00 0.00 37.83 32.29 1a2i s LYS 77 CO 0.15 -0.81 0.53 0.45 -0.76 0.00 0.00 175.35 174.91 1a2i s SER 78 N 2.95 6.28 0.05 2.83 0.15 -1.26 -4.85 113.70 119.84 1a2i s SER 78 Ca 0.78 0.39 -0.14 0.00 0.70 0.00 0.00 55.95 57.68 1a2i s SER 78 Cb -0.40 -1.99 -0.05 0.00 -1.71 0.00 0.00 66.02 61.86 1a2i s SER 78 CO 0.34 -0.28 1.22 0.00 1.20 0.00 0.00 173.24 175.73 1a2i h VAL 80 N -0.26 1.22 0.14 0.00 2.07 -1.71 -0.04 116.25 117.67 1a2i h VAL 80 Ca 0.01 -0.78 0.01 0.00 0.82 0.00 0.00 66.70 66.75 1a2i h VAL 80 Cb 0.29 0.64 -0.05 0.00 -1.52 0.00 0.00 31.29 30.65 1a2i h VAL 80 CO -0.16 0.30 -0.52 1.23 0.02 0.00 0.00 177.57 178.44 1a2i h GLY 81 N 0.97 -1.14 0.94 2.17 0.00 -1.38 1.56 103.07 106.19 1a2i h GLY 81 Ca 0.18 0.63 -0.02 0.00 0.00 0.00 0.00 47.33 48.12 1a2i h GLY 81 CO -0.00 -0.27 0.16 0.00 0.00 0.00 0.00 176.54 176.42 1a2i h HIS 83 N 0.51 0.53 -0.82 0.00 3.86 -0.36 0.47 115.15 119.34 1a2i h HIS 83 Ca 0.13 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.46 1a2i h HIS 83 Cb 0.20 -0.13 -0.05 0.00 1.06 0.00 0.00 27.41 28.48 1a2i h HIS 83 CO 0.00 0.13 0.53 0.28 0.86 0.00 0.00 177.93 179.73 1a2i h VAL 84 N 0.49 1.00 -0.03 2.45 2.07 0.27 1.36 116.25 123.87 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 0.49 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1a2i h VAL 84 CO -0.34 0.15 -0.83 -0.33 0.02 0.00 0.00 177.57 176.25 1a2i h GLU 85 N 0.83 0.30 0.12 1.57 4.39 -0.04 0.30 114.58 122.07 1a2i h GLU 85 Ca 0.36 -0.29 -0.01 0.00 0.34 0.00 0.00 59.36 59.76 1a2i h GLU 85 Cb 0.32 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.05 1a2i h GLU 85 CO -0.14 0.97 -0.06 0.28 -1.16 0.00 0.00 179.01 178.91 1a2i h VAL 86 N 0.19 0.96 -0.17 3.13 2.07 0.17 -3.23 116.25 119.37 1a2i h VAL 86 Ca -0.04 -1.24 -0.06 0.00 0.82 0.00 0.00 66.70 66.17 1a2i h VAL 86 Cb 1.43 1.64 -0.01 0.00 -1.52 0.00 0.00 31.29 32.82 1a2i h VAL 86 CO 0.13 0.26 -0.17 0.00 0.02 0.00 0.00 177.57 177.81 1a2i h ALA 87 N -0.22 1.40 -0.42 1.67 0.00 0.16 -3.45 119.26 118.40 1a2i h ALA 87 Ca -0.02 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.64 1a2i h ALA 87 Cb 0.55 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1a2i h ALA 87 CO 0.03 0.42 0.00 0.41 0.00 0.00 0.00 179.25 180.11 1a2i n GLY 88 N -0.72 0.68 2.36 0.00 0.00 0.11 -1.25 105.19 106.36 1a2i n GLY 88 Ca -0.01 0.73 -0.22 0.00 0.00 0.00 0.00 46.02 46.53 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 7.65 2.80 0.35 4.61 0.00 -1.26 -4.80 120.51 129.86 1a2i n ALA 89 Ca 0.00 -3.78 0.04 0.00 0.00 0.00 0.00 53.44 49.70 1a2i n ALA 89 Cb 0.00 -0.86 -0.03 0.00 0.00 0.00 0.00 19.45 18.56 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 0.45 0.59 0.00 0.00 2.03 -0.38 -5.01 116.55 114.23 1a2i n ASP 90 Ca 0.26 -0.79 0.00 0.00 0.52 0.00 0.00 54.79 54.78 1a2i n ASP 90 Cb 0.56 0.83 0.00 0.00 -0.72 0.00 0.00 41.12 41.79 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1a2i n ALA 91 N -0.89 0.00 -0.36 -1.67 0.00 -1.26 -4.14 120.51 112.19 1a2i n ALA 91 Ca 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 53.44 53.37 1a2i n ALA 91 Cb 0.13 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.52 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i h ALA 92 N -0.27 -0.40 -0.16 0.00 0.00 -1.95 1.59 119.26 118.07 1a2i h ALA 92 Ca 0.00 0.14 -0.05 0.00 0.00 0.00 0.00 54.91 55.00 1a2i h ALA 92 Cb 0.00 1.23 -0.01 0.00 0.00 0.00 0.00 17.79 19.01 1a2i h ALA 92 CO 0.00 -0.89 -0.14 0.87 0.00 0.00 0.00 179.25 179.09 1a2i h LYS 93 N -0.06 0.25 0.00 0.00 1.57 -1.89 0.84 116.57 117.27 1a2i h LYS 93 Ca 0.19 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.91 1a2i h LYS 93 Cb 0.48 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.76 1a2i h LYS 93 CO -0.89 0.40 0.00 1.17 -0.57 0.00 0.00 179.45 179.56 1a2i n LYS 94 N -4.26 0.04 0.00 3.15 0.00 0.49 0.26 118.16 117.84 1a2i n LYS 94 Ca -0.01 0.27 0.00 0.00 0.00 0.00 0.00 58.31 58.58 1a2i n LYS 94 Cb 0.28 -1.50 0.00 0.00 0.00 0.00 0.00 35.03 33.81 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1a2i n LYS 95 N -1.46 2.28 -0.02 1.64 4.81 0.16 -3.42 118.16 122.16 1a2i n LYS 95 Ca 0.03 -0.19 0.02 0.00 -0.87 0.00 0.00 58.31 57.31 1a2i n LYS 95 Cb 0.13 -0.62 -0.07 0.00 0.02 0.00 0.00 35.03 34.49 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 2.97 -0.05 3.14 9.92 0.27 -3.30 116.55 129.12 1a2i n ASP 96 Ca 0.00 0.00 -0.05 0.00 -0.53 0.00 0.00 54.79 54.21 1a2i n ASP 96 Cb 0.03 1.19 -0.09 0.00 -0.64 0.00 0.00 41.12 41.62 1a2i n ASP 96 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1a2i n LEU 97 N -1.96 0.09 -0.33 0.64 4.77 0.74 -1.70 117.00 119.25 1a2i n LEU 97 Ca -0.05 -0.00 0.06 0.00 -0.03 0.00 0.00 56.01 55.99 1a2i n LEU 97 Cb 0.39 0.25 0.09 0.00 -2.33 0.00 0.00 43.42 41.82 1a2i n LEU 97 CO 0.18 0.28 0.42 0.35 -1.33 0.00 0.00 177.39 177.30 1a2i n THR 98 N -2.42 1.20 -2.43 -5.08 -2.24 -1.04 -4.74 114.28 97.54 1a2i n THR 98 Ca -0.18 -1.55 -0.38 0.00 -2.27 0.00 0.00 64.05 59.68 1a2i n THR 98 Cb 0.85 0.07 -0.03 0.00 -2.10 0.00 0.00 70.33 69.11 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 -2.25 2.83 -0.15 3.38 0.00 -1.21 -4.70 107.32 105.22 1a2i s GLY 99 Ca 0.22 0.83 -0.21 0.00 0.00 0.00 0.00 44.72 45.57 1a2i s GLY 99 CO 0.00 1.32 0.42 0.00 0.00 0.00 0.00 173.10 174.84 1a2i s LYS 101 N -2.15 1.80 -0.17 0.00 2.20 -1.26 -4.65 119.74 115.51 1a2i s LYS 101 Ca -0.18 -0.54 -0.00 0.00 -0.36 0.00 0.00 55.97 54.89 1a2i s LYS 101 Cb 0.00 -1.51 -0.00 0.00 -1.51 0.00 0.00 37.83 34.81 1a2i s LYS 101 CO 0.51 0.15 0.14 1.17 -0.36 0.00 0.00 175.35 176.96 1a2i n LYS 102 N 3.44 -0.86 -2.94 4.03 3.00 -1.18 -4.99 118.16 118.66 1a2i n LYS 102 Ca -0.20 0.13 -0.10 0.00 -0.00 0.00 0.00 58.31 58.13 1a2i n LYS 102 Cb 0.53 -2.84 -0.03 0.00 0.00 0.00 0.00 35.03 32.69 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.40 176.27 1a2i n SER 103 N -1.39 1.46 0.11 3.14 3.41 0.48 -4.77 113.62 116.06 1a2i n SER 103 Ca -0.04 -1.83 -0.03 0.00 -0.26 0.00 0.00 58.87 56.72 1a2i n SER 103 Cb 0.52 0.32 0.08 0.00 -0.26 0.00 0.00 64.21 64.88 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 -1.59 -3.34 116.57 117.76 1a2i h LYS 104 Ca -0.13 -0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.33 1a2i h LYS 104 Cb 0.46 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.12 1a2i h LYS 104 CO 0.21 0.73 -0.13 0.00 -1.08 0.00 0.00 179.45 179.19 1a2i s HIS 106 N -1.56 3.43 0.00 0.00 3.76 -1.25 -4.55 115.29 115.11 1a2i s HIS 106 Ca -0.04 0.30 0.00 0.00 -0.15 0.00 0.00 55.06 55.17 1a2i s HIS 106 Cb 0.01 -1.79 0.00 0.00 1.11 0.00 0.00 32.58 31.90 1a2i s HIS 106 CO 0.05 0.61 0.32 0.39 -0.85 0.00 0.00 174.74 175.27