#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 3.57 0.64 0.00 0.04 -1.26 -5.05 135.00 132.94 1a2i s PRO 2 Ca 0.00 1.25 -0.07 0.00 0.04 0.00 0.00 61.00 62.22 1a2i s PRO 2 Cb 0.00 -2.07 0.03 0.00 0.04 0.00 0.00 34.50 32.50 1a2i s PRO 2 CO 0.00 -0.61 0.97 0.15 0.04 0.00 0.00 177.00 177.54 1a2i s LYS 3 N -3.72 2.66 0.74 4.56 1.02 -1.26 -5.04 119.74 118.69 1a2i s LYS 3 Ca 0.65 -0.03 -0.14 0.00 0.02 0.00 0.00 55.97 56.47 1a2i s LYS 3 Cb -0.16 -2.20 0.04 0.00 -0.52 0.00 0.00 37.83 34.99 1a2i s LYS 3 CO 0.29 -0.93 1.16 0.00 -0.92 0.00 0.00 175.35 174.95 1a2i s ALA 4 N -3.13 2.15 0.90 5.17 0.00 -1.26 -5.01 121.76 120.58 1a2i s ALA 4 Ca 0.57 0.68 -0.12 0.00 0.00 0.00 0.00 51.96 53.09 1a2i s ALA 4 Cb -0.11 -3.40 0.13 0.00 0.00 0.00 0.00 23.12 19.74 1a2i s ALA 4 CO 0.46 -1.81 1.13 -1.25 0.00 0.00 0.00 175.76 174.29 1a2i s PRO 5 N -4.16 1.27 1.23 0.00 0.04 -1.26 -5.03 135.00 127.09 1a2i s PRO 5 Ca 0.70 0.33 -0.18 0.00 0.04 0.00 0.00 61.00 61.89 1a2i s PRO 5 Cb -0.25 -1.85 0.26 0.00 0.04 0.00 0.00 34.50 32.70 1a2i s PRO 5 CO 0.47 -2.12 0.59 0.00 0.04 0.00 0.00 177.00 175.98 1a2i n ALA 6 N -3.72 -3.44 -1.98 8.56 0.00 -1.26 -4.80 120.51 113.87 1a2i n ALA 6 Ca 0.07 -1.44 -0.22 0.00 0.00 0.00 0.00 53.44 51.85 1a2i n ALA 6 Cb 0.59 -1.49 0.04 0.00 0.00 0.00 0.00 19.45 18.59 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 -2.39 5.22 -0.10 0.00 1.47 -1.26 -4.45 116.67 115.16 1a2i s ASP 7 Ca 0.58 0.07 0.00 0.00 1.18 0.00 0.00 52.55 54.37 1a2i s ASP 7 Cb -0.14 -0.92 0.00 0.00 -0.34 0.00 0.00 42.92 41.52 1a2i s ASP 7 CO 0.55 -1.20 0.00 0.61 0.68 0.00 0.00 175.17 175.81 1a2i n GLY 8 N -2.43 0.37 3.55 2.12 0.00 -1.25 -4.96 105.19 102.59 1a2i n GLY 8 Ca 0.08 -0.92 -0.40 0.00 0.00 0.00 0.00 46.02 44.79 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 -0.28 3.23 -0.03 0.99 1.98 -1.08 -4.88 118.68 118.61 1a2i s LEU 9 Ca 0.00 -0.04 -0.01 0.00 -2.89 0.00 0.00 54.13 51.19 1a2i s LEU 9 Cb 0.00 -2.54 -0.04 0.00 0.66 0.00 0.00 46.19 44.27 1a2i s LEU 9 CO 0.00 -2.13 0.04 -0.75 -1.89 0.00 0.00 176.35 171.62 1a2i s LYS 10 N 6.44 3.00 -0.23 1.98 2.20 -1.26 -0.02 119.74 131.84 1a2i s LYS 10 Ca 0.52 -0.48 0.02 0.00 -0.36 0.00 0.00 55.97 55.68 1a2i s LYS 10 Cb -0.10 -2.81 0.05 0.00 -1.51 0.00 0.00 37.83 33.45 1a2i s LYS 10 CO 0.18 0.66 -0.10 0.00 -0.36 0.00 0.00 175.35 175.73 1a2i s MET 11 N -1.44 2.06 -0.90 4.03 0.23 0.48 -4.96 119.30 118.81 1a2i s MET 11 Ca 0.19 -1.08 0.00 0.00 -1.03 0.00 0.00 55.69 53.77 1a2i s MET 11 Cb -0.12 -2.66 0.30 0.00 -1.53 0.00 0.00 34.83 30.82 1a2i s MET 11 CO 0.09 -0.52 1.28 -1.91 -2.03 0.00 0.00 175.02 171.93 1a2i n GLU 12 N 4.58 3.96 0.00 3.16 0.00 -1.26 -2.60 120.64 128.47 1a2i n GLU 12 Ca -0.14 -4.64 0.11 0.00 0.00 0.00 0.00 57.16 52.49 1a2i n GLU 12 Cb 0.44 -2.41 -0.02 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 0.83 4.11 -2.51 4.31 0.00 -1.26 -4.96 120.51 121.03 1a2i n ALA 13 Ca 0.31 -0.50 -0.25 0.00 0.00 0.00 0.00 53.44 52.99 1a2i n ALA 13 Cb 0.35 -0.88 -0.08 0.00 0.00 0.00 0.00 19.45 18.83 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 -3.07 0.67 -0.77 0.00 -4.23 -1.26 -5.00 115.64 101.98 1a2i s THR 14 Ca 0.07 -2.00 0.12 0.00 -1.18 0.00 0.00 61.69 58.70 1a2i s THR 14 Cb 0.16 -2.40 0.11 0.00 1.34 0.00 0.00 72.50 71.71 1a2i s THR 14 CO 0.82 0.00 1.37 1.17 -0.54 0.00 0.00 174.62 177.44 1a2i n LYS 15 N -0.88 0.06 -3.89 3.99 4.81 -1.26 -4.06 118.16 116.92 1a2i n LYS 15 Ca -0.06 0.44 -0.30 0.00 -0.87 0.00 0.00 58.31 57.52 1a2i n LYS 15 Cb 0.65 -1.65 -0.15 0.00 0.02 0.00 0.00 35.03 33.90 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 -3.15 1.21 0.69 1.64 -1.52 -1.26 -5.12 119.66 112.15 1a2i s GLN 16 Ca 0.02 -1.37 -0.11 0.00 -1.95 0.00 0.00 55.36 51.95 1a2i s GLN 16 Cb 0.05 -2.60 0.01 0.00 -0.22 0.00 0.00 33.01 30.25 1a2i s GLN 16 CO 0.18 -0.88 1.06 -1.25 -0.25 0.00 0.00 175.29 174.14 1a2i s PRO 17 N 1.29 2.94 0.01 2.91 0.04 -1.26 -4.82 135.00 136.11 1a2i s PRO 17 Ca 0.07 0.96 -0.01 0.00 0.04 0.00 0.00 61.00 62.05 1a2i s PRO 17 Cb -0.18 -1.99 -0.01 0.00 0.04 0.00 0.00 34.50 32.35 1a2i s PRO 17 CO -0.14 -1.10 0.01 0.08 0.04 0.00 0.00 177.00 175.89 1a2i s VAL 18 N -3.04 0.09 -0.23 -0.36 1.01 -1.07 -4.83 120.40 111.98 1a2i s VAL 18 Ca 0.58 -0.74 -0.02 0.00 0.00 0.00 0.00 61.98 61.80 1a2i s VAL 18 Cb -0.14 -0.26 0.01 0.00 0.00 0.00 0.00 36.38 35.99 1a2i s VAL 18 CO 0.55 -0.41 -0.07 -0.69 0.00 0.00 0.00 175.10 174.48 1a2i s VAL 19 N -1.24 2.96 0.28 2.92 1.01 -1.26 -0.38 120.40 124.69 1a2i s VAL 19 Ca -0.14 -0.83 0.08 0.00 0.00 0.00 0.00 61.98 61.09 1a2i s VAL 19 Cb -0.08 -2.42 -0.03 0.00 0.00 0.00 0.00 36.38 33.84 1a2i s VAL 19 CO -0.00 0.32 0.19 0.12 0.00 0.00 0.00 175.10 175.72 1a2i s PHE 20 N 1.38 2.99 0.00 5.22 5.36 0.97 -4.90 117.98 129.00 1a2i s PHE 20 Ca 0.03 -0.18 0.00 0.00 -0.96 0.00 0.00 56.93 55.82 1a2i s PHE 20 Cb -0.15 -1.48 -0.00 0.00 -0.34 0.00 0.00 43.02 41.05 1a2i s PHE 20 CO -0.05 0.45 -0.01 -0.80 -1.46 0.00 0.00 175.22 173.34 1a2i s ASN 21 N -3.86 0.14 0.06 6.13 -0.87 -1.26 -2.63 114.94 112.64 1a2i s ASN 21 Ca 0.35 -0.09 0.22 0.00 -1.57 0.00 0.00 52.86 51.77 1a2i s ASN 21 Cb -0.07 0.00 -0.17 0.00 -0.02 0.00 0.00 41.25 40.99 1a2i s ASN 21 CO 0.25 -0.03 0.75 1.41 -2.57 0.00 0.00 177.10 176.91 1a2i n HIS 22 N 2.85 0.34 1.85 2.20 8.25 -1.26 -3.77 115.22 125.67 1a2i n HIS 22 Ca -0.14 0.10 0.16 0.00 -0.26 0.00 0.00 57.72 57.58 1a2i n HIS 22 Cb 0.59 -0.61 0.90 0.00 1.12 0.00 0.00 29.99 31.99 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 -2.31 0.00 -0.08 0.41 7.64 -1.26 -2.96 113.62 115.06 1a2i n SER 23 Ca -0.02 -0.79 -0.11 0.00 1.01 0.00 0.00 58.87 58.96 1a2i n SER 23 Cb 0.53 -0.07 -0.09 0.00 -1.01 0.00 0.00 64.21 63.58 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 -1.07 1.02 -0.96 0.44 -1.04 -1.25 -4.46 114.28 106.96 1a2i n THR 24 Ca 0.22 -0.45 -0.23 0.00 -2.04 0.00 0.00 64.05 61.55 1a2i n THR 24 Cb 0.14 -1.00 0.12 0.00 -1.82 0.00 0.00 70.33 67.77 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 -2.89 2.61 -0.17 -1.42 8.25 -1.20 -4.42 115.22 115.97 1a2i n HIS 25 Ca -0.30 -1.96 -0.06 0.00 -0.26 0.00 0.00 57.72 55.15 1a2i n HIS 25 Cb 0.87 -0.98 0.10 0.00 1.12 0.00 0.00 29.99 31.10 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 1.14 0.96 0.00 -0.41 1.57 -1.75 -1.07 116.57 117.01 1a2i h LYS 26 Ca 0.53 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 1a2i h LYS 26 Cb 2.04 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 34.24 1a2i h LYS 26 CO 1.05 0.92 0.00 0.43 -0.57 0.00 0.00 179.45 181.28 1a2i n SER 27 N -4.21 0.30 -4.81 0.86 7.64 -1.26 -4.70 113.62 107.44 1a2i n SER 27 Ca 0.03 0.56 -0.38 0.00 1.01 0.00 0.00 58.87 60.09 1a2i n SER 27 Cb 0.30 -0.63 -0.06 0.00 -1.01 0.00 0.00 64.21 62.81 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 4.76 0.29 0.44 1.01 -0.41 -5.04 120.40 118.34 1a2i s VAL 28 Ca 0.08 1.19 -0.29 0.00 0.00 0.00 0.00 61.98 62.95 1a2i s VAL 28 Cb 0.12 -3.88 -0.10 0.00 0.00 0.00 0.00 36.38 32.52 1a2i s VAL 28 CO 0.39 0.54 1.19 -0.54 0.00 0.00 0.00 175.10 176.69 1a2i s LYS 29 N -1.14 4.51 0.44 2.72 1.02 -1.26 -4.90 119.74 121.13 1a2i s LYS 29 Ca 0.29 1.97 0.12 0.00 0.02 0.00 0.00 55.97 58.37 1a2i s LYS 29 Cb -0.19 -3.15 0.99 0.00 -0.52 0.00 0.00 37.83 34.96 1a2i s LYS 29 CO 0.19 0.02 2.04 0.00 -0.92 0.00 0.00 175.35 176.67 1a2i n GLY 31 N -1.26 -1.04 0.11 0.00 0.00 -1.26 -0.19 105.19 101.55 1a2i n GLY 31 Ca -0.01 -0.13 -0.15 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 -0.89 -3.32 116.42 116.07 1a2i h ASP 32 Ca 0.00 -0.43 -0.18 0.00 -0.39 0.00 0.00 57.03 56.02 1a2i h ASP 32 Cb 0.18 -0.14 -0.03 0.00 0.68 0.00 0.00 39.33 40.02 1a2i h ASP 32 CO 0.00 1.31 -1.49 0.00 -1.61 0.00 0.00 179.24 177.45 1a2i n HIS 34 N -4.08 1.35 -1.34 0.00 8.25 0.74 -4.93 115.22 115.21 1a2i n HIS 34 Ca -0.27 -2.20 -0.39 0.00 -0.26 0.00 0.00 57.72 54.61 1a2i n HIS 34 Cb 0.60 -1.92 0.02 0.00 1.12 0.00 0.00 29.99 29.80 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 3.42 -1.92 -2.48 4.41 1.44 -1.25 -4.56 115.22 114.27 1a2i n HIS 35 Ca 0.56 0.48 -0.41 0.00 -2.01 0.00 0.00 57.72 56.34 1a2i n HIS 35 Cb 0.38 -1.81 -0.04 0.00 0.12 0.00 0.00 29.99 28.65 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 -1.39 4.56 -0.22 -1.40 0.04 -1.26 -4.88 135.00 130.45 1a2i s PRO 36 Ca 0.61 1.74 -0.01 0.00 0.04 0.00 0.00 61.00 63.39 1a2i s PRO 36 Cb -0.50 -3.28 0.06 0.00 0.04 0.00 0.00 34.50 30.81 1a2i s PRO 36 CO 0.61 0.01 -0.01 0.08 0.04 0.00 0.00 177.00 177.73 1a2i s VAL 37 N -0.04 1.06 0.00 -0.36 1.01 -1.26 -4.68 120.40 116.13 1a2i s VAL 37 Ca 0.51 -0.92 0.00 0.00 0.00 0.00 0.00 61.98 61.57 1a2i s VAL 37 Cb -0.30 -1.44 0.00 0.00 0.00 0.00 0.00 36.38 34.64 1a2i s VAL 37 CO 0.34 -0.16 0.00 -3.20 0.00 0.00 0.00 175.10 172.08 1a2i n ASN 38 N 4.85 0.00 0.00 3.32 5.15 -1.26 -3.19 115.26 124.12 1a2i n ASN 38 Ca -0.10 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.88 1a2i n ASN 38 Cb 0.45 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.70 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 0.80 3.27 8.20 0.00 -1.26 -5.06 105.19 109.14 1a2i n GLY 39 Ca 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.59 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 -0.49 2.75 -0.54 1.61 -2.85 -1.19 -5.03 119.74 114.00 1a2i s LYS 40 Ca 0.00 -1.68 -0.24 0.00 -1.00 0.00 0.00 55.97 53.06 1a2i s LYS 40 Cb 0.00 -4.09 0.04 0.00 -2.06 0.00 0.00 37.83 31.72 1a2i s LYS 40 CO 0.00 -1.22 0.90 -2.00 0.10 0.00 0.00 175.35 173.13 1a2i s GLU 41 N 1.49 3.32 0.36 1.78 2.12 -1.26 -4.03 118.70 122.49 1a2i s GLU 41 Ca 0.04 -0.30 0.05 0.00 0.36 0.00 0.00 54.97 55.13 1a2i s GLU 41 Cb -0.27 -4.04 -0.03 0.00 0.26 0.00 0.00 34.13 30.05 1a2i s GLU 41 CO 0.02 -1.42 0.21 0.34 -0.54 0.00 0.00 175.26 173.86 1a2i s ASP 42 N 2.75 2.16 -0.19 -1.70 2.15 -1.26 -5.12 116.67 115.47 1a2i s ASP 42 Ca 0.29 -1.72 -0.05 0.00 0.43 0.00 0.00 52.55 51.51 1a2i s ASP 42 Cb -0.13 0.55 -0.02 0.00 -0.30 0.00 0.00 42.92 43.01 1a2i s ASP 42 CO 0.19 -1.01 -0.01 -0.31 -0.17 0.00 0.00 175.17 173.86 1a2i s TYR 43 N -3.36 3.03 0.36 -5.34 2.02 -1.26 -4.90 117.35 107.90 1a2i s TYR 43 Ca 0.33 -0.45 -0.14 0.00 -0.37 0.00 0.00 57.07 56.44 1a2i s TYR 43 Cb 0.02 -2.05 0.04 0.00 -0.40 0.00 0.00 41.96 39.57 1a2i s TYR 43 CO 0.21 -0.21 0.71 -0.98 -1.57 0.00 0.00 175.55 173.71 1a2i s ARG 44 N 0.86 2.10 -0.02 -0.62 3.03 -1.26 -5.14 118.95 117.90 1a2i s ARG 44 Ca 0.00 -1.45 -0.26 0.00 2.03 0.00 0.00 55.73 56.06 1a2i s ARG 44 Cb -0.14 0.58 -0.04 0.00 -1.03 0.00 0.00 34.95 34.32 1a2i s ARG 44 CO 0.02 -0.96 0.80 0.15 -1.13 0.00 0.00 175.30 174.18 1a2i s LYS 45 N -2.69 4.49 0.17 3.89 3.01 -1.26 -4.95 119.74 122.41 1a2i s LYS 45 Ca 0.18 1.09 -0.14 0.00 -1.01 0.00 0.00 55.97 56.09 1a2i s LYS 45 Cb -0.04 -3.44 0.10 0.00 -1.01 0.00 0.00 37.83 33.44 1a2i s LYS 45 CO 0.13 0.07 1.79 0.00 0.51 0.00 0.00 175.35 177.84 1a2i n GLY 47 N -1.24 2.99 3.75 0.00 0.00 -1.26 -2.87 105.19 106.55 1a2i n GLY 47 Ca 0.03 -1.11 -0.37 0.00 0.00 0.00 0.00 46.02 44.57 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 1.48 5.24 -0.43 2.61 2.01 -0.96 -4.91 115.64 120.68 1a2i s THR 48 Ca 0.60 0.69 -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 0.00 174.62 176.65 1a2i n ALA 49 N 3.31 1.08 0.00 7.40 0.00 -1.26 0.73 120.51 131.77 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 1.56 0.00 0.00 0.00 -1.26 -5.01 105.19 106.66 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 2.83 -3.51 0.00 8.25 -1.14 -4.73 115.22 116.91 1a2i n HIS 52 Ca 0.00 -3.01 -0.27 0.00 -0.26 0.00 0.00 57.72 54.18 1a2i n HIS 52 Cb 0.00 -1.03 -0.09 0.00 1.12 0.00 0.00 29.99 29.99 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 0.70 2.05 -0.10 0.41 2.03 -1.25 -4.35 116.55 116.04 1a2i n ASP 53 Ca 0.33 -3.03 -0.12 0.00 0.52 0.00 0.00 54.79 52.49 1a2i n ASP 53 Cb 0.33 -0.67 -0.13 0.00 -0.72 0.00 0.00 41.12 39.94 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 1.66 1.18 -3.05 1.67 3.41 -1.18 -4.85 113.62 112.45 1a2i n SER 54 Ca 0.25 -0.05 -0.20 0.00 -0.26 0.00 0.00 58.87 58.61 1a2i n SER 54 Cb 0.43 0.42 0.00 0.00 -0.26 0.00 0.00 64.21 64.80 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 -2.88 -3.37 -0.11 4.33 2.81 -1.26 -4.82 117.12 111.82 1a2i n MET 55 Ca -0.34 0.59 -0.19 0.00 -1.81 0.00 0.00 57.70 55.95 1a2i n MET 55 Cb 1.03 -5.30 -0.09 0.00 -0.71 0.00 0.00 33.22 28.15 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 -2.21 2.01 0.00 7.83 -0.08 -1.26 -4.97 116.55 117.87 1a2i n ASP 56 Ca -0.07 0.06 0.00 0.00 -1.51 0.00 0.00 54.79 53.27 1a2i n ASP 56 Cb 0.58 -0.49 0.00 0.00 2.34 0.00 0.00 41.12 43.55 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 -3.53 0.00 -0.80 -0.67 4.81 -1.26 -4.54 118.16 112.17 1a2i n LYS 57 Ca -0.41 0.00 -0.28 0.00 -0.87 0.00 0.00 58.31 56.75 1a2i n LYS 57 Cb 0.87 0.00 -0.03 0.00 0.02 0.00 0.00 35.03 35.88 1a2i n LYS 57 CO 0.00 0.00 0.00 1.17 1.17 0.00 0.00 177.40 179.74 1a2i n LYS 58 N 0.00 1.61 -3.64 1.64 4.81 -1.26 -4.67 118.16 116.64 1a2i n LYS 58 Ca 0.00 -1.48 -0.02 0.00 -0.87 0.00 0.00 58.31 55.93 1a2i n LYS 58 Cb 0.00 -2.57 -0.01 0.00 0.02 0.00 0.00 35.03 32.47 1a2i n LYS 58 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 1a2i s ASP 59 N 4.25 -0.15 -0.15 3.14 1.11 -1.26 -5.17 116.67 118.43 1a2i s ASP 59 Ca 0.43 -0.18 -0.12 0.00 0.18 0.00 0.00 52.55 52.86 1a2i s ASP 59 Cb 0.11 0.29 0.04 0.00 1.07 0.00 0.00 42.92 44.44 1a2i s ASP 59 CO 0.04 -0.53 0.39 -0.54 1.18 0.00 0.00 175.17 175.71 1a2i s LYS 60 N -2.80 0.43 0.00 8.23 3.01 -1.26 -4.78 119.74 122.58 1a2i s LYS 60 Ca 0.12 0.61 0.00 0.00 -1.01 0.00 0.00 55.97 55.69 1a2i s LYS 60 Cb 0.01 0.14 0.00 0.00 -1.01 0.00 0.00 37.83 36.97 1a2i s LYS 60 CO -0.03 -0.09 0.00 0.45 0.51 0.00 0.00 175.35 176.20 1a2i n SER 61 N 3.30 0.00 0.00 2.83 2.88 -1.26 -5.01 113.62 116.36 1a2i n SER 61 Ca -0.16 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.38 1a2i n SER 61 Cb 0.57 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.03 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 0.28 -1.46 0.00 -1.26 -4.92 120.51 113.16 1a2i n ALA 62 Ca 0.00 0.00 0.13 0.00 0.00 0.00 0.00 53.44 53.57 1a2i n ALA 62 Cb 0.00 0.00 0.60 0.00 0.00 0.00 0.00 19.45 20.05 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 -5.73 0.00 1.57 -1.96 -3.40 116.57 107.05 1a2i h LYS 63 Ca 0.00 0.00 -0.31 0.00 -1.87 0.00 0.00 60.65 58.47 1a2i h LYS 63 Cb 0.00 0.00 -0.04 0.00 0.08 0.00 0.00 32.23 32.27 1a2i h LYS 63 CO 0.00 0.00 0.81 0.20 -0.57 0.00 0.00 179.45 179.89 1a2i s GLY 64 N -3.64 0.10 0.32 3.86 0.00 -1.26 -3.13 107.32 103.56 1a2i s GLY 64 Ca 0.01 -1.27 0.07 0.00 0.00 0.00 0.00 44.72 43.53 1a2i s GLY 64 CO 0.32 3.54 1.78 -1.82 0.00 0.00 0.00 173.10 176.93 1a2i h TYR 65 N 12.21 1.02 -0.00 1.90 3.20 -1.77 1.22 116.97 134.74 1a2i h TYR 65 Ca 0.02 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.92 1a2i h TYR 65 Cb 1.04 -0.31 0.00 0.00 1.54 0.00 0.00 36.73 39.00 1a2i h TYR 65 CO 1.18 0.21 -0.00 0.98 -1.64 0.00 0.00 178.16 178.89 1a2i n TYR 66 N -4.75 0.00 0.55 -3.82 4.19 -1.26 -2.66 117.16 109.41 1a2i n TYR 66 Ca 0.23 0.00 0.10 0.00 3.31 0.00 0.00 57.90 61.55 1a2i n TYR 66 Cb 0.60 -0.05 -0.14 0.00 0.49 0.00 0.00 39.34 40.25 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 -1.01 0.00 -0.16 2.98 -0.00 0.41 -3.88 115.22 113.56 1a2i n HIS 67 Ca 0.22 0.00 0.10 0.00 0.46 0.00 0.00 57.72 58.50 1a2i n HIS 67 Cb 0.14 -0.21 0.24 0.00 -0.12 0.00 0.00 29.99 30.04 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 -1.81 0.87 0.08 3.57 0.24 -0.68 -2.84 118.33 117.75 1a2i n VAL 68 Ca 0.01 -0.94 0.01 0.00 -2.04 0.00 0.00 64.34 61.38 1a2i n VAL 68 Cb 0.42 0.62 -0.01 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 1.22 5.77 0.10 7.34 2.81 -1.21 -3.74 117.12 129.40 1a2i n MET 69 Ca 0.19 -0.06 0.00 0.00 -1.81 0.00 0.00 57.70 56.02 1a2i n MET 69 Cb 0.54 -0.62 0.00 0.00 -0.71 0.00 0.00 33.22 32.43 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 -0.93 -1.62 -1.39 2.03 8.25 -1.25 -3.11 115.22 117.19 1a2i n HIS 70 Ca 0.00 0.29 -0.54 0.00 -0.26 0.00 0.00 57.72 57.21 1a2i n HIS 70 Cb 0.03 0.50 -0.08 0.00 1.12 0.00 0.00 29.99 31.56 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 -3.20 0.33 -0.06 0.41 -0.08 -1.13 -3.74 116.55 109.08 1a2i n ASP 71 Ca 0.00 1.03 -0.08 0.00 -1.51 0.00 0.00 54.79 54.23 1a2i n ASP 71 Cb 0.00 -0.80 -0.15 0.00 2.34 0.00 0.00 41.12 42.51 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 2.02 0.67 -1.33 -0.67 4.01 -1.26 -4.54 118.16 117.06 1a2i n LYS 72 Ca 0.21 0.09 -0.38 0.00 -0.51 0.00 0.00 58.31 57.71 1a2i n LYS 72 Cb 0.03 -1.62 -0.02 0.00 -0.51 0.00 0.00 35.03 32.90 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 -2.82 4.86 -4.30 4.39 4.13 -1.26 -4.80 115.26 115.45 1a2i n ASN 73 Ca -0.25 -2.65 -0.18 0.00 1.68 0.00 0.00 54.58 53.18 1a2i n ASN 73 Cb 1.07 -1.41 -0.10 0.00 -1.54 0.00 0.00 39.78 37.80 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 3.43 1.55 0.42 3.41 -4.23 -1.26 -5.02 115.64 113.94 1a2i s THR 74 Ca 0.53 -2.03 0.28 0.00 -1.18 0.00 0.00 61.69 59.30 1a2i s THR 74 Cb 0.14 -1.86 0.30 0.00 1.34 0.00 0.00 72.50 72.43 1a2i s THR 74 CO -0.02 -0.54 2.08 0.50 -0.54 0.00 0.00 174.62 176.10 1a2i h LYS 75 N 2.93 0.00 -6.44 3.99 3.64 -1.94 -3.43 116.57 115.32 1a2i h LYS 75 Ca -0.39 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.37 1a2i h LYS 75 Cb 1.21 0.00 -0.18 0.00 -0.41 0.00 0.00 32.23 32.84 1a2i h LYS 75 CO 0.58 0.11 -0.81 -0.06 -2.27 0.00 0.00 179.45 177.00 1a2i s PHE 76 N -4.21 2.19 0.12 1.91 0.08 -1.26 -5.09 117.98 111.72 1a2i s PHE 76 Ca -0.03 -0.38 -0.31 0.00 0.12 0.00 0.00 56.93 56.33 1a2i s PHE 76 Cb 0.13 -1.08 -0.10 0.00 -0.57 0.00 0.00 43.02 41.40 1a2i s PHE 76 CO 0.58 0.47 1.73 0.15 -0.10 0.00 0.00 175.22 178.05 1a2i s LYS 77 N -2.73 4.16 0.32 0.44 1.02 -1.26 -4.98 119.74 116.71 1a2i s LYS 77 Ca 0.20 2.48 0.03 0.00 0.02 0.00 0.00 55.97 58.71 1a2i s LYS 77 Cb -0.07 -3.48 -0.02 0.00 -0.52 0.00 0.00 37.83 33.73 1a2i s LYS 77 CO 0.09 -0.77 0.48 -1.54 -0.92 0.00 0.00 175.35 172.69 1a2i s SER 78 N 2.26 6.20 0.06 2.83 1.04 -1.26 -4.85 113.70 119.98 1a2i s SER 78 Ca 0.77 0.18 -0.16 0.00 0.48 0.00 0.00 55.95 57.22 1a2i s SER 78 Cb -0.44 -1.78 -0.05 0.00 0.10 0.00 0.00 66.02 63.84 1a2i s SER 78 CO 0.34 -0.28 1.27 0.00 0.98 0.00 0.00 173.24 175.55 1a2i h VAL 80 N -0.17 1.14 -0.99 0.00 2.07 -1.75 -0.81 116.25 115.74 1a2i h VAL 80 Ca 0.04 -0.43 0.11 0.00 0.82 0.00 0.00 66.70 67.24 1a2i h VAL 80 Cb 0.28 1.34 -0.13 0.00 -1.52 0.00 0.00 31.29 31.26 1a2i h VAL 80 CO -0.31 0.12 -0.52 0.61 0.02 0.00 0.00 177.57 177.49 1a2i n GLY 81 N -0.64 -2.41 0.11 2.17 0.00 -0.73 0.27 105.19 103.96 1a2i n GLY 81 Ca -0.07 1.16 -0.11 0.00 0.00 0.00 0.00 46.02 47.00 1a2i n GLY 81 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i h HIS 83 N 0.14 0.56 -0.98 0.00 3.86 0.12 0.54 115.15 119.39 1a2i h HIS 83 Ca 0.06 0.04 0.11 0.00 -1.16 0.00 0.00 60.37 59.41 1a2i h HIS 83 Cb 0.17 -0.13 -0.08 0.00 1.06 0.00 0.00 27.41 28.43 1a2i h HIS 83 CO -0.01 0.09 0.62 0.28 0.86 0.00 0.00 177.93 179.77 1a2i h VAL 84 N 0.48 0.96 -0.02 2.45 2.07 0.44 1.71 116.25 124.33 1a2i h VAL 84 Ca 0.42 -0.34 -0.20 0.00 0.82 0.00 0.00 66.70 67.40 1a2i h VAL 84 Cb 0.62 -0.12 -0.01 0.00 -1.52 0.00 0.00 31.29 30.26 1a2i h VAL 84 CO -0.39 0.18 -0.84 -0.33 0.02 0.00 0.00 177.57 176.21 1a2i h GLU 85 N 0.99 0.32 0.06 1.57 4.39 0.08 -0.03 114.58 121.97 1a2i h GLU 85 Ca 0.47 -0.31 -0.00 0.00 0.34 0.00 0.00 59.36 59.85 1a2i h GLU 85 Cb 0.43 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.16 1a2i h GLU 85 CO -0.23 0.99 -0.03 0.28 -1.16 0.00 0.00 179.01 178.86 1a2i h VAL 86 N 0.20 1.25 0.00 3.13 2.07 0.19 -3.09 116.25 120.00 1a2i h VAL 86 Ca -0.05 -1.30 -0.03 0.00 0.82 0.00 0.00 66.70 66.14 1a2i h VAL 86 Cb 1.44 2.06 -0.00 0.00 -1.52 0.00 0.00 31.29 33.27 1a2i h VAL 86 CO 0.14 0.31 -0.15 0.00 0.02 0.00 0.00 177.57 177.89 1a2i h ALA 87 N 0.14 1.39 0.00 1.67 0.00 0.24 -3.45 119.26 119.25 1a2i h ALA 87 Ca -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.77 1a2i h ALA 87 Cb 0.58 -0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.34 1a2i h ALA 87 CO 0.01 0.18 0.00 0.41 0.00 0.00 0.00 179.25 179.86 1a2i n GLY 88 N -0.76 1.84 2.92 0.00 0.00 -0.02 -0.91 105.19 108.26 1a2i n GLY 88 Ca -0.02 0.26 -0.43 0.00 0.00 0.00 0.00 46.02 45.84 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 8.40 5.33 -3.30 4.61 0.00 -1.26 -4.80 120.51 129.49 1a2i n ALA 89 Ca 0.00 -4.56 -0.09 0.00 0.00 0.00 0.00 53.44 48.79 1a2i n ALA 89 Cb 0.00 -2.66 -0.05 0.00 0.00 0.00 0.00 19.45 16.74 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 -0.49 0.21 0.14 0.00 -1.08 -0.08 -5.03 116.67 110.34 1a2i s ASP 90 Ca 0.36 -0.74 -0.27 0.00 -0.52 0.00 0.00 52.55 51.38 1a2i s ASP 90 Cb 0.08 1.14 -0.03 0.00 -1.46 0.00 0.00 42.92 42.65 1a2i s ASP 90 CO 0.05 -0.30 1.59 0.00 0.52 0.00 0.00 175.17 177.04 1a2i h ALA 91 N 7.69 -0.46 -0.85 3.66 0.00 -1.87 1.64 119.26 129.07 1a2i h ALA 91 Ca -0.03 0.02 0.08 0.00 0.00 0.00 0.00 54.91 54.98 1a2i h ALA 91 Cb 1.12 0.72 -0.10 0.00 0.00 0.00 0.00 17.79 19.52 1a2i h ALA 91 CO 0.22 -0.85 -0.50 0.00 0.00 0.00 0.00 179.25 178.11 1a2i n ALA 92 N -2.91 -0.54 -0.12 0.00 0.00 -1.26 0.15 120.51 115.83 1a2i n ALA 92 Ca -0.03 0.72 -0.04 0.00 0.00 0.00 0.00 53.44 54.09 1a2i n ALA 92 Cb 0.35 -0.06 0.17 0.00 0.00 0.00 0.00 19.45 19.91 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 0.81 0.00 0.00 1.57 -1.69 0.45 116.57 117.71 1a2i h LYS 93 Ca 0.14 -0.19 0.00 0.00 -1.87 0.00 0.00 60.65 58.72 1a2i h LYS 93 Cb 0.35 -0.11 0.00 0.00 0.08 0.00 0.00 32.23 32.55 1a2i h LYS 93 CO -0.79 0.78 0.00 1.17 -0.57 0.00 0.00 179.45 180.03 1a2i n LYS 94 N -4.24 0.01 0.00 3.15 3.00 0.55 0.30 118.16 120.93 1a2i n LYS 94 Ca 0.03 0.40 0.01 0.00 -0.00 0.00 0.00 58.31 58.75 1a2i n LYS 94 Cb 0.27 -1.54 -0.01 0.00 0.00 0.00 0.00 35.03 33.75 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 -1.56 4.87 0.00 1.64 4.81 0.40 -2.51 118.16 125.81 1a2i n LYS 95 Ca 0.01 -0.13 0.03 0.00 -0.87 0.00 0.00 58.31 57.35 1a2i n LYS 95 Cb 0.08 -0.69 0.00 0.00 0.02 0.00 0.00 35.03 34.44 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 -0.81 0.97 0.00 3.14 9.92 0.14 -3.79 116.55 126.12 1a2i n ASP 96 Ca 0.01 -0.99 0.00 0.00 -0.53 0.00 0.00 54.79 53.28 1a2i n ASP 96 Cb 0.04 0.40 0.00 0.00 -0.64 0.00 0.00 41.12 40.92 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 -0.26 0.49 -0.66 0.64 4.77 0.86 -2.90 117.00 119.95 1a2i n LEU 97 Ca 0.02 0.00 0.07 0.00 -0.03 0.00 0.00 56.01 56.07 1a2i n LEU 97 Cb 0.11 0.00 0.19 0.00 -2.33 0.00 0.00 43.42 41.39 1a2i n LEU 97 CO 0.06 -0.00 0.65 0.35 -1.33 0.00 0.00 177.39 177.12 1a2i n THR 98 N -2.77 1.62 -0.61 -5.08 -2.24 -1.18 -4.80 114.28 99.23 1a2i n THR 98 Ca 0.00 -1.47 -0.30 0.00 -2.27 0.00 0.00 64.05 60.01 1a2i n THR 98 Cb 0.39 0.12 0.20 0.00 -2.10 0.00 0.00 70.33 68.94 1a2i n THR 98 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a2i n GLY 99 N -0.15 -1.22 0.13 3.38 0.00 -1.05 -4.80 105.19 101.47 1a2i n GLY 99 Ca 0.15 -0.90 -0.15 0.00 0.00 0.00 0.00 46.02 45.13 1a2i n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i s LYS 101 N -2.39 0.19 -0.77 0.00 2.20 -1.26 -4.77 119.74 112.95 1a2i s LYS 101 Ca -0.27 -0.09 -0.05 0.00 -0.36 0.00 0.00 55.97 55.21 1a2i s LYS 101 Cb 0.07 -0.19 0.01 0.00 -1.51 0.00 0.00 37.83 36.21 1a2i s LYS 101 CO 0.44 0.05 0.67 1.63 -0.36 0.00 0.00 175.35 177.78 1a2i n LYS 102 N 3.02 -4.50 -2.08 4.03 5.02 -0.98 -5.02 118.16 117.65 1a2i n LYS 102 Ca -0.12 0.47 -0.06 0.00 -2.02 0.00 0.00 58.31 56.58 1a2i n LYS 102 Cb 0.59 -4.41 -0.00 0.00 -0.02 0.00 0.00 35.03 31.19 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 -1.09 1.50 0.12 4.39 3.41 0.41 -4.84 113.62 117.52 1a2i n SER 103 Ca 0.00 -1.42 -0.03 0.00 -0.26 0.00 0.00 58.87 57.17 1a2i n SER 103 Cb 0.54 0.00 0.10 0.00 -0.26 0.00 0.00 64.21 64.59 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 -1.78 -3.35 116.57 117.56 1a2i h LYS 104 Ca -0.08 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.39 1a2i h LYS 104 Cb 0.27 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.92 1a2i h LYS 104 CO 0.12 0.71 -0.12 0.00 -1.08 0.00 0.00 179.45 179.08 1a2i s HIS 106 N -1.45 3.35 -0.73 0.00 3.76 -1.26 -4.46 115.29 114.51 1a2i s HIS 106 Ca -0.04 0.51 0.06 0.00 -0.15 0.00 0.00 55.06 55.44 1a2i s HIS 106 Cb 0.00 -2.48 0.05 0.00 1.11 0.00 0.00 32.58 31.26 1a2i s HIS 106 CO 0.05 -0.02 0.68 0.39 -0.85 0.00 0.00 174.74 175.00