#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 0.92 0.49 0.00 0.04 -1.26 -5.08 135.00 130.11 1a2i s PRO 2 Ca 0.00 0.20 0.09 0.00 0.04 0.00 0.00 61.00 61.33 1a2i s PRO 2 Cb 0.00 -1.82 0.04 0.00 0.04 0.00 0.00 34.50 32.76 1a2i s PRO 2 CO 0.00 -2.33 0.66 -1.59 0.04 0.00 0.00 177.00 173.78 1a2i s LYS 3 N -5.35 2.57 0.69 4.56 -2.85 -1.26 -5.09 119.74 113.02 1a2i s LYS 3 Ca 0.65 -1.45 -0.15 0.00 -1.00 0.00 0.00 55.97 54.02 1a2i s LYS 3 Cb -0.13 -2.68 0.01 0.00 -2.06 0.00 0.00 37.83 32.97 1a2i s LYS 3 CO 0.53 -0.54 1.15 0.00 0.10 0.00 0.00 175.35 176.60 1a2i s ALA 4 N -2.50 2.32 0.98 0.59 0.00 -1.26 -5.02 121.76 116.87 1a2i s ALA 4 Ca 0.57 0.71 -0.14 0.00 0.00 0.00 0.00 51.96 53.10 1a2i s ALA 4 Cb -0.08 -3.39 0.18 0.00 0.00 0.00 0.00 23.12 19.83 1a2i s ALA 4 CO 0.35 -1.52 1.17 -1.25 0.00 0.00 0.00 175.76 174.51 1a2i s PRO 5 N -3.97 0.59 0.53 0.00 0.04 -1.26 -4.98 135.00 125.94 1a2i s PRO 5 Ca 0.70 0.08 -0.22 0.00 0.04 0.00 0.00 61.00 61.60 1a2i s PRO 5 Cb -0.24 -1.79 -0.06 0.00 0.04 0.00 0.00 34.50 32.44 1a2i s PRO 5 CO 0.42 -2.53 1.37 0.00 0.04 0.00 0.00 177.00 176.30 1a2i n ALA 6 N -3.96 1.65 -1.77 8.56 0.00 -1.26 -4.84 120.51 118.89 1a2i n ALA 6 Ca 0.09 0.15 -0.36 0.00 0.00 0.00 0.00 53.44 53.33 1a2i n ALA 6 Cb 0.59 -2.36 -0.00 0.00 0.00 0.00 0.00 19.45 17.68 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 -0.82 5.92 0.00 0.00 1.47 -1.26 -4.06 116.67 117.93 1a2i s ASP 7 Ca 0.69 2.28 0.00 0.00 1.18 0.00 0.00 52.55 56.70 1a2i s ASP 7 Cb -0.43 -2.60 0.00 0.00 -0.34 0.00 0.00 42.92 39.56 1a2i s ASP 7 CO 0.51 -1.09 0.00 0.61 0.68 0.00 0.00 175.17 175.88 1a2i n GLY 8 N 0.35 1.80 3.55 2.12 0.00 -1.25 -5.04 105.19 106.72 1a2i n GLY 8 Ca 0.09 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.72 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 3.25 0.18 0.99 1.98 -1.09 -4.90 118.68 119.09 1a2i s LEU 9 Ca 0.00 0.03 -0.10 0.00 -2.89 0.00 0.00 54.13 51.16 1a2i s LEU 9 Cb 0.00 -2.60 -0.07 0.00 0.66 0.00 0.00 46.19 44.18 1a2i s LEU 9 CO 0.00 -2.09 0.52 -0.75 -1.89 0.00 0.00 176.35 172.13 1a2i s LYS 10 N 6.36 3.83 -0.31 1.98 2.20 -1.26 -1.06 119.74 131.47 1a2i s LYS 10 Ca 0.53 0.29 -0.01 0.00 -0.36 0.00 0.00 55.97 56.41 1a2i s LYS 10 Cb -0.11 -2.78 0.10 0.00 -1.51 0.00 0.00 37.83 33.53 1a2i s LYS 10 CO 0.19 0.40 0.11 0.00 -0.36 0.00 0.00 175.35 175.69 1a2i s MET 11 N -2.47 0.63 -0.94 4.03 0.23 0.18 -4.97 119.30 115.99 1a2i s MET 11 Ca 0.43 -1.00 -0.01 0.00 -1.03 0.00 0.00 55.69 54.08 1a2i s MET 11 Cb -0.13 -1.84 0.31 0.00 -1.53 0.00 0.00 34.83 31.64 1a2i s MET 11 CO 0.21 -1.00 1.40 -1.91 -2.03 0.00 0.00 175.02 171.69 1a2i n GLU 12 N 4.88 4.30 0.07 3.16 0.00 -1.26 -2.18 120.64 129.61 1a2i n GLU 12 Ca -0.02 -4.64 0.12 0.00 0.00 0.00 0.00 57.16 52.61 1a2i n GLU 12 Cb 0.42 -2.43 0.07 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 0.68 2.83 -4.63 4.31 0.00 -1.26 -4.93 120.51 117.51 1a2i n ALA 13 Ca 0.33 -0.27 -0.31 0.00 0.00 0.00 0.00 53.44 53.19 1a2i n ALA 13 Cb 0.33 -1.11 -0.07 0.00 0.00 0.00 0.00 19.45 18.60 1a2i n ALA 13 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1a2i n THR 14 N -2.34 0.00 0.24 0.00 -2.24 -1.26 -5.00 114.28 103.68 1a2i n THR 14 Ca 0.02 -2.49 0.07 0.00 -2.27 0.00 0.00 64.05 59.37 1a2i n THR 14 Cb 0.49 0.74 0.31 0.00 -2.10 0.00 0.00 70.33 69.77 1a2i n THR 14 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1a2i n LYS 15 N -1.10 0.07 -3.93 -0.78 4.81 -1.26 -4.00 118.16 111.97 1a2i n LYS 15 Ca -0.12 0.46 -0.31 0.00 -0.87 0.00 0.00 58.31 57.47 1a2i n LYS 15 Cb 0.65 -1.68 -0.15 0.00 0.02 0.00 0.00 35.03 33.87 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 -3.19 1.32 0.64 1.64 -1.52 -1.26 -5.11 119.66 112.18 1a2i s GLN 16 Ca 0.02 -1.74 -0.13 0.00 -1.95 0.00 0.00 55.36 51.55 1a2i s GLN 16 Cb 0.06 -2.89 -0.02 0.00 -0.22 0.00 0.00 33.01 29.94 1a2i s GLN 16 CO 0.19 -0.97 1.05 -1.25 -0.25 0.00 0.00 175.29 174.06 1a2i s PRO 17 N 0.97 3.16 0.04 2.91 0.04 -1.26 -4.80 135.00 136.05 1a2i s PRO 17 Ca 0.11 1.06 -0.01 0.00 0.04 0.00 0.00 61.00 62.20 1a2i s PRO 17 Cb -0.19 -2.02 -0.03 0.00 0.04 0.00 0.00 34.50 32.30 1a2i s PRO 17 CO -0.11 -0.93 -0.03 0.08 0.04 0.00 0.00 177.00 176.05 1a2i s VAL 18 N -2.78 0.17 -0.22 -0.36 1.01 -0.93 -4.92 120.40 112.38 1a2i s VAL 18 Ca 0.60 -1.39 0.02 0.00 0.00 0.00 0.00 61.98 61.21 1a2i s VAL 18 Cb -0.15 -0.94 0.05 0.00 0.00 0.00 0.00 36.38 35.34 1a2i s VAL 18 CO 0.46 -0.77 -0.12 -0.69 0.00 0.00 0.00 175.10 173.99 1a2i s VAL 19 N -2.79 1.88 0.05 2.92 1.01 -1.26 0.52 120.40 122.73 1a2i s VAL 19 Ca -0.04 -1.23 -0.00 0.00 0.00 0.00 0.00 61.98 60.72 1a2i s VAL 19 Cb -0.00 -1.94 -0.04 0.00 0.00 0.00 0.00 36.38 34.40 1a2i s VAL 19 CO -0.06 0.14 0.20 0.12 0.00 0.00 0.00 175.10 175.50 1a2i s PHE 20 N 1.28 3.50 -0.09 5.22 5.36 -0.22 -4.96 117.98 128.07 1a2i s PHE 20 Ca -0.03 0.25 0.03 0.00 -0.96 0.00 0.00 56.93 56.22 1a2i s PHE 20 Cb -0.17 -1.76 0.01 0.00 -0.34 0.00 0.00 43.02 40.75 1a2i s PHE 20 CO -0.08 0.59 -0.19 -0.80 -1.46 0.00 0.00 175.22 173.28 1a2i s ASN 21 N -2.41 2.57 0.25 6.13 -0.87 -1.26 -2.68 114.94 116.66 1a2i s ASN 21 Ca 0.33 -0.46 0.17 0.00 -1.57 0.00 0.00 52.86 51.34 1a2i s ASN 21 Cb -0.13 -1.18 0.05 0.00 -0.02 0.00 0.00 41.25 39.98 1a2i s ASN 21 CO 0.26 0.10 1.30 0.45 -2.57 0.00 0.00 177.10 176.64 1a2i h HIS 22 N 6.85 0.00 0.00 2.20 3.86 -1.90 -3.12 115.15 123.04 1a2i h HIS 22 Ca -0.24 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 58.97 1a2i h HIS 22 Cb 1.22 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.69 1a2i h HIS 22 CO 0.48 0.40 0.00 -1.13 0.86 0.00 0.00 177.93 178.54 1a2i n SER 23 N -3.09 0.00 -0.09 2.45 3.41 -1.26 -2.76 113.62 112.28 1a2i n SER 23 Ca -0.00 -0.52 -0.10 0.00 -0.26 0.00 0.00 58.87 57.98 1a2i n SER 23 Cb 0.71 -0.10 -0.12 0.00 -0.26 0.00 0.00 64.21 64.44 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 -1.10 1.14 -1.33 6.66 -1.04 -1.18 -4.43 114.28 113.00 1a2i n THR 24 Ca 0.16 -0.60 -0.30 0.00 -2.04 0.00 0.00 64.05 61.27 1a2i n THR 24 Cb 0.12 -0.81 0.12 0.00 -1.82 0.00 0.00 70.33 67.94 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 -2.79 3.08 -0.13 -1.42 8.25 -1.11 -4.50 115.22 116.60 1a2i n HIS 25 Ca -0.30 -2.54 -0.11 0.00 -0.26 0.00 0.00 57.72 54.51 1a2i n HIS 25 Cb 0.98 -1.20 0.02 0.00 1.12 0.00 0.00 29.99 30.91 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 0.92 0.00 -0.41 1.57 -1.73 -2.00 116.57 116.54 1a2i h LYS 26 Ca 0.59 -0.41 0.00 0.00 -1.87 0.00 0.00 60.65 58.97 1a2i h LYS 26 Cb 1.59 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 33.87 1a2i h LYS 26 CO 1.35 1.06 0.00 0.43 -0.57 0.00 0.00 179.45 181.72 1a2i n SER 27 N -4.10 0.12 -4.82 0.86 7.64 -1.26 -4.70 113.62 107.36 1a2i n SER 27 Ca -0.00 0.52 -0.38 0.00 1.01 0.00 0.00 58.87 60.02 1a2i n SER 27 Cb 0.47 -0.55 -0.06 0.00 -1.01 0.00 0.00 64.21 63.06 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 -3.04 4.80 0.17 0.44 1.01 -0.75 -5.04 120.40 117.99 1a2i s VAL 28 Ca 0.09 1.07 -0.30 0.00 0.00 0.00 0.00 61.98 62.84 1a2i s VAL 28 Cb 0.12 -3.83 -0.08 0.00 0.00 0.00 0.00 36.38 32.59 1a2i s VAL 28 CO 0.36 0.48 1.22 -0.54 0.00 0.00 0.00 175.10 176.62 1a2i s LYS 29 N -1.32 4.47 0.35 2.72 1.02 -1.26 -4.90 119.74 120.82 1a2i s LYS 29 Ca 0.30 1.88 0.06 0.00 0.02 0.00 0.00 55.97 58.24 1a2i s LYS 29 Cb -0.18 -3.25 0.74 0.00 -0.52 0.00 0.00 37.83 34.62 1a2i s LYS 29 CO 0.18 -0.14 1.93 0.00 -0.92 0.00 0.00 175.35 176.41 1a2i n GLY 31 N -1.44 -0.81 0.09 0.00 0.00 -1.26 -0.13 105.19 101.63 1a2i n GLY 31 Ca 0.13 -0.10 -0.13 0.00 0.00 0.00 0.00 46.02 45.91 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 0.30 0.00 1.61 1.82 0.18 -3.34 116.42 117.00 1a2i h ASP 32 Ca 0.00 -0.32 -0.18 0.00 -0.39 0.00 0.00 57.03 56.14 1a2i h ASP 32 Cb 0.12 -0.10 -0.03 0.00 0.68 0.00 0.00 39.33 40.00 1a2i h ASP 32 CO 0.00 1.25 -1.47 0.00 -1.61 0.00 0.00 179.24 177.41 1a2i n HIS 34 N -4.07 1.91 -1.40 0.00 8.25 0.81 -4.93 115.22 115.79 1a2i n HIS 34 Ca -0.26 -2.59 -0.39 0.00 -0.26 0.00 0.00 57.72 54.21 1a2i n HIS 34 Cb 0.59 -2.14 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 -1.26 -2.43 4.41 1.44 -1.25 -4.56 115.22 115.30 1a2i n HIS 35 Ca 0.64 0.50 -0.43 0.00 -2.01 0.00 0.00 57.72 56.43 1a2i n HIS 35 Cb 0.23 -1.89 -0.02 0.00 0.12 0.00 0.00 29.99 28.42 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 -1.61 4.30 -0.39 -1.40 0.04 -1.26 -4.85 135.00 129.83 1a2i s PRO 36 Ca 0.64 1.69 -0.13 0.00 0.04 0.00 0.00 61.00 63.24 1a2i s PRO 36 Cb -0.51 -3.64 0.02 0.00 0.04 0.00 0.00 34.50 30.40 1a2i s PRO 36 CO 0.59 -0.56 0.26 0.08 0.04 0.00 0.00 177.00 177.41 1a2i s VAL 37 N 2.74 5.02 -0.88 -0.36 1.01 0.89 -4.25 120.40 124.56 1a2i s VAL 37 Ca 0.56 -0.65 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1a2i s VAL 37 Cb -0.24 -3.76 0.00 0.00 0.00 0.00 0.00 36.38 32.38 1a2i s VAL 37 CO 0.19 -0.23 0.00 0.59 0.00 0.00 0.00 175.10 175.65 1a2i n ASN 38 N 5.10 -5.53 0.00 3.32 4.13 -1.26 0.32 115.26 121.33 1a2i n ASN 38 Ca -0.12 0.21 0.00 0.00 1.68 0.00 0.00 54.58 56.35 1a2i n ASN 38 Cb 0.47 -3.76 0.00 0.00 -1.54 0.00 0.00 39.78 34.95 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1a2i n GLY 39 N 0.07 0.52 3.89 7.41 0.00 -1.26 -5.08 105.19 110.75 1a2i n GLY 39 Ca -0.08 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.63 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 -0.98 3.67 -0.30 1.61 -2.85 0.15 -5.02 119.74 116.02 1a2i s LYS 40 Ca 0.00 0.02 -0.12 0.00 -1.00 0.00 0.00 55.97 54.87 1a2i s LYS 40 Cb 0.00 -2.74 0.18 0.00 -2.06 0.00 0.00 37.83 33.21 1a2i s LYS 40 CO 0.00 0.36 1.05 -2.00 0.10 0.00 0.00 175.35 174.86 1a2i s GLU 41 N -2.96 0.16 -0.34 1.78 -6.30 -1.26 -0.08 118.70 109.71 1a2i s GLU 41 Ca 0.43 0.21 0.16 0.00 -2.50 0.00 0.00 54.97 53.28 1a2i s GLU 41 Cb -0.11 0.11 0.45 0.00 0.00 0.00 0.00 34.13 34.57 1a2i s GLU 41 CO 0.25 -0.25 1.09 -0.25 0.02 0.00 0.00 175.26 176.12 1a2i n ASP 42 N 5.27 0.51 -2.78 -1.70 8.00 -1.26 -5.06 116.55 119.52 1a2i n ASP 42 Ca 0.02 -2.57 -0.03 0.00 0.71 0.00 0.00 54.79 52.92 1a2i n ASP 42 Cb 0.56 -0.09 -0.02 0.00 -0.02 0.00 0.00 41.12 41.54 1a2i n ASP 42 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 1a2i n TYR 43 N -0.29 -2.31 -4.13 1.24 4.01 -1.26 -5.03 117.16 109.39 1a2i n TYR 43 Ca 0.05 1.35 -0.15 0.00 -0.16 0.00 0.00 57.90 58.99 1a2i n TYR 43 Cb 0.83 -2.48 -0.13 0.00 -0.31 0.00 0.00 39.34 37.24 1a2i n TYR 43 CO 0.00 0.00 0.00 0.50 -0.46 0.00 0.00 176.86 176.90 1a2i s ARG 44 N -0.33 0.51 0.28 -0.72 3.52 -1.26 -5.12 118.95 115.82 1a2i s ARG 44 Ca -0.14 -0.51 -0.30 0.00 -0.13 0.00 0.00 55.73 54.66 1a2i s ARG 44 Cb 0.01 -0.39 -0.10 0.00 -1.56 0.00 0.00 34.95 32.91 1a2i s ARG 44 CO 0.37 0.09 1.47 0.15 -0.81 0.00 0.00 175.30 176.57 1a2i s LYS 45 N -0.91 4.23 0.06 5.12 3.01 -1.26 -4.92 119.74 125.07 1a2i s LYS 45 Ca -0.04 2.38 -0.27 0.00 -1.01 0.00 0.00 55.97 57.03 1a2i s LYS 45 Cb -0.06 -3.07 -0.17 0.00 -1.01 0.00 0.00 37.83 33.51 1a2i s LYS 45 CO 0.00 -0.46 1.57 0.00 0.51 0.00 0.00 175.35 176.98 1a2i n GLY 47 N -1.01 2.99 3.76 0.00 0.00 -1.26 -2.65 105.19 107.02 1a2i n GLY 47 Ca -0.10 -1.08 -0.37 0.00 0.00 0.00 0.00 46.02 44.46 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 1.65 5.19 -0.51 2.61 2.01 -1.12 -4.92 115.64 120.57 1a2i s THR 48 Ca 0.57 0.75 -0.29 0.00 0.31 0.00 0.00 61.69 63.03 1a2i s THR 48 Cb 0.24 -3.71 -0.10 0.00 0.01 0.00 0.00 72.50 68.94 1a2i s THR 48 CO -0.01 0.43 2.39 0.00 -0.69 0.00 0.00 174.62 176.74 1a2i n ALA 49 N 3.03 0.91 0.00 7.40 0.00 -1.26 0.10 120.51 130.70 1a2i n ALA 49 Ca -0.11 -0.55 0.00 0.00 0.00 0.00 0.00 53.44 52.78 1a2i n ALA 49 Cb 0.52 -2.88 0.00 0.00 0.00 0.00 0.00 19.45 17.09 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 6.17 1.44 0.00 0.00 0.00 -1.26 -5.03 105.19 106.51 1a2i n GLY 50 Ca 0.42 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 3.69 -3.49 0.00 8.25 -1.09 -4.83 115.22 117.75 1a2i n HIS 52 Ca 0.00 -3.16 -0.27 0.00 -0.26 0.00 0.00 57.72 54.03 1a2i n HIS 52 Cb 0.00 -1.58 -0.11 0.00 1.12 0.00 0.00 29.99 29.42 1a2i n HIS 52 CO 0.00 0.00 0.00 0.34 0.64 0.00 0.00 176.34 177.32 1a2i s ASP 53 N 0.06 2.14 -0.08 0.41 2.15 -1.25 -4.46 116.67 115.64 1a2i s ASP 53 Ca 0.33 -3.18 0.05 0.00 0.43 0.00 0.00 52.55 50.18 1a2i s ASP 53 Cb -0.01 -0.67 -0.08 0.00 -0.30 0.00 0.00 42.92 41.87 1a2i s ASP 53 CO 0.02 -0.16 -0.01 -1.54 -0.17 0.00 0.00 175.17 173.31 1a2i n SER 54 N 2.74 3.24 -3.36 -0.34 3.41 -1.19 -4.90 113.62 113.22 1a2i n SER 54 Ca 0.27 -0.02 -0.24 0.00 -0.26 0.00 0.00 58.87 58.63 1a2i n SER 54 Cb 0.45 0.43 0.01 0.00 -0.26 0.00 0.00 64.21 64.83 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 -2.42 -3.83 -0.06 4.33 2.81 -1.26 -4.81 117.12 111.88 1a2i n MET 55 Ca -0.13 0.56 -0.07 0.00 -1.81 0.00 0.00 57.70 56.25 1a2i n MET 55 Cb 0.72 -5.31 -0.08 0.00 -0.71 0.00 0.00 33.22 27.83 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 -2.38 2.43 0.00 7.83 8.00 -1.26 -5.00 116.55 126.17 1a2i n ASP 56 Ca -0.03 -0.02 0.00 0.00 0.71 0.00 0.00 54.79 55.45 1a2i n ASP 56 Cb 0.55 0.50 0.00 0.00 -0.02 0.00 0.00 41.12 42.16 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 -0.39 0.00 0.00 177.20 177.98 1a2i n LYS 57 N -2.55 0.00 -1.09 -1.24 0.00 -1.26 -4.35 118.16 107.67 1a2i n LYS 57 Ca -0.20 0.00 -0.32 0.00 0.00 0.00 0.00 58.31 57.79 1a2i n LYS 57 Cb 0.84 0.00 -0.02 0.00 0.00 0.00 0.00 35.03 35.84 1a2i n LYS 57 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.40 177.76 1a2i n LYS 58 N 0.00 2.81 0.11 1.64 2.85 -1.26 -3.55 118.16 120.76 1a2i n LYS 58 Ca 0.00 -1.89 0.00 0.00 -1.05 0.00 0.00 58.31 55.37 1a2i n LYS 58 Cb 0.00 -2.69 0.00 0.00 -0.65 0.00 0.00 35.03 31.69 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 -0.05 0.00 0.00 177.40 173.88 1a2i n ASP 59 N 4.28 0.04 0.00 -5.58 2.03 -1.26 -5.14 116.55 110.92 1a2i n ASP 59 Ca 0.60 0.36 0.00 0.00 0.52 0.00 0.00 54.79 56.28 1a2i n ASP 59 Cb 0.21 0.24 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 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 60 N -3.33 0.00 0.00 -0.67 5.02 -1.23 -4.90 118.16 113.04 1a2i n LYS 60 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 1a2i n LYS 60 Cb 0.02 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.03 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 2.10 0.00 0.00 4.39 2.88 -1.26 -3.01 113.62 118.72 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 0.26 -1.46 0.00 -1.26 -4.92 120.51 113.13 1a2i n ALA 62 Ca 0.00 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.52 1a2i n ALA 62 Cb 0.00 0.00 0.38 0.00 0.00 0.00 0.00 19.45 19.83 1a2i n ALA 62 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1a2i n LYS 63 N 0.00 0.10 -2.34 0.00 4.76 -1.24 -4.43 118.16 115.01 1a2i n LYS 63 Ca 0.00 0.47 -0.39 0.00 -2.87 0.00 0.00 58.31 55.52 1a2i n LYS 63 Cb 0.00 -1.75 -0.03 0.00 -1.84 0.00 0.00 35.03 31.41 1a2i n LYS 63 CO 0.00 0.00 0.00 0.20 -1.37 0.00 0.00 177.40 176.23 1a2i s GLY 64 N -3.33 0.63 0.21 0.72 0.00 -1.16 -3.17 107.32 101.23 1a2i s GLY 64 Ca 0.02 -1.24 -0.08 0.00 0.00 0.00 0.00 44.72 43.42 1a2i s GLY 64 CO 0.23 2.99 1.78 -1.82 0.00 0.00 0.00 173.10 176.27 1a2i h TYR 65 N 11.79 0.60 0.00 1.90 3.20 -1.78 0.37 116.97 133.04 1a2i h TYR 65 Ca -0.19 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.71 1a2i h TYR 65 Cb 1.08 -0.17 0.00 0.00 1.54 0.00 0.00 36.73 39.18 1a2i h TYR 65 CO 1.12 0.23 0.00 0.98 -1.64 0.00 0.00 178.16 178.86 1a2i n TYR 66 N -4.87 0.00 0.08 -3.82 4.19 -1.26 -2.04 117.16 109.44 1a2i n TYR 66 Ca 0.09 0.00 0.11 0.00 3.31 0.00 0.00 57.90 61.41 1a2i n TYR 66 Cb 0.24 -0.03 -0.13 0.00 0.49 0.00 0.00 39.34 39.91 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 -1.03 0.18 -0.07 2.98 -0.00 0.12 -3.76 115.22 113.64 1a2i n HIS 67 Ca 0.17 0.05 0.11 0.00 0.46 0.00 0.00 57.72 58.51 1a2i n HIS 67 Cb 0.09 -0.55 0.29 0.00 -0.12 0.00 0.00 29.99 29.70 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 -2.28 0.84 0.07 3.57 0.24 -0.87 -2.32 118.33 117.59 1a2i n VAL 68 Ca -0.03 -0.88 0.01 0.00 -2.04 0.00 0.00 64.34 61.41 1a2i n VAL 68 Cb 0.55 0.51 -0.01 0.00 -1.47 0.00 0.00 33.84 33.42 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 1.46 4.91 0.09 7.34 2.81 -1.21 -3.76 117.12 128.76 1a2i n MET 69 Ca 0.22 -0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.11 1a2i n MET 69 Cb 0.57 -0.70 0.00 0.00 -0.71 0.00 0.00 33.22 32.38 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 -1.43 -1.46 2.03 8.25 -1.25 -3.00 115.22 117.20 1a2i n HIS 70 Ca 0.00 0.25 -0.57 0.00 -0.26 0.00 0.00 57.72 57.14 1a2i n HIS 70 Cb 0.04 0.45 -0.08 0.00 1.12 0.00 0.00 29.99 31.51 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 -3.18 0.53 -0.06 0.41 -0.08 -0.98 -3.94 116.55 109.25 1a2i n ASP 71 Ca 0.00 1.06 -0.09 0.00 -1.51 0.00 0.00 54.79 54.25 1a2i n ASP 71 Cb 0.00 -0.81 -0.15 0.00 2.34 0.00 0.00 41.12 42.50 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 2.46 0.66 -0.71 -0.67 4.01 -1.26 -4.49 118.16 118.16 1a2i n LYS 72 Ca 0.23 0.13 -0.21 0.00 -0.51 0.00 0.00 58.31 57.95 1a2i n LYS 72 Cb 0.01 -1.65 -0.02 0.00 -0.51 0.00 0.00 35.03 32.86 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 -2.88 4.70 -4.30 4.39 3.02 -1.26 -4.79 115.26 114.14 1a2i n ASN 73 Ca -0.24 -2.31 -0.22 0.00 -0.03 0.00 0.00 54.58 51.78 1a2i n ASN 73 Cb 1.09 -1.07 -0.11 0.00 -0.61 0.00 0.00 39.78 39.07 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 1a2i s THR 74 N 3.50 1.70 0.42 3.41 -4.23 -1.26 -5.02 115.64 114.15 1a2i s THR 74 Ca 0.38 -1.79 0.18 0.00 -1.18 0.00 0.00 61.69 59.28 1a2i s THR 74 Cb 0.10 -1.71 0.19 0.00 1.34 0.00 0.00 72.50 72.42 1a2i s THR 74 CO -0.03 -0.27 1.98 0.50 -0.54 0.00 0.00 174.62 176.25 1a2i h LYS 75 N 3.50 0.00 -6.27 3.99 3.64 -1.95 -3.43 116.57 116.05 1a2i h LYS 75 Ca -0.43 0.00 -0.57 0.00 -1.27 0.00 0.00 60.65 58.38 1a2i h LYS 75 Cb 1.20 0.00 -0.09 0.00 -0.41 0.00 0.00 32.23 32.93 1a2i h LYS 75 CO 0.48 0.21 -0.62 -0.06 -2.27 0.00 0.00 179.45 177.18 1a2i s PHE 76 N -4.41 2.88 0.01 1.91 0.08 -1.26 -5.07 117.98 112.12 1a2i s PHE 76 Ca -0.03 -0.14 -0.30 0.00 0.12 0.00 0.00 56.93 56.57 1a2i s PHE 76 Cb 0.15 -1.35 -0.07 0.00 -0.57 0.00 0.00 43.02 41.18 1a2i s PHE 76 CO 0.67 0.54 1.67 0.15 -0.10 0.00 0.00 175.22 178.15 1a2i s LYS 77 N -3.28 4.19 0.32 0.44 -0.14 -1.26 -4.99 119.74 115.01 1a2i s LYS 77 Ca 0.30 2.28 0.01 0.00 -1.36 0.00 0.00 55.97 57.20 1a2i s LYS 77 Cb -0.08 -3.80 -0.03 0.00 -1.68 0.00 0.00 37.83 32.23 1a2i s LYS 77 CO 0.20 -0.79 0.50 0.45 -0.76 0.00 0.00 175.35 174.96 1a2i s SER 78 N 2.93 6.31 0.03 2.83 0.15 -1.26 -4.82 113.70 119.87 1a2i s SER 78 Ca 0.74 0.37 -0.08 0.00 0.70 0.00 0.00 55.95 57.68 1a2i s SER 78 Cb -0.37 -2.00 -0.03 0.00 -1.71 0.00 0.00 66.02 61.92 1a2i s SER 78 CO 0.32 -0.23 1.14 0.00 1.20 0.00 0.00 173.24 175.66 1a2i h VAL 80 N -0.10 1.21 0.28 0.00 2.07 -1.74 0.19 116.25 118.16 1a2i h VAL 80 Ca 0.02 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.76 1a2i h VAL 80 Cb 0.15 0.82 -0.04 0.00 -1.52 0.00 0.00 31.29 30.70 1a2i h VAL 80 CO -0.15 0.28 -0.51 1.23 0.02 0.00 0.00 177.57 178.43 1a2i h GLY 81 N 0.88 -1.21 0.94 2.17 0.00 -1.16 1.51 103.07 106.20 1a2i h GLY 81 Ca 0.14 0.62 -0.03 0.00 0.00 0.00 0.00 47.33 48.06 1a2i h GLY 81 CO 0.00 -0.32 0.14 0.00 0.00 0.00 0.00 176.54 176.37 1a2i h HIS 83 N 0.48 0.56 -0.90 0.00 3.86 -0.50 0.37 115.15 119.02 1a2i h HIS 83 Ca 0.13 0.03 0.11 0.00 -1.16 0.00 0.00 60.37 59.48 1a2i h HIS 83 Cb 0.23 -0.14 -0.07 0.00 1.06 0.00 0.00 27.41 28.49 1a2i h HIS 83 CO 0.01 0.14 0.58 0.28 0.86 0.00 0.00 177.93 179.79 1a2i h VAL 84 N 0.51 0.93 -0.03 2.45 2.07 0.26 1.36 116.25 123.81 1a2i h VAL 84 Ca 0.38 -0.29 -0.19 0.00 0.82 0.00 0.00 66.70 67.42 1a2i h VAL 84 Cb 0.51 0.01 -0.01 0.00 -1.52 0.00 0.00 31.29 30.28 1a2i h VAL 84 CO -0.34 0.16 -0.81 -0.33 0.02 0.00 0.00 177.57 176.27 1a2i h GLU 85 N 0.85 0.33 0.16 1.57 4.39 -0.16 0.23 114.58 121.94 1a2i h GLU 85 Ca 0.43 -0.30 -0.01 0.00 0.34 0.00 0.00 59.36 59.82 1a2i h GLU 85 Cb 0.48 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.21 1a2i h GLU 85 CO -0.19 0.97 -0.08 0.28 -1.16 0.00 0.00 179.01 178.84 1a2i h VAL 86 N 0.20 0.89 -0.08 3.13 2.07 0.18 -3.19 116.25 119.46 1a2i h VAL 86 Ca -0.04 -1.12 -0.05 0.00 0.82 0.00 0.00 66.70 66.30 1a2i h VAL 86 Cb 1.41 1.48 -0.01 0.00 -1.52 0.00 0.00 31.29 32.65 1a2i h VAL 86 CO 0.13 0.23 -0.20 0.00 0.02 0.00 0.00 177.57 177.75 1a2i h ALA 87 N -0.23 1.53 -0.48 1.67 0.00 0.16 -3.46 119.26 118.45 1a2i h ALA 87 Ca -0.02 -0.23 0.00 0.00 0.00 0.00 0.00 54.91 54.66 1a2i h ALA 87 Cb 0.53 -0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.26 1a2i h ALA 87 CO 0.04 0.34 0.00 0.41 0.00 0.00 0.00 179.25 180.04 1a2i n GLY 88 N -0.81 1.27 2.38 0.00 0.00 0.81 -1.68 105.19 107.15 1a2i n GLY 88 Ca -0.01 0.58 -0.22 0.00 0.00 0.00 0.00 46.02 46.36 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 8.53 2.92 -0.01 4.61 0.00 -1.26 -4.80 120.51 130.50 1a2i n ALA 89 Ca 0.00 -3.84 0.03 0.00 0.00 0.00 0.00 53.44 49.63 1a2i n ALA 89 Cb 0.00 -0.86 -0.08 0.00 0.00 0.00 0.00 19.45 18.51 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 0.50 2.60 0.00 0.00 2.03 -0.68 -5.03 116.55 115.98 1a2i n ASP 90 Ca 0.26 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.57 1a2i n ASP 90 Cb 0.54 1.34 0.00 0.00 -0.72 0.00 0.00 41.12 42.29 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 -1.96 0.00 -0.28 -1.67 0.00 -1.26 -4.51 120.51 110.84 1a2i n ALA 91 Ca -0.05 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.28 1a2i n ALA 91 Cb 0.37 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.74 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 0.00 -0.56 -0.16 0.00 0.00 -1.95 0.90 119.26 117.49 1a2i h ALA 92 Ca 0.00 0.08 -0.07 0.00 0.00 0.00 0.00 54.91 54.92 1a2i h ALA 92 Cb 0.00 1.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.98 1a2i h ALA 92 CO 0.00 -0.96 -0.21 0.87 0.00 0.00 0.00 179.25 178.95 1a2i h LYS 93 N -0.19 0.28 0.00 0.00 1.57 -1.89 0.36 116.57 116.71 1a2i h LYS 93 Ca 0.14 -0.09 0.00 0.00 -1.87 0.00 0.00 60.65 58.84 1a2i h LYS 93 Cb 0.52 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.80 1a2i h LYS 93 CO -0.77 0.49 0.00 1.17 -0.57 0.00 0.00 179.45 179.76 1a2i n LYS 94 N -4.19 0.06 0.00 3.15 4.81 0.27 0.28 118.16 122.54 1a2i n LYS 94 Ca -0.01 0.45 0.00 0.00 -0.87 0.00 0.00 58.31 57.88 1a2i n LYS 94 Cb 0.34 -1.65 0.00 0.00 0.02 0.00 0.00 35.03 33.74 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 -1.77 3.29 0.00 1.64 4.81 0.13 -3.17 118.16 123.08 1a2i n LYS 95 Ca 0.01 -0.19 0.04 0.00 -0.87 0.00 0.00 58.31 57.29 1a2i n LYS 95 Cb 0.09 -0.67 -0.04 0.00 0.02 0.00 0.00 35.03 34.43 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 -0.52 0.39 -0.00 3.14 9.92 0.11 -3.52 116.55 126.06 1a2i n ASP 96 Ca 0.00 -0.69 -0.00 0.00 -0.53 0.00 0.00 54.79 53.56 1a2i n ASP 96 Cb 0.01 0.98 -0.00 0.00 -0.64 0.00 0.00 41.12 41.46 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 -1.14 2.86 -0.09 0.64 4.77 0.80 -2.33 117.00 122.51 1a2i n LEU 97 Ca 0.02 -0.00 0.09 0.00 -0.03 0.00 0.00 56.01 56.08 1a2i n LEU 97 Cb 0.12 -0.02 0.13 0.00 -2.33 0.00 0.00 43.42 41.32 1a2i n LEU 97 CO 0.15 0.49 0.57 0.35 -1.33 0.00 0.00 177.39 177.62 1a2i n THR 98 N -2.54 1.82 -1.48 -5.08 -2.24 -1.15 -4.76 114.28 98.84 1a2i n THR 98 Ca -0.01 -2.14 -0.33 0.00 -2.27 0.00 0.00 64.05 59.29 1a2i n THR 98 Cb 0.51 -0.17 0.08 0.00 -2.10 0.00 0.00 70.33 68.65 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 -2.68 2.19 -0.18 3.38 0.00 -1.19 -4.78 107.32 104.06 1a2i s GLY 99 Ca 0.29 0.70 -0.01 0.00 0.00 0.00 0.00 44.72 45.70 1a2i s GLY 99 CO 0.03 1.09 0.12 0.00 0.00 0.00 0.00 173.10 174.34 1a2i s LYS 101 N -2.54 0.07 -0.42 0.00 2.36 -1.26 -4.76 119.74 113.19 1a2i s LYS 101 Ca -0.26 0.14 -0.03 0.00 -2.55 0.00 0.00 55.97 53.27 1a2i s LYS 101 Cb 0.08 -0.02 0.00 0.00 -1.05 0.00 0.00 37.83 36.84 1a2i s LYS 101 CO 0.70 -0.04 0.36 1.17 1.55 0.00 0.00 175.35 179.09 1a2i n LYS 102 N 3.30 -2.46 -2.12 4.03 4.81 -0.15 -4.97 118.16 120.60 1a2i n LYS 102 Ca -0.16 0.25 -0.05 0.00 -0.87 0.00 0.00 58.31 57.49 1a2i n LYS 102 Cb 0.58 -3.54 -0.00 0.00 0.02 0.00 0.00 35.03 32.08 1a2i n LYS 102 CO 0.00 0.00 0.00 -1.13 1.17 0.00 0.00 177.40 177.44 1a2i n SER 103 N 0.11 1.67 0.14 3.14 3.41 0.43 -4.80 113.62 117.73 1a2i n SER 103 Ca 0.00 -1.35 0.01 0.00 -0.26 0.00 0.00 58.87 57.27 1a2i n SER 103 Cb 0.52 0.02 0.17 0.00 -0.26 0.00 0.00 64.21 64.65 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 -1.72 -3.36 116.57 117.62 1a2i h LYS 104 Ca -0.06 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.41 1a2i h LYS 104 Cb 0.22 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.87 1a2i h LYS 104 CO 0.10 0.58 -0.08 0.00 -1.08 0.00 0.00 179.45 178.97 1a2i s HIS 106 N -1.23 3.54 -1.48 0.00 3.76 -1.26 -4.71 115.29 113.90 1a2i s HIS 106 Ca -0.02 0.58 0.12 0.00 -0.15 0.00 0.00 55.06 55.59 1a2i s HIS 106 Cb 0.00 -2.01 0.09 0.00 1.11 0.00 0.00 32.58 31.78 1a2i s HIS 106 CO 0.03 0.53 0.88 -0.85 -0.85 0.00 0.00 174.74 174.48