#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 4.63 0.91 0.00 0.04 -1.26 -5.04 135.00 134.29 1a2i s PRO 2 Ca 0.00 1.74 -0.13 0.00 0.04 0.00 0.00 61.00 62.66 1a2i s PRO 2 Cb 0.00 -3.15 0.14 0.00 0.04 0.00 0.00 34.50 31.53 1a2i s PRO 2 CO 0.00 0.22 1.15 0.15 0.04 0.00 0.00 177.00 178.56 1a2i s LYS 3 N -1.50 1.12 0.71 4.56 1.02 -1.26 -5.01 119.74 119.38 1a2i s LYS 3 Ca 0.45 0.24 -0.14 0.00 0.02 0.00 0.00 55.97 56.54 1a2i s LYS 3 Cb -0.30 -1.84 0.03 0.00 -0.52 0.00 0.00 37.83 35.19 1a2i s LYS 3 CO 0.39 -2.20 1.14 0.00 -0.92 0.00 0.00 175.35 173.77 1a2i s ALA 4 N -3.32 2.28 0.89 5.17 0.00 -1.26 -5.01 121.76 120.51 1a2i s ALA 4 Ca 0.64 0.65 -0.12 0.00 0.00 0.00 0.00 51.96 53.13 1a2i s ALA 4 Cb -0.14 -3.37 0.13 0.00 0.00 0.00 0.00 23.12 19.73 1a2i s ALA 4 CO 0.53 -1.60 1.13 -1.25 0.00 0.00 0.00 175.76 174.57 1a2i s PRO 5 N -4.11 1.28 1.25 0.00 0.04 -1.26 -5.03 135.00 127.17 1a2i s PRO 5 Ca 0.69 0.34 -0.19 0.00 0.04 0.00 0.00 61.00 61.88 1a2i s PRO 5 Cb -0.23 -1.85 0.28 0.00 0.04 0.00 0.00 34.50 32.73 1a2i s PRO 5 CO 0.45 -2.11 0.63 0.00 0.04 0.00 0.00 177.00 176.00 1a2i n ALA 6 N -3.71 -3.22 -1.99 8.56 0.00 -1.26 -4.79 120.51 114.10 1a2i n ALA 6 Ca 0.07 -1.49 -0.22 0.00 0.00 0.00 0.00 53.44 51.80 1a2i n ALA 6 Cb 0.59 -1.36 0.06 0.00 0.00 0.00 0.00 19.45 18.74 1a2i n ALA 6 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 177.50 176.99 1a2i s ASP 7 N -2.51 4.99 -0.32 0.00 1.01 -1.26 -4.46 116.67 114.12 1a2i s ASP 7 Ca 0.55 -0.21 0.00 0.00 0.71 0.00 0.00 52.55 53.60 1a2i s ASP 7 Cb -0.11 -0.50 0.00 0.00 1.01 0.00 0.00 42.92 43.31 1a2i s ASP 7 CO 0.49 -1.37 0.00 0.61 0.21 0.00 0.00 175.17 175.12 1a2i n GLY 8 N -2.46 0.48 3.55 0.21 0.00 -1.25 -4.96 105.19 100.76 1a2i n GLY 8 Ca 0.11 -0.87 -0.40 0.00 0.00 0.00 0.00 46.02 44.86 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 -0.80 3.24 0.16 0.99 1.98 -1.10 -4.87 118.68 118.28 1a2i s LEU 9 Ca 0.00 -0.04 0.07 0.00 -2.89 0.00 0.00 54.13 51.27 1a2i s LEU 9 Cb 0.00 -2.61 -0.04 0.00 0.66 0.00 0.00 46.19 44.20 1a2i s LEU 9 CO 0.00 -2.05 0.02 -1.59 -1.89 0.00 0.00 176.35 170.84 1a2i s LYS 10 N 6.25 2.49 -0.15 1.98 -2.85 -1.26 0.55 119.74 126.76 1a2i s LYS 10 Ca 0.50 -1.02 -0.00 0.00 -1.00 0.00 0.00 55.97 54.44 1a2i s LYS 10 Cb -0.10 -2.43 0.04 0.00 -2.06 0.00 0.00 37.83 33.27 1a2i s LYS 10 CO 0.18 0.48 -0.06 0.00 0.10 0.00 0.00 175.35 176.05 1a2i s MET 11 N -2.84 1.47 -0.84 1.78 0.23 0.49 -4.96 119.30 114.64 1a2i s MET 11 Ca 0.27 -0.42 0.01 0.00 -1.03 0.00 0.00 55.69 54.53 1a2i s MET 11 Cb -0.10 -1.86 0.29 0.00 -1.53 0.00 0.00 34.83 31.64 1a2i s MET 11 CO 0.19 -0.37 1.18 -1.91 -2.03 0.00 0.00 175.02 172.08 1a2i n GLU 12 N 4.90 3.70 0.02 3.16 0.00 -1.26 -2.51 120.64 128.65 1a2i n GLU 12 Ca -0.12 -4.66 0.11 0.00 0.00 0.00 0.00 57.16 52.49 1a2i n GLU 12 Cb 0.49 -2.37 -0.03 0.00 0.00 0.00 0.00 31.44 29.52 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 3.56 -2.59 4.31 0.00 -1.26 -4.96 120.51 120.31 1a2i n ALA 13 Ca 0.31 -0.46 -0.28 0.00 0.00 0.00 0.00 53.44 53.01 1a2i n ALA 13 Cb 0.36 -0.90 -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 -3.21 0.85 -0.83 0.00 -4.23 -1.26 -5.00 115.64 101.96 1a2i s THR 14 Ca 0.03 -2.00 0.12 0.00 -1.18 0.00 0.00 61.69 58.65 1a2i s THR 14 Cb 0.15 -2.34 0.11 0.00 1.34 0.00 0.00 72.50 71.75 1a2i s THR 14 CO 0.83 0.00 1.36 1.17 -0.54 0.00 0.00 174.62 177.44 1a2i n LYS 15 N -1.00 0.04 -3.91 3.99 4.81 -1.26 -4.07 118.16 116.77 1a2i n LYS 15 Ca -0.10 0.41 -0.31 0.00 -0.87 0.00 0.00 58.31 57.45 1a2i n LYS 15 Cb 0.66 -1.61 -0.15 0.00 0.02 0.00 0.00 35.03 33.95 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 -3.11 1.21 0.72 1.64 -1.52 -1.26 -5.12 119.66 112.22 1a2i s GLN 16 Ca 0.03 -1.50 -0.11 0.00 -1.95 0.00 0.00 55.36 51.83 1a2i s GLN 16 Cb 0.06 -2.70 0.02 0.00 -0.22 0.00 0.00 33.01 30.18 1a2i s GLN 16 CO 0.18 -0.93 1.07 -1.25 -0.25 0.00 0.00 175.29 174.11 1a2i s PRO 17 N 1.21 2.70 0.03 2.91 0.04 -1.26 -4.83 135.00 135.81 1a2i s PRO 17 Ca 0.09 0.87 -0.03 0.00 0.04 0.00 0.00 61.00 61.97 1a2i s PRO 17 Cb -0.18 -1.97 -0.02 0.00 0.04 0.00 0.00 34.50 32.37 1a2i s PRO 17 CO -0.14 -1.24 0.03 0.08 0.04 0.00 0.00 177.00 175.76 1a2i s VAL 18 N -3.07 0.14 -0.22 -0.36 1.01 -1.04 -4.84 120.40 112.01 1a2i s VAL 18 Ca 0.59 -1.18 0.02 0.00 0.00 0.00 0.00 61.98 61.40 1a2i s VAL 18 Cb -0.14 -0.83 0.04 0.00 0.00 0.00 0.00 36.38 35.45 1a2i s VAL 18 CO 0.55 -0.65 -0.15 -0.69 0.00 0.00 0.00 175.10 174.16 1a2i s VAL 19 N -2.52 2.08 0.30 2.92 1.01 -1.26 -0.38 120.40 122.56 1a2i s VAL 19 Ca -0.06 -1.28 0.06 0.00 0.00 0.00 0.00 61.98 60.70 1a2i s VAL 19 Cb -0.02 -2.05 -0.02 0.00 0.00 0.00 0.00 36.38 34.29 1a2i s VAL 19 CO -0.04 0.24 0.39 0.12 0.00 0.00 0.00 175.10 175.80 1a2i s PHE 20 N 1.21 3.17 -0.04 5.22 5.36 0.19 -4.88 117.98 128.20 1a2i s PHE 20 Ca -0.02 -0.17 -0.04 0.00 -0.96 0.00 0.00 56.93 55.74 1a2i s PHE 20 Cb -0.17 -1.80 0.01 0.00 -0.34 0.00 0.00 43.02 40.73 1a2i s PHE 20 CO -0.09 0.18 0.11 -0.80 -1.46 0.00 0.00 175.22 173.17 1a2i s ASN 21 N -4.07 -0.11 0.07 6.13 0.01 -1.26 -2.70 114.94 113.01 1a2i s ASN 21 Ca 0.40 0.22 0.22 0.00 -0.71 0.00 0.00 52.86 52.99 1a2i s ASN 21 Cb -0.09 0.21 -0.17 0.00 0.41 0.00 0.00 41.25 41.61 1a2i s ASN 21 CO 0.29 -0.05 0.74 1.41 -1.51 0.00 0.00 177.10 177.98 1a2i n HIS 22 N 3.11 0.50 1.58 2.20 8.25 -1.26 -3.78 115.22 125.81 1a2i n HIS 22 Ca -0.13 0.15 0.13 0.00 -0.26 0.00 0.00 57.72 57.61 1a2i n HIS 22 Cb 0.59 -0.76 0.76 0.00 1.12 0.00 0.00 29.99 31.70 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 -2.50 0.00 -0.08 0.41 7.64 -1.26 -2.78 113.62 115.05 1a2i n SER 23 Ca -0.04 -0.68 -0.10 0.00 1.01 0.00 0.00 58.87 59.06 1a2i n SER 23 Cb 0.60 -0.06 -0.09 0.00 -1.01 0.00 0.00 64.21 63.65 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 -1.06 1.00 -1.04 0.44 -1.04 -1.25 -4.47 114.28 106.86 1a2i n THR 24 Ca 0.18 -0.45 -0.24 0.00 -2.04 0.00 0.00 64.05 61.50 1a2i n THR 24 Cb 0.12 -0.96 0.13 0.00 -1.82 0.00 0.00 70.33 67.79 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 -2.85 2.72 -0.06 -1.42 8.25 -1.16 -4.42 115.22 116.28 1a2i n HIS 25 Ca -0.29 -2.06 -0.06 0.00 -0.26 0.00 0.00 57.72 55.06 1a2i n HIS 25 Cb 0.87 -1.02 0.14 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 1.22 0.69 0.00 -0.41 1.57 -1.74 -1.66 116.57 116.24 1a2i h LYS 26 Ca 0.55 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 59.08 1a2i h LYS 26 Cb 2.01 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 34.27 1a2i h LYS 26 CO 1.11 0.83 0.00 0.66 -0.57 0.00 0.00 179.45 181.48 1a2i h SER 27 N 0.62 0.00 -3.49 0.86 4.64 -1.90 -3.44 113.55 110.84 1a2i h SER 27 Ca 0.10 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.89 1a2i h SER 27 Cb 0.64 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.70 1a2i h SER 27 CO 0.05 0.00 0.07 -0.69 -0.87 0.00 0.00 176.83 175.39 1a2i s VAL 28 N -3.24 4.61 0.28 0.95 1.01 -0.63 -5.04 120.40 118.34 1a2i s VAL 28 Ca 0.07 1.26 -0.29 0.00 0.00 0.00 0.00 61.98 63.01 1a2i s VAL 28 Cb 0.10 -3.88 -0.10 0.00 0.00 0.00 0.00 36.38 32.51 1a2i s VAL 28 CO 0.50 0.29 1.13 -0.54 0.00 0.00 0.00 175.10 176.48 1a2i s LYS 29 N -1.78 4.59 0.48 2.72 1.02 -1.26 -4.91 119.74 120.61 1a2i s LYS 29 Ca 0.40 1.86 0.16 0.00 0.02 0.00 0.00 55.97 58.41 1a2i s LYS 29 Cb -0.17 -3.18 1.16 0.00 -0.52 0.00 0.00 37.83 35.11 1a2i s LYS 29 CO 0.21 0.14 2.07 0.00 -0.92 0.00 0.00 175.35 176.85 1a2i n GLY 31 N -1.22 -1.10 0.09 0.00 0.00 -1.26 -0.53 105.19 101.17 1a2i n GLY 31 Ca -0.03 -0.16 -0.13 0.00 0.00 0.00 0.00 46.02 45.69 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 0.29 0.00 1.61 1.82 -0.88 -3.34 116.42 115.92 1a2i h ASP 32 Ca 0.00 -0.33 -0.15 0.00 -0.39 0.00 0.00 57.03 56.16 1a2i h ASP 32 Cb 0.13 -0.09 -0.02 0.00 0.68 0.00 0.00 39.33 40.03 1a2i h ASP 32 CO 0.00 1.26 -1.35 0.00 -1.61 0.00 0.00 179.24 177.54 1a2i n HIS 34 N -4.10 1.60 -1.33 0.00 8.25 0.31 -4.93 115.22 115.02 1a2i n HIS 34 Ca -0.24 -2.31 -0.40 0.00 -0.26 0.00 0.00 57.72 54.52 1a2i n HIS 34 Cb 0.56 -1.96 0.01 0.00 1.12 0.00 0.00 29.99 29.72 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 3.71 -2.02 -2.35 4.41 1.44 -1.25 -4.58 115.22 114.57 1a2i n HIS 35 Ca 0.57 0.50 -0.43 0.00 -2.01 0.00 0.00 57.72 56.35 1a2i n HIS 35 Cb 0.26 -1.79 -0.02 0.00 0.12 0.00 0.00 29.99 28.55 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 -1.30 3.54 -0.76 -1.40 0.04 -1.26 -4.85 135.00 129.02 1a2i s PRO 36 Ca 0.61 0.89 -0.24 0.00 0.04 0.00 0.00 61.00 62.30 1a2i s PRO 36 Cb -0.52 -4.04 0.06 0.00 0.04 0.00 0.00 34.50 30.04 1a2i s PRO 36 CO 0.62 -1.61 1.14 0.08 0.04 0.00 0.00 177.00 177.27 1a2i s VAL 37 N 5.53 4.13 -1.20 -0.36 1.01 0.42 -3.88 120.40 126.06 1a2i s VAL 37 Ca 0.61 -0.30 -0.05 0.00 0.00 0.00 0.00 61.98 62.24 1a2i s VAL 37 Cb -0.13 -4.81 0.01 0.00 0.00 0.00 0.00 36.38 31.44 1a2i s VAL 37 CO 0.32 -1.65 1.03 0.59 0.00 0.00 0.00 175.10 175.39 1a2i n ASN 38 N 8.24 -4.34 0.00 3.32 4.13 -1.26 -0.93 115.26 124.42 1a2i n ASN 38 Ca 0.06 -0.53 0.00 0.00 1.68 0.00 0.00 54.58 55.78 1a2i n ASN 38 Cb 0.48 -4.75 0.00 0.00 -1.54 0.00 0.00 39.78 33.97 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 -1.57 0.87 3.57 7.41 0.00 -1.25 -4.97 105.19 109.25 1a2i n GLY 39 Ca -0.11 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.48 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 3.62 -0.57 1.61 1.02 -0.11 -4.99 119.74 120.17 1a2i s LYS 40 Ca 0.00 0.17 -0.01 0.00 0.02 0.00 0.00 55.97 56.15 1a2i s LYS 40 Cb 0.00 -3.86 0.15 0.00 -0.52 0.00 0.00 37.83 33.60 1a2i s LYS 40 CO 0.00 -0.97 0.36 -2.00 -0.92 0.00 0.00 175.35 171.82 1a2i s GLU 41 N 3.23 2.34 0.28 1.68 2.12 -1.26 -0.43 118.70 126.66 1a2i s GLU 41 Ca 0.32 -2.45 0.03 0.00 0.36 0.00 0.00 54.97 53.22 1a2i s GLU 41 Cb -0.12 -3.61 -0.06 0.00 0.26 0.00 0.00 34.13 30.60 1a2i s GLU 41 CO 0.20 -1.14 0.07 0.34 -0.54 0.00 0.00 175.26 174.19 1a2i s ASP 42 N 0.61 1.75 -0.75 -1.70 2.15 -1.26 -5.10 116.67 112.37 1a2i s ASP 42 Ca 0.16 -1.36 -0.11 0.00 0.43 0.00 0.00 52.55 51.66 1a2i s ASP 42 Cb -0.22 0.04 0.20 0.00 -0.30 0.00 0.00 42.92 42.64 1a2i s ASP 42 CO -0.03 -0.66 0.66 -0.31 -0.17 0.00 0.00 175.17 174.66 1a2i s TYR 43 N -3.53 3.63 0.44 -5.34 2.02 -1.26 -4.91 117.35 108.40 1a2i s TYR 43 Ca 0.36 -2.10 0.04 0.00 -0.37 0.00 0.00 57.07 55.00 1a2i s TYR 43 Cb 0.08 -3.67 -0.04 0.00 -0.40 0.00 0.00 41.96 37.93 1a2i s TYR 43 CO 0.14 -0.96 0.04 1.03 -1.57 0.00 0.00 175.55 174.23 1a2i s ARG 44 N 0.26 2.00 0.04 -0.62 0.52 -1.26 -5.12 118.95 114.77 1a2i s ARG 44 Ca 0.16 -2.21 -0.25 0.00 -0.52 0.00 0.00 55.73 52.91 1a2i s ARG 44 Cb -0.15 -1.27 -0.05 0.00 0.52 0.00 0.00 34.95 34.00 1a2i s ARG 44 CO -0.06 -0.28 0.77 0.15 0.02 0.00 0.00 175.30 175.90 1a2i s LYS 45 N -3.80 4.50 0.13 3.54 3.01 -1.26 -4.96 119.74 120.90 1a2i s LYS 45 Ca 0.21 1.08 -0.19 0.00 -1.01 0.00 0.00 55.97 56.07 1a2i s LYS 45 Cb 0.05 -3.37 -0.03 0.00 -1.01 0.00 0.00 37.83 33.48 1a2i s LYS 45 CO 0.11 0.27 1.76 0.00 0.51 0.00 0.00 175.35 178.00 1a2i n GLY 47 N -1.17 2.96 3.75 0.00 0.00 -1.26 -2.83 105.19 106.64 1a2i n GLY 47 Ca -0.02 -1.14 -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 1.30 5.27 -0.31 2.61 2.01 -0.97 -4.91 115.64 120.64 1a2i s THR 48 Ca 0.62 0.61 -0.32 0.00 0.31 0.00 0.00 61.69 62.91 1a2i s THR 48 Cb 0.28 -3.65 -0.09 0.00 0.01 0.00 0.00 72.50 69.05 1a2i s THR 48 CO -0.01 0.42 2.22 0.00 -0.69 0.00 0.00 174.62 176.57 1a2i n ALA 49 N 3.25 1.34 0.00 7.40 0.00 -1.26 0.65 120.51 131.89 1a2i n ALA 49 Ca -0.12 -0.17 0.00 0.00 0.00 0.00 0.00 53.44 53.15 1a2i n ALA 49 Cb 0.52 -2.71 0.00 0.00 0.00 0.00 0.00 19.45 17.26 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 6.24 1.68 0.00 0.00 0.00 -1.26 -4.99 105.19 106.85 1a2i n GLY 50 Ca 0.37 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.39 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 2.89 -3.50 0.00 8.25 -1.13 -4.76 115.22 116.98 1a2i n HIS 52 Ca 0.00 -3.29 -0.27 0.00 -0.26 0.00 0.00 57.72 53.90 1a2i n HIS 52 Cb 0.00 -0.93 -0.10 0.00 1.12 0.00 0.00 29.99 30.08 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 1.06 1.17 -0.06 0.41 -0.08 -1.25 -4.36 116.55 113.44 1a2i n ASP 53 Ca 0.28 -2.81 -0.04 0.00 -1.51 0.00 0.00 54.79 50.71 1a2i n ASP 53 Cb 0.37 -0.64 -0.11 0.00 2.34 0.00 0.00 41.12 43.08 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 2.06 1.69 -3.21 1.67 2.88 -1.12 -4.84 113.62 112.74 1a2i n SER 54 Ca 0.26 0.00 -0.23 0.00 -1.33 0.00 0.00 58.87 57.57 1a2i n SER 54 Cb 0.44 0.97 0.01 0.00 -0.75 0.00 0.00 64.21 64.88 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 -2.42 -3.93 -3.40 -1.46 2.81 -1.26 -4.90 117.12 102.56 1a2i n MET 55 Ca -0.19 0.64 -0.26 0.00 -1.81 0.00 0.00 57.70 56.08 1a2i n MET 55 Cb 0.85 -5.40 -0.09 0.00 -0.71 0.00 0.00 33.22 27.86 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 -2.36 0.34 -0.31 7.83 8.00 -1.26 -4.97 116.55 123.81 1a2i n ASP 56 Ca -0.05 -2.61 0.14 0.00 0.71 0.00 0.00 54.79 52.97 1a2i n ASP 56 Cb 0.57 -0.61 0.29 0.00 -0.02 0.00 0.00 41.12 41.36 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 5.10 0.09 -2.90 -1.24 3.11 -1.98 0.35 116.57 119.10 1a2i h LYS 57 Ca 0.20 -0.01 -0.67 0.00 -2.81 0.00 0.00 60.65 57.36 1a2i h LYS 57 Cb 0.87 -0.02 -0.00 0.00 -1.00 0.00 0.00 32.23 32.08 1a2i h LYS 57 CO 0.46 0.06 3.50 1.63 -2.81 0.00 0.00 179.45 182.29 1a2i n LYS 58 N -5.36 3.84 -3.15 1.90 5.02 -1.26 -4.58 118.16 114.56 1a2i n LYS 58 Ca 0.22 -2.41 0.03 0.00 -2.02 0.00 0.00 58.31 54.13 1a2i n LYS 58 Cb 0.73 -2.75 -0.00 0.00 -0.02 0.00 0.00 35.03 32.98 1a2i n LYS 58 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1a2i s ASP 59 N 1.82 -1.44 0.03 4.39 2.15 0.11 -5.15 116.67 118.58 1a2i s ASP 59 Ca 0.67 -0.05 -0.11 0.00 0.43 0.00 0.00 52.55 53.49 1a2i s ASP 59 Cb 0.18 1.88 -0.06 0.00 -0.30 0.00 0.00 42.92 44.63 1a2i s ASP 59 CO -0.07 -0.24 0.37 -0.54 -0.17 0.00 0.00 175.17 174.53 1a2i s LYS 60 N 2.60 3.78 0.00 4.34 3.01 -1.26 -4.15 119.74 128.05 1a2i s LYS 60 Ca 0.13 0.22 0.00 0.00 -1.01 0.00 0.00 55.97 55.32 1a2i s LYS 60 Cb -0.07 -3.10 0.00 0.00 -1.01 0.00 0.00 37.83 33.64 1a2i s LYS 60 CO -0.21 0.63 0.00 0.45 0.51 0.00 0.00 175.35 176.73 1a2i n SER 61 N 1.35 0.00 0.00 2.83 2.88 -1.26 -4.98 113.62 114.43 1a2i n SER 61 Ca -0.11 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.43 1a2i n SER 61 Cb 0.53 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.99 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 0.86 -1.46 0.00 -1.26 -4.92 120.51 113.73 1a2i n ALA 62 Ca 0.00 0.00 0.09 0.00 0.00 0.00 0.00 53.44 53.53 1a2i n ALA 62 Cb 0.00 0.00 0.46 0.00 0.00 0.00 0.00 19.45 19.91 1a2i n ALA 62 CO 0.00 0.00 0.00 0.36 0.00 0.00 0.00 177.50 177.86 1a2i n LYS 63 N 0.00 0.24 -2.49 0.00 2.85 -1.26 -4.52 118.16 112.99 1a2i n LYS 63 Ca 0.00 0.12 -0.40 0.00 -1.05 0.00 0.00 58.31 56.98 1a2i n LYS 63 Cb 0.00 -1.50 -0.03 0.00 -0.65 0.00 0.00 35.03 32.85 1a2i n LYS 63 CO 0.00 0.00 0.00 0.20 -0.05 0.00 0.00 177.40 177.55 1a2i s GLY 64 N -2.61 1.00 0.28 2.58 0.00 -1.26 -2.78 107.32 104.53 1a2i s GLY 64 Ca 0.17 -1.84 0.03 0.00 0.00 0.00 0.00 44.72 43.08 1a2i s GLY 64 CO 0.29 2.78 1.78 -1.82 0.00 0.00 0.00 173.10 176.13 1a2i h TYR 65 N 10.25 0.96 0.00 1.90 3.20 -1.79 0.95 116.97 132.43 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 1.03 -0.28 0.00 0.00 1.54 0.00 0.00 36.73 39.02 1a2i h TYR 65 CO 1.22 0.24 0.00 0.98 -1.64 0.00 0.00 178.16 178.95 1a2i n TYR 66 N -4.79 0.00 -0.03 -3.82 4.19 -1.26 -2.75 117.16 108.70 1a2i n TYR 66 Ca 0.20 0.00 0.06 0.00 3.31 0.00 0.00 57.90 61.47 1a2i n TYR 66 Cb 0.49 -0.02 -0.16 0.00 0.49 0.00 0.00 39.34 40.14 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 -1.02 0.07 0.16 2.98 -0.00 0.32 -3.79 115.22 113.93 1a2i n HIS 67 Ca 0.23 0.02 0.10 0.00 0.46 0.00 0.00 57.72 58.53 1a2i n HIS 67 Cb 0.12 -0.65 0.27 0.00 -0.12 0.00 0.00 29.99 29.60 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 -2.41 0.75 0.06 3.57 0.24 -0.47 -2.11 118.33 117.96 1a2i n VAL 68 Ca -0.11 -0.78 0.01 0.00 -2.04 0.00 0.00 64.34 61.42 1a2i n VAL 68 Cb 0.71 0.44 -0.01 0.00 -1.47 0.00 0.00 33.84 33.52 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 1.24 5.28 0.09 7.34 2.81 -1.21 -3.78 117.12 128.88 1a2i n MET 69 Ca 0.20 -0.00 0.00 0.00 -1.81 0.00 0.00 57.70 56.09 1a2i n MET 69 Cb 0.51 -0.66 0.00 0.00 -0.71 0.00 0.00 33.22 32.36 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 -1.13 -1.41 -1.19 2.03 8.25 -1.25 -2.92 115.22 117.60 1a2i n HIS 70 Ca 0.00 0.25 -0.44 0.00 -0.26 0.00 0.00 57.72 57.27 1a2i n HIS 70 Cb 0.03 0.46 -0.05 0.00 1.12 0.00 0.00 29.99 31.55 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 -3.15 -0.45 -0.07 0.41 -0.08 -0.90 -4.05 116.55 108.26 1a2i n ASP 71 Ca 0.00 0.94 -0.22 0.00 -1.51 0.00 0.00 54.79 54.00 1a2i n ASP 71 Cb 0.00 -0.76 -0.12 0.00 2.34 0.00 0.00 41.12 42.57 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 1.05 0.67 -1.67 -0.67 5.02 -1.26 -4.59 118.16 116.70 1a2i n LYS 72 Ca 0.16 0.30 -0.17 0.00 -2.02 0.00 0.00 58.31 56.58 1a2i n LYS 72 Cb 0.13 -1.64 -0.10 0.00 -0.02 0.00 0.00 35.03 33.40 1a2i n LYS 72 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1a2i s ASN 73 N -6.94 3.73 0.00 4.39 0.01 -1.26 -4.80 114.94 110.07 1a2i s ASN 73 Ca -0.29 -0.90 -0.08 0.00 -0.71 0.00 0.00 52.86 50.88 1a2i s ASN 73 Cb 0.08 -2.59 0.00 0.00 0.41 0.00 0.00 41.25 39.16 1a2i s ASN 73 CO 0.65 -4.39 0.15 0.42 -1.51 0.00 0.00 177.10 172.42 1a2i s THR 74 N 15.81 0.08 0.41 1.60 -4.23 -1.26 -5.01 115.64 123.05 1a2i s THR 74 Ca 0.81 -0.66 0.33 0.00 -1.18 0.00 0.00 61.69 60.99 1a2i s THR 74 Cb -0.06 -0.44 0.36 0.00 1.34 0.00 0.00 72.50 73.70 1a2i s THR 74 CO 0.16 -0.36 2.13 0.50 -0.54 0.00 0.00 174.62 176.50 1a2i h LYS 75 N 4.27 0.00 -6.35 3.99 3.11 -1.96 -3.43 116.57 116.21 1a2i h LYS 75 Ca -0.31 0.00 -0.62 0.00 -2.81 0.00 0.00 60.65 56.91 1a2i h LYS 75 Cb 1.19 0.00 -0.15 0.00 -1.00 0.00 0.00 32.23 32.27 1a2i h LYS 75 CO 0.40 0.06 -0.77 -0.06 -2.81 0.00 0.00 179.45 176.28 1a2i s PHE 76 N -4.08 2.34 0.10 1.91 0.08 -1.26 -5.10 117.98 111.98 1a2i s PHE 76 Ca -0.03 -0.33 -0.31 0.00 0.12 0.00 0.00 56.93 56.39 1a2i s PHE 76 Cb 0.12 -1.07 -0.08 0.00 -0.57 0.00 0.00 43.02 41.42 1a2i s PHE 76 CO 0.53 0.63 1.50 0.15 -0.10 0.00 0.00 175.22 177.93 1a2i s LYS 77 N -3.21 4.26 0.32 0.44 1.02 -1.26 -5.00 119.74 116.30 1a2i s LYS 77 Ca 0.27 2.19 0.04 0.00 0.02 0.00 0.00 55.97 58.49 1a2i s LYS 77 Cb -0.06 -3.35 -0.02 0.00 -0.52 0.00 0.00 37.83 33.88 1a2i s LYS 77 CO 0.14 -0.57 0.47 -1.54 -0.92 0.00 0.00 175.35 172.93 1a2i s SER 78 N 1.51 6.15 0.04 2.83 1.04 -1.26 -4.84 113.70 119.16 1a2i s SER 78 Ca 0.68 0.10 -0.11 0.00 0.48 0.00 0.00 55.95 57.10 1a2i s SER 78 Cb -0.39 -1.67 -0.04 0.00 0.10 0.00 0.00 66.02 64.02 1a2i s SER 78 CO 0.30 -0.30 1.18 0.00 0.98 0.00 0.00 173.24 175.40 1a2i h VAL 80 N -0.20 1.22 0.19 0.00 2.07 -1.76 -0.01 116.25 117.76 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 0.23 0.72 -0.04 0.00 -1.52 0.00 0.00 31.29 30.68 1a2i h VAL 80 CO -0.14 0.29 -0.50 1.23 0.02 0.00 0.00 177.57 178.47 1a2i h GLY 81 N 0.93 -1.10 0.93 2.17 0.00 -1.40 1.54 103.07 106.14 1a2i h GLY 81 Ca 0.16 0.60 -0.02 0.00 0.00 0.00 0.00 47.33 48.07 1a2i h GLY 81 CO -0.00 -0.29 0.13 0.00 0.00 0.00 0.00 176.54 176.38 1a2i h HIS 83 N 0.40 0.59 -0.83 0.00 3.86 -0.47 0.52 115.15 119.22 1a2i h HIS 83 Ca 0.11 0.03 0.07 0.00 -1.16 0.00 0.00 60.37 59.43 1a2i h HIS 83 Cb 0.20 -0.15 -0.06 0.00 1.06 0.00 0.00 27.41 28.47 1a2i h HIS 83 CO -0.00 0.14 0.54 0.28 0.86 0.00 0.00 177.93 179.76 1a2i h VAL 84 N 0.53 1.02 -0.02 2.45 2.07 0.27 1.51 116.25 124.07 1a2i h VAL 84 Ca 0.39 -0.30 -0.20 0.00 0.82 0.00 0.00 66.70 67.41 1a2i h VAL 84 Cb 0.52 0.06 -0.01 0.00 -1.52 0.00 0.00 31.29 30.34 1a2i h VAL 84 CO -0.34 0.16 -0.84 -0.33 0.02 0.00 0.00 177.57 176.24 1a2i h GLU 85 N 0.89 0.32 0.13 1.57 4.39 -0.00 0.37 114.58 122.25 1a2i h GLU 85 Ca 0.37 -0.31 -0.01 0.00 0.34 0.00 0.00 59.36 59.75 1a2i h GLU 85 Cb 0.28 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.01 1a2i h GLU 85 CO -0.14 0.99 -0.06 0.28 -1.16 0.00 0.00 179.01 178.92 1a2i h VAL 86 N 0.19 0.93 -0.47 3.13 2.07 0.16 -3.26 116.25 119.00 1a2i h VAL 86 Ca -0.05 -1.22 -0.07 0.00 0.82 0.00 0.00 66.70 66.18 1a2i h VAL 86 Cb 1.45 1.58 -0.02 0.00 -1.52 0.00 0.00 31.29 32.78 1a2i h VAL 86 CO 0.14 0.25 0.00 0.00 0.02 0.00 0.00 177.57 177.98 1a2i h ALA 87 N -0.25 1.13 -0.98 1.67 0.00 0.19 -3.46 119.26 117.56 1a2i h ALA 87 Ca -0.02 -0.26 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1a2i h ALA 87 Cb 0.54 -0.19 0.00 0.00 0.00 0.00 0.00 17.79 18.14 1a2i h ALA 87 CO 0.03 0.56 0.00 0.41 0.00 0.00 0.00 179.25 180.25 1a2i n GLY 88 N -0.66 1.17 0.60 0.00 0.00 0.13 0.12 105.19 106.56 1a2i n GLY 88 Ca 0.02 0.43 0.08 0.00 0.00 0.00 0.00 46.02 46.55 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 9.66 2.61 -3.02 4.61 0.00 -1.26 -4.86 120.51 128.24 1a2i n ALA 89 Ca 0.00 -2.05 -0.44 0.00 0.00 0.00 0.00 53.44 50.95 1a2i n ALA 89 Cb 0.00 -0.53 -0.01 0.00 0.00 0.00 0.00 19.45 18.90 1a2i n ALA 89 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.50 177.84 1a2i s ASP 90 N -1.87 6.92 0.22 0.00 -1.08 0.12 -4.85 116.67 116.12 1a2i s ASP 90 Ca 0.33 -2.71 -0.11 0.00 -0.52 0.00 0.00 52.55 49.54 1a2i s ASP 90 Cb 0.26 -2.36 0.31 0.00 -1.46 0.00 0.00 42.92 39.67 1a2i s ASP 90 CO 0.08 -0.78 1.64 0.00 0.52 0.00 0.00 175.17 176.63 1a2i h ALA 91 N 7.73 0.58 -1.12 3.66 0.00 -1.89 1.67 119.26 129.89 1a2i h ALA 91 Ca 0.22 0.23 0.32 0.00 0.00 0.00 0.00 54.91 55.69 1a2i h ALA 91 Cb 0.94 0.42 -0.04 0.00 0.00 0.00 0.00 17.79 19.10 1a2i h ALA 91 CO 1.12 -0.42 0.99 0.00 0.00 0.00 0.00 179.25 180.95 1a2i h ALA 92 N 1.64 3.00 0.00 0.00 0.00 -1.96 1.44 119.26 123.37 1a2i h ALA 92 Ca 0.34 -0.04 -0.34 0.00 0.00 0.00 0.00 54.91 54.87 1a2i h ALA 92 Cb 0.56 0.08 -0.06 0.00 0.00 0.00 0.00 17.79 18.37 1a2i h ALA 92 CO -0.62 -1.57 -2.30 1.63 0.00 0.00 0.00 179.25 176.39 1a2i n LYS 93 N -3.72 0.57 0.00 0.00 4.76 0.42 -3.85 118.16 116.34 1a2i n LYS 93 Ca 0.24 0.13 0.03 0.00 -2.87 0.00 0.00 58.31 55.85 1a2i n LYS 93 Cb 1.35 -1.46 0.14 0.00 -1.84 0.00 0.00 35.03 33.22 1a2i n LYS 93 CO 0.00 0.00 0.00 0.36 -1.37 0.00 0.00 177.40 176.39 1a2i n LYS 94 N -3.17 0.01 -0.01 1.97 2.85 0.47 0.26 118.16 120.54 1a2i n LYS 94 Ca -0.41 0.37 0.10 0.00 -1.05 0.00 0.00 58.31 57.33 1a2i n LYS 94 Cb 0.93 -1.50 -0.16 0.00 -0.65 0.00 0.00 35.03 33.65 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 177.40 178.52 1a2i n LYS 95 N -1.48 0.61 -0.02 -1.58 4.81 0.45 -0.50 118.16 120.46 1a2i n LYS 95 Ca 0.02 -0.18 0.04 0.00 -0.87 0.00 0.00 58.31 57.32 1a2i n LYS 95 Cb 0.07 -1.49 0.04 0.00 0.02 0.00 0.00 35.03 33.67 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 -2.17 1.76 0.02 3.14 9.92 0.72 -3.63 116.55 126.31 1a2i n ASP 96 Ca -0.03 -1.41 0.00 0.00 -0.53 0.00 0.00 54.79 52.82 1a2i n ASP 96 Cb 0.53 -0.02 0.00 0.00 -0.64 0.00 0.00 41.12 40.99 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 0.39 0.22 -0.72 0.64 4.77 0.72 -1.69 117.00 121.33 1a2i n LEU 97 Ca 0.05 0.05 0.06 0.00 -0.03 0.00 0.00 56.01 56.14 1a2i n LEU 97 Cb 0.21 -0.05 0.18 0.00 -2.33 0.00 0.00 43.42 41.43 1a2i n LEU 97 CO 0.05 -0.24 0.65 0.35 -1.33 0.00 0.00 177.39 176.87 1a2i n THR 98 N -3.06 1.11 -1.96 -5.08 -2.24 -0.99 -4.80 114.28 97.27 1a2i n THR 98 Ca 0.00 -1.07 -0.37 0.00 -2.27 0.00 0.00 64.05 60.34 1a2i n THR 98 Cb 0.33 0.44 0.03 0.00 -2.10 0.00 0.00 70.33 69.02 1a2i n THR 98 CO 0.00 0.00 0.00 -0.83 -0.57 0.00 0.00 175.07 173.67 1a2i s GLY 99 N -1.07 2.82 -0.02 3.38 0.00 0.35 -4.84 107.32 107.94 1a2i s GLY 99 Ca 0.27 1.14 -0.11 0.00 0.00 0.00 0.00 44.72 46.02 1a2i s GLY 99 CO 0.17 1.61 0.76 0.00 0.00 0.00 0.00 173.10 175.64 1a2i s LYS 101 N -2.59 0.48 -1.17 0.00 2.20 -1.26 -4.65 119.74 112.76 1a2i s LYS 101 Ca -0.14 -0.70 -0.05 0.00 -0.36 0.00 0.00 55.97 54.72 1a2i s LYS 101 Cb 0.05 -0.24 0.01 0.00 -1.51 0.00 0.00 37.83 36.14 1a2i s LYS 101 CO 0.87 0.04 0.72 1.17 -0.36 0.00 0.00 175.35 177.79 1a2i n LYS 102 N 1.58 -5.17 -2.25 4.03 3.00 -1.10 -4.93 118.16 113.32 1a2i n LYS 102 Ca -0.22 0.70 -0.07 0.00 -0.00 0.00 0.00 58.31 58.71 1a2i n LYS 102 Cb 0.55 -5.22 -0.00 0.00 0.00 0.00 0.00 35.03 30.35 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 -1.90 1.66 0.13 3.14 3.41 0.52 -4.67 113.62 115.92 1a2i n SER 103 Ca -0.04 -1.52 -0.00 0.00 -0.26 0.00 0.00 58.87 57.04 1a2i n SER 103 Cb 0.57 0.01 0.14 0.00 -0.26 0.00 0.00 64.21 64.68 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 -1.58 -3.36 116.57 117.75 1a2i h LYS 104 Ca -0.10 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.37 1a2i h LYS 104 Cb 0.34 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.99 1a2i h LYS 104 CO 0.15 0.62 -0.14 0.00 -1.08 0.00 0.00 179.45 179.01 1a2i s HIS 106 N -1.36 3.55 0.00 0.00 3.76 -1.26 -4.52 115.29 115.46 1a2i s HIS 106 Ca -0.04 0.71 0.00 0.00 -0.15 0.00 0.00 55.06 55.58 1a2i s HIS 106 Cb 0.01 -2.11 0.00 0.00 1.11 0.00 0.00 32.58 31.59 1a2i s HIS 106 CO 0.06 0.49 0.00 0.39 -0.85 0.00 0.00 174.74 174.83