#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 4.53 0.83 0.00 0.04 -1.26 -5.03 135.00 134.11 1a2i s PRO 2 Ca 0.00 1.74 -0.12 0.00 0.04 0.00 0.00 61.00 62.66 1a2i s PRO 2 Cb 0.00 -3.30 0.09 0.00 0.04 0.00 0.00 34.50 31.32 1a2i s PRO 2 CO 0.00 -0.06 1.11 0.15 0.04 0.00 0.00 177.00 178.24 1a2i s LYS 3 N 0.18 1.81 0.70 4.56 -0.14 -1.26 -5.01 119.74 120.59 1a2i s LYS 3 Ca 0.53 0.54 -0.15 0.00 -1.36 0.00 0.00 55.97 55.53 1a2i s LYS 3 Cb -0.29 -1.90 0.02 0.00 -1.68 0.00 0.00 37.83 33.98 1a2i s LYS 3 CO 0.33 -1.79 1.18 0.00 -0.76 0.00 0.00 175.35 174.31 1a2i s ALA 4 N -3.19 2.25 0.80 5.17 0.00 -1.26 -5.00 121.76 120.53 1a2i s ALA 4 Ca 0.62 0.78 -0.12 0.00 0.00 0.00 0.00 51.96 53.24 1a2i s ALA 4 Cb -0.15 -3.42 0.07 0.00 0.00 0.00 0.00 23.12 19.63 1a2i s ALA 4 CO 0.54 -1.64 1.10 -1.25 0.00 0.00 0.00 175.76 174.51 1a2i s PRO 5 N -3.93 2.03 0.96 0.00 0.04 -1.26 -5.03 135.00 127.81 1a2i s PRO 5 Ca 0.72 0.62 -0.14 0.00 0.04 0.00 0.00 61.00 62.23 1a2i s PRO 5 Cb -0.26 -1.91 0.22 0.00 0.04 0.00 0.00 34.50 32.58 1a2i s PRO 5 CO 0.43 -1.65 0.50 0.00 0.04 0.00 0.00 177.00 176.32 1a2i n ALA 6 N -3.45 -3.06 -2.03 8.56 0.00 -1.26 -4.77 120.51 114.50 1a2i n ALA 6 Ca 0.07 -0.89 -0.19 0.00 0.00 0.00 0.00 53.44 52.43 1a2i n ALA 6 Cb 0.56 -0.08 0.02 0.00 0.00 0.00 0.00 19.45 19.95 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 -2.37 5.52 0.00 0.00 1.47 -1.26 -4.49 116.67 115.54 1a2i s ASP 7 Ca 0.39 -0.21 0.00 0.00 1.18 0.00 0.00 52.55 53.90 1a2i s ASP 7 Cb -0.07 -0.81 0.00 0.00 -0.34 0.00 0.00 42.92 41.70 1a2i s ASP 7 CO 0.33 -0.90 0.00 0.61 0.68 0.00 0.00 175.17 175.88 1a2i n GLY 8 N -2.05 0.42 3.56 2.12 0.00 -1.25 -4.98 105.19 103.01 1a2i n GLY 8 Ca 0.07 -1.00 -0.40 0.00 0.00 0.00 0.00 46.02 44.69 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 3.29 0.07 0.99 1.98 -1.13 -4.86 118.68 119.02 1a2i s LEU 9 Ca 0.00 0.11 0.06 0.00 -2.89 0.00 0.00 54.13 51.41 1a2i s LEU 9 Cb 0.00 -2.74 -0.04 0.00 0.66 0.00 0.00 46.19 44.07 1a2i s LEU 9 CO 0.00 -1.98 -0.08 -1.59 -1.89 0.00 0.00 176.35 170.81 1a2i s LYS 10 N 6.11 2.29 -0.22 1.98 -2.85 -1.26 0.74 119.74 126.53 1a2i s LYS 10 Ca 0.53 -0.92 0.02 0.00 -1.00 0.00 0.00 55.97 54.60 1a2i s LYS 10 Cb -0.11 -2.38 0.04 0.00 -2.06 0.00 0.00 37.83 33.32 1a2i s LYS 10 CO 0.21 0.54 -0.14 0.00 0.10 0.00 0.00 175.35 176.06 1a2i s MET 11 N -1.98 2.44 -0.85 1.78 0.23 0.36 -4.96 119.30 116.32 1a2i s MET 11 Ca 0.21 -1.04 0.01 0.00 -1.03 0.00 0.00 55.69 53.83 1a2i s MET 11 Cb -0.11 -2.66 0.29 0.00 -1.53 0.00 0.00 34.83 30.82 1a2i s MET 11 CO 0.12 -0.41 1.17 -1.91 -2.03 0.00 0.00 175.02 171.96 1a2i n GLU 12 N 4.56 3.67 0.00 3.16 0.00 -1.26 -2.70 120.64 128.07 1a2i n GLU 12 Ca -0.17 -4.65 0.11 0.00 0.00 0.00 0.00 57.16 52.45 1a2i n GLU 12 Cb 0.46 -2.38 -0.07 0.00 0.00 0.00 0.00 31.44 29.45 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 0.85 4.14 -2.48 4.31 0.00 -1.26 -4.97 120.51 121.11 1a2i n ALA 13 Ca 0.30 -0.53 -0.24 0.00 0.00 0.00 0.00 53.44 52.97 1a2i n ALA 13 Cb 0.36 -0.83 -0.09 0.00 0.00 0.00 0.00 19.45 18.89 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 -3.11 0.66 -0.87 0.00 -4.23 -1.26 -5.00 115.64 101.84 1a2i s THR 14 Ca 0.05 -2.00 0.10 0.00 -1.18 0.00 0.00 61.69 58.67 1a2i s THR 14 Cb 0.16 -2.45 0.10 0.00 1.34 0.00 0.00 72.50 71.64 1a2i s THR 14 CO 0.85 0.00 1.33 1.17 -0.54 0.00 0.00 174.62 177.42 1a2i n LYS 15 N -0.83 0.03 -3.91 3.99 4.81 -1.26 -3.95 118.16 117.04 1a2i n LYS 15 Ca -0.04 0.40 -0.30 0.00 -0.87 0.00 0.00 58.31 57.50 1a2i n LYS 15 Cb 0.65 -1.58 -0.14 0.00 0.02 0.00 0.00 35.03 33.97 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 -3.09 1.46 0.78 1.64 -1.52 -1.26 -5.11 119.66 112.56 1a2i s GLN 16 Ca 0.03 -1.97 -0.11 0.00 -1.95 0.00 0.00 55.36 51.36 1a2i s GLN 16 Cb 0.05 -2.91 0.06 0.00 -0.22 0.00 0.00 33.01 29.99 1a2i s GLN 16 CO 0.17 -1.03 1.09 -1.25 -0.25 0.00 0.00 175.29 174.02 1a2i s PRO 17 N 0.62 2.23 0.03 2.91 0.04 -1.25 -4.85 135.00 134.72 1a2i s PRO 17 Ca 0.13 0.69 -0.08 0.00 0.04 0.00 0.00 61.00 61.78 1a2i s PRO 17 Cb -0.21 -1.93 0.00 0.00 0.04 0.00 0.00 34.50 32.40 1a2i s PRO 17 CO -0.07 -1.53 0.16 0.08 0.04 0.00 0.00 177.00 175.67 1a2i s VAL 18 N -3.14 0.11 -0.24 -0.36 1.01 -1.10 -4.82 120.40 111.86 1a2i s VAL 18 Ca 0.60 -0.88 0.00 0.00 0.00 0.00 0.00 61.98 61.71 1a2i s VAL 18 Cb -0.14 -0.79 0.04 0.00 0.00 0.00 0.00 36.38 35.48 1a2i s VAL 18 CO 0.54 -0.49 -0.10 -0.69 0.00 0.00 0.00 175.10 174.36 1a2i s VAL 19 N -2.27 2.49 0.31 2.92 1.01 -1.26 -0.49 120.40 123.12 1a2i s VAL 19 Ca -0.08 -1.20 0.06 0.00 0.00 0.00 0.00 61.98 60.76 1a2i s VAL 19 Cb -0.03 -2.29 -0.01 0.00 0.00 0.00 0.00 36.38 34.05 1a2i s VAL 19 CO -0.02 0.19 0.45 0.12 0.00 0.00 0.00 175.10 175.84 1a2i s PHE 20 N 1.25 3.21 -0.07 5.22 5.36 0.23 -4.93 117.98 128.24 1a2i s PHE 20 Ca -0.02 -0.15 -0.05 0.00 -0.96 0.00 0.00 56.93 55.75 1a2i s PHE 20 Cb -0.17 -1.89 0.02 0.00 -0.34 0.00 0.00 43.02 40.64 1a2i s PHE 20 CO -0.06 0.10 0.17 -0.80 -1.46 0.00 0.00 175.22 173.17 1a2i s ASN 21 N -4.12 -0.17 0.11 6.13 0.01 -1.26 -2.83 114.94 112.80 1a2i s ASN 21 Ca 0.42 0.35 0.23 0.00 -0.71 0.00 0.00 52.86 53.15 1a2i s ASN 21 Cb -0.09 0.32 -0.01 0.00 0.41 0.00 0.00 41.25 41.87 1a2i s ASN 21 CO 0.31 -0.09 0.97 1.41 -1.51 0.00 0.00 177.10 178.18 1a2i n HIS 22 N 3.40 0.58 1.72 2.20 8.25 -1.26 -3.65 115.22 126.46 1a2i n HIS 22 Ca -0.17 0.17 0.15 0.00 -0.26 0.00 0.00 57.72 57.61 1a2i n HIS 22 Cb 0.57 -0.71 0.85 0.00 1.12 0.00 0.00 29.99 31.81 1a2i n HIS 22 CO 0.00 0.00 0.00 0.45 0.64 0.00 0.00 176.34 177.43 1a2i n SER 23 N -2.36 0.00 -0.08 0.41 2.88 -1.26 -2.90 113.62 110.31 1a2i n SER 23 Ca 0.00 -0.64 -0.10 0.00 -1.33 0.00 0.00 58.87 56.80 1a2i n SER 23 Cb 0.51 -0.11 -0.10 0.00 -0.75 0.00 0.00 64.21 63.76 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 -1.11 1.00 -1.16 2.46 -1.04 -1.24 -4.47 114.28 108.71 1a2i n THR 24 Ca 0.20 -0.49 -0.27 0.00 -2.04 0.00 0.00 64.05 61.45 1a2i n THR 24 Cb 0.16 -0.90 0.13 0.00 -1.82 0.00 0.00 70.33 67.90 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 2.94 -0.03 -1.42 8.25 -1.20 -4.44 115.22 116.54 1a2i n HIS 25 Ca -0.28 -2.23 -0.06 0.00 -0.26 0.00 0.00 57.72 54.89 1a2i n HIS 25 Cb 0.89 -1.11 0.13 0.00 1.12 0.00 0.00 29.99 31.03 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 1.35 0.62 0.00 -0.41 1.57 -1.75 -1.81 116.57 116.13 1a2i h LYS 26 Ca 0.59 -0.26 0.00 0.00 -1.87 0.00 0.00 60.65 59.11 1a2i h LYS 26 Cb 1.96 -0.02 0.00 0.00 0.08 0.00 0.00 32.23 34.25 1a2i h LYS 26 CO 1.23 0.83 0.00 -1.13 -0.57 0.00 0.00 179.45 179.80 1a2i n SER 27 N -4.10 0.60 -4.82 0.86 3.41 -1.26 -4.73 113.62 103.58 1a2i n SER 27 Ca -0.00 0.60 -0.37 0.00 -0.26 0.00 0.00 58.87 58.84 1a2i n SER 27 Cb 0.44 -0.74 -0.06 0.00 -0.26 0.00 0.00 64.21 63.59 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 -3.17 4.68 0.29 -3.33 1.01 -0.68 -5.04 120.40 114.16 1a2i s VAL 28 Ca 0.08 1.17 -0.29 0.00 0.00 0.00 0.00 61.98 62.94 1a2i s VAL 28 Cb 0.11 -3.86 -0.10 0.00 0.00 0.00 0.00 36.38 32.54 1a2i s VAL 28 CO 0.47 0.34 1.15 -0.75 0.00 0.00 0.00 175.10 176.31 1a2i s LYS 29 N -1.65 4.58 0.51 2.72 2.47 -1.26 -4.90 119.74 122.21 1a2i s LYS 29 Ca 0.37 1.89 0.21 0.00 -1.56 0.00 0.00 55.97 56.88 1a2i s LYS 29 Cb -0.18 -3.17 1.35 0.00 -1.46 0.00 0.00 37.83 34.38 1a2i s LYS 29 CO 0.20 0.12 2.10 0.00 0.16 0.00 0.00 175.35 177.94 1a2i n GLY 31 N -1.12 -0.89 0.12 0.00 0.00 -1.26 -0.63 105.19 101.41 1a2i n GLY 31 Ca -0.03 -0.23 0.02 0.00 0.00 0.00 0.00 46.02 45.78 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 0.39 0.00 0.00 1.61 1.82 -0.85 -3.35 116.42 116.04 1a2i h ASP 32 Ca 0.00 0.00 -0.07 0.00 -0.39 0.00 0.00 57.03 56.57 1a2i h ASP 32 Cb 0.14 0.00 -0.01 0.00 0.68 0.00 0.00 39.33 40.14 1a2i h ASP 32 CO 0.00 0.50 -0.88 0.00 -1.61 0.00 0.00 179.24 177.25 1a2i n HIS 34 N -3.63 1.10 -1.28 0.00 8.25 0.20 -4.93 115.22 114.93 1a2i n HIS 34 Ca -0.11 -2.02 -0.40 0.00 -0.26 0.00 0.00 57.72 54.93 1a2i n HIS 34 Cb 0.38 -1.83 0.01 0.00 1.12 0.00 0.00 29.99 29.67 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 3.26 -2.46 -2.43 4.41 1.44 -1.26 -4.63 115.22 113.55 1a2i n HIS 35 Ca 0.52 0.53 -0.42 0.00 -2.01 0.00 0.00 57.72 56.34 1a2i n HIS 35 Cb 0.45 -1.74 -0.03 0.00 0.12 0.00 0.00 29.99 28.80 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 -1.04 4.31 -0.28 -1.40 0.04 -1.26 -4.84 135.00 130.53 1a2i s PRO 36 Ca 0.58 1.69 -0.05 0.00 0.04 0.00 0.00 61.00 63.27 1a2i s PRO 36 Cb -0.56 -3.62 0.01 0.00 0.04 0.00 0.00 34.50 30.38 1a2i s PRO 36 CO 0.64 -0.53 0.04 0.08 0.04 0.00 0.00 177.00 177.27 1a2i s VAL 37 N 2.61 3.64 0.00 -0.36 1.01 -0.96 -4.34 120.40 121.99 1a2i s VAL 37 Ca 0.56 -0.79 0.00 0.00 0.00 0.00 0.00 61.98 61.75 1a2i s VAL 37 Cb -0.24 -2.87 0.00 0.00 0.00 0.00 0.00 36.38 33.27 1a2i s VAL 37 CO 0.20 0.11 0.00 -3.20 0.00 0.00 0.00 175.10 172.22 1a2i n ASN 38 N 4.81 0.00 0.00 3.32 2.85 -1.26 -3.03 115.26 121.95 1a2i n ASN 38 Ca -0.15 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.32 1a2i n ASN 38 Cb 0.48 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.50 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 1a2i n GLY 39 N -2.00 0.74 3.63 8.20 0.00 -1.26 -5.09 105.19 109.41 1a2i n GLY 39 Ca 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.69 1a2i n GLY 39 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s LYS 40 N -0.59 2.76 -0.14 1.61 -2.85 -1.17 -5.04 119.74 114.32 1a2i s LYS 40 Ca 0.00 -0.58 -0.04 0.00 -1.00 0.00 0.00 55.97 54.35 1a2i s LYS 40 Cb 0.00 -2.63 -0.03 0.00 -2.06 0.00 0.00 37.83 33.11 1a2i s LYS 40 CO 0.00 0.65 0.01 -1.21 0.10 0.00 0.00 175.35 174.89 1a2i s GLU 41 N -1.18 3.55 0.25 1.78 2.02 -1.26 -2.26 118.70 121.60 1a2i s GLU 41 Ca 0.16 -0.42 -0.11 0.00 0.02 0.00 0.00 54.97 54.61 1a2i s GLU 41 Cb -0.11 -2.97 -0.01 0.00 0.10 0.00 0.00 34.13 31.14 1a2i s GLU 41 CO 0.05 0.40 0.45 0.34 0.02 0.00 0.00 175.26 176.52 1a2i s ASP 42 N -0.05 0.01 -0.64 -0.19 -1.08 -1.26 -5.09 116.67 108.37 1a2i s ASP 42 Ca 0.04 -1.02 0.00 0.00 -0.52 0.00 0.00 52.55 51.05 1a2i s ASP 42 Cb -0.13 0.57 0.16 0.00 -1.46 0.00 0.00 42.92 42.07 1a2i s ASP 42 CO 0.02 -1.13 0.44 -0.31 0.52 0.00 0.00 175.17 174.71 1a2i s TYR 43 N -3.94 3.41 0.44 -5.34 2.02 -1.26 -4.86 117.35 107.83 1a2i s TYR 43 Ca 0.25 -2.97 0.04 0.00 -0.37 0.00 0.00 57.07 54.02 1a2i s TYR 43 Cb 0.00 -3.04 -0.04 0.00 -0.40 0.00 0.00 41.96 38.48 1a2i s TYR 43 CO 0.10 -0.76 0.03 1.03 -1.57 0.00 0.00 175.55 174.37 1a2i s ARG 44 N -0.46 2.02 0.08 -0.62 0.52 -1.26 -5.12 118.95 114.11 1a2i s ARG 44 Ca 0.19 -2.22 -0.27 0.00 -0.52 0.00 0.00 55.73 52.91 1a2i s ARG 44 Cb -0.19 -1.39 -0.06 0.00 0.52 0.00 0.00 34.95 33.84 1a2i s ARG 44 CO -0.05 -0.25 0.85 0.15 0.02 0.00 0.00 175.30 176.02 1a2i s LYS 45 N -3.80 4.59 0.11 3.54 3.01 -1.26 -4.96 119.74 120.97 1a2i s LYS 45 Ca 0.22 1.23 -0.21 0.00 -1.01 0.00 0.00 55.97 56.19 1a2i s LYS 45 Cb 0.05 -3.36 -0.09 0.00 -1.01 0.00 0.00 37.83 33.43 1a2i s LYS 45 CO 0.11 0.28 1.73 0.00 0.51 0.00 0.00 175.35 177.98 1a2i n GLY 47 N -1.14 2.96 3.75 0.00 0.00 -1.26 -2.85 105.19 106.65 1a2i n GLY 47 Ca -0.05 -1.11 -0.37 0.00 0.00 0.00 0.00 46.02 44.50 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 1.45 5.28 -0.36 2.61 2.01 -0.98 -4.92 115.64 120.72 1a2i s THR 48 Ca 0.60 0.59 -0.31 0.00 0.31 0.00 0.00 61.69 62.88 1a2i s THR 48 Cb 0.26 -3.64 -0.09 0.00 0.01 0.00 0.00 72.50 69.04 1a2i s THR 48 CO -0.01 0.42 2.26 0.00 -0.69 0.00 0.00 174.62 176.61 1a2i n ALA 49 N 3.28 1.25 0.00 7.40 0.00 -1.26 0.58 120.51 131.76 1a2i n ALA 49 Ca -0.12 -0.27 0.00 0.00 0.00 0.00 0.00 53.44 53.04 1a2i n ALA 49 Cb 0.52 -2.77 0.00 0.00 0.00 0.00 0.00 19.45 17.20 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 6.20 1.77 0.00 0.00 0.00 -1.26 -5.00 105.19 106.90 1a2i n GLY 50 Ca 0.38 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.40 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 2.70 -3.50 0.00 8.25 -1.13 -4.74 115.22 116.80 1a2i n HIS 52 Ca 0.00 -3.03 -0.27 0.00 -0.26 0.00 0.00 57.72 54.16 1a2i n HIS 52 Cb 0.00 -1.04 -0.09 0.00 1.12 0.00 0.00 29.99 29.98 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 1.03 1.53 -0.02 0.41 2.03 -1.25 -4.36 116.55 115.91 1a2i n ASP 53 Ca 0.29 -2.90 0.01 0.00 0.52 0.00 0.00 54.79 52.71 1a2i n ASP 53 Cb 0.35 -0.65 -0.08 0.00 -0.72 0.00 0.00 41.12 40.02 1a2i n ASP 53 CO 0.00 0.00 0.00 -0.24 -1.92 0.00 0.00 177.20 175.04 1a2i n SER 54 N 1.86 2.70 -3.40 1.67 2.88 -1.15 -4.85 113.62 113.33 1a2i n SER 54 Ca 0.25 0.00 -0.24 0.00 -1.33 0.00 0.00 58.87 57.55 1a2i n SER 54 Cb 0.44 1.16 0.00 0.00 -0.75 0.00 0.00 64.21 65.06 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 -2.06 -3.63 -3.65 -1.46 2.81 -1.26 -4.92 117.12 102.96 1a2i n MET 55 Ca -0.07 0.51 -0.29 0.00 -1.81 0.00 0.00 57.70 56.04 1a2i n MET 55 Cb 0.49 -5.25 -0.14 0.00 -0.71 0.00 0.00 33.22 27.61 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 -2.78 3.67 0.15 7.83 -1.08 -1.26 -4.98 116.67 118.22 1a2i s ASP 56 Ca 0.42 -1.90 -0.15 0.00 -0.52 0.00 0.00 52.55 50.40 1a2i s ASP 56 Cb -0.22 -0.73 0.02 0.00 -1.46 0.00 0.00 42.92 40.53 1a2i s ASP 56 CO 0.52 -0.37 1.72 0.50 0.52 0.00 0.00 175.17 178.06 1a2i h LYS 57 N 7.64 0.67 -2.37 4.34 3.11 -1.97 -2.90 116.57 125.10 1a2i h LYS 57 Ca -0.08 -0.11 -0.40 0.00 -2.81 0.00 0.00 60.65 57.25 1a2i h LYS 57 Cb 0.99 -0.12 -0.04 0.00 -1.00 0.00 0.00 32.23 32.05 1a2i h LYS 57 CO 0.43 0.59 1.23 1.17 -2.81 0.00 0.00 179.45 180.06 1a2i n LYS 58 N -4.62 2.72 -3.21 1.90 3.00 -1.26 -4.51 118.16 112.19 1a2i n LYS 58 Ca 0.01 -1.60 0.00 0.00 -0.00 0.00 0.00 58.31 56.72 1a2i n LYS 58 Cb 0.13 -2.31 -0.01 0.00 0.00 0.00 0.00 35.03 32.84 1a2i n LYS 58 CO 0.00 0.00 0.00 0.34 0.00 0.00 0.00 177.40 177.74 1a2i s ASP 59 N 1.88 -1.31 -0.05 3.14 -1.08 -1.10 -5.14 116.67 113.01 1a2i s ASP 59 Ca 0.67 -0.54 -0.16 0.00 -0.52 0.00 0.00 52.55 52.01 1a2i s ASP 59 Cb 0.27 1.86 -0.05 0.00 -1.46 0.00 0.00 42.92 43.54 1a2i s ASP 59 CO -0.04 -0.22 0.42 -0.54 0.52 0.00 0.00 175.17 175.31 1a2i s LYS 60 N 2.13 4.10 0.00 4.34 3.01 -1.26 -4.23 119.74 127.83 1a2i s LYS 60 Ca 0.14 0.40 0.00 0.00 -1.01 0.00 0.00 55.97 55.51 1a2i s LYS 60 Cb -0.07 -3.31 0.00 0.00 -1.01 0.00 0.00 37.83 33.44 1a2i s LYS 60 CO -0.13 0.47 0.00 -1.13 0.51 0.00 0.00 175.35 175.07 1a2i n SER 61 N 2.58 0.00 0.00 2.83 3.41 -1.26 -5.01 113.62 116.18 1a2i n SER 61 Ca -0.11 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.50 1a2i n SER 61 Cb 0.52 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.47 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1a2i n ALA 62 N 0.00 0.00 0.67 7.33 0.00 -1.26 -4.91 120.51 122.34 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 0.36 0.00 0.00 0.00 177.50 177.86 1a2i n LYS 63 N -1.14 0.14 -2.44 0.00 2.85 -1.26 -4.48 118.16 111.83 1a2i n LYS 63 Ca 0.00 0.17 -0.38 0.00 -1.05 0.00 0.00 58.31 57.05 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 -2.73 0.95 0.29 2.58 0.00 -1.26 -2.92 107.32 104.24 1a2i s GLY 64 Ca 0.12 -1.92 0.05 0.00 0.00 0.00 0.00 44.72 42.97 1a2i s GLY 64 CO 0.26 2.87 1.75 -1.82 0.00 0.00 0.00 173.10 176.15 1a2i h TYR 65 N 10.34 0.91 0.00 1.90 3.20 -1.78 1.32 116.97 132.87 1a2i h TYR 65 Ca 0.09 0.04 0.00 0.00 3.14 0.00 0.00 58.73 62.00 1a2i h TYR 65 Cb 1.02 -0.26 0.00 0.00 1.54 0.00 0.00 36.73 39.03 1a2i h TYR 65 CO 1.24 0.14 0.00 0.98 -1.64 0.00 0.00 178.16 178.87 1a2i n TYR 66 N -4.87 0.00 0.46 -3.82 4.19 -1.26 -2.54 117.16 109.32 1a2i n TYR 66 Ca 0.22 0.00 0.10 0.00 3.31 0.00 0.00 57.90 61.53 1a2i n TYR 66 Cb 0.59 0.00 -0.14 0.00 0.49 0.00 0.00 39.34 40.28 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 -1.00 0.00 -0.08 2.98 -0.00 0.45 -3.84 115.22 113.73 1a2i n HIS 67 Ca 0.23 0.00 0.10 0.00 0.46 0.00 0.00 57.72 58.51 1a2i n HIS 67 Cb 0.11 -0.24 0.23 0.00 -0.12 0.00 0.00 29.99 29.97 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 -1.84 0.79 0.07 3.57 0.24 -0.66 -2.82 118.33 117.68 1a2i n VAL 68 Ca -0.00 -0.90 0.02 0.00 -2.04 0.00 0.00 64.34 61.43 1a2i n VAL 68 Cb 0.42 0.69 -0.03 0.00 -1.47 0.00 0.00 33.84 33.45 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 1.27 2.01 0.08 7.34 2.81 -1.20 -3.70 117.12 125.73 1a2i n MET 69 Ca 0.19 -0.03 0.00 0.00 -1.81 0.00 0.00 57.70 56.05 1a2i n MET 69 Cb 0.55 -0.97 0.00 0.00 -0.71 0.00 0.00 33.22 32.09 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 -1.47 -1.24 -1.65 2.03 8.25 -1.25 -2.66 115.22 117.23 1a2i n HIS 70 Ca -0.00 0.22 -0.64 0.00 -0.26 0.00 0.00 57.72 57.03 1a2i n HIS 70 Cb 0.10 0.36 -0.09 0.00 1.12 0.00 0.00 29.99 31.48 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 -3.24 1.14 0.07 0.41 2.03 -1.13 -4.00 116.55 111.83 1a2i n ASP 71 Ca 0.00 1.12 -0.21 0.00 0.52 0.00 0.00 54.79 56.22 1a2i n ASP 71 Cb 0.00 -0.83 -0.15 0.00 -0.72 0.00 0.00 41.12 39.42 1a2i n ASP 71 CO 0.00 0.00 0.00 0.11 -1.92 0.00 0.00 177.20 175.39 1a2i h LYS 72 N 4.78 0.36 -5.28 -0.67 1.57 -1.96 -3.42 116.57 111.95 1a2i h LYS 72 Ca -0.41 -0.61 -0.18 0.00 -1.87 0.00 0.00 60.65 57.58 1a2i h LYS 72 Cb 1.30 0.23 -0.02 0.00 0.08 0.00 0.00 32.23 33.81 1a2i h LYS 72 CO 0.93 1.26 0.57 0.09 -0.57 0.00 0.00 179.45 181.74 1a2i n ASN 73 N -3.55 2.26 -3.94 0.86 3.02 -1.26 -4.75 115.26 107.89 1a2i n ASN 73 Ca -0.23 -2.60 -0.09 0.00 -0.03 0.00 0.00 54.58 51.62 1a2i n ASN 73 Cb 1.07 -1.74 -0.09 0.00 -0.61 0.00 0.00 39.78 38.40 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 14.11 0.14 0.41 3.41 -4.23 -1.26 -5.02 115.64 123.21 1a2i s THR 74 Ca 0.75 -1.17 0.29 0.00 -1.18 0.00 0.00 61.69 60.38 1a2i s THR 74 Cb -0.03 -0.97 0.31 0.00 1.34 0.00 0.00 72.50 73.15 1a2i s THR 74 CO 0.16 -0.64 2.09 0.50 -0.54 0.00 0.00 174.62 176.19 1a2i h LYS 75 N 3.57 0.00 -6.30 3.99 3.64 -1.94 -3.43 116.57 116.10 1a2i h LYS 75 Ca -0.33 0.00 -0.61 0.00 -1.27 0.00 0.00 60.65 58.44 1a2i h LYS 75 Cb 1.18 0.00 -0.14 0.00 -0.41 0.00 0.00 32.23 32.86 1a2i h LYS 75 CO 0.52 0.10 -0.76 -0.06 -2.27 0.00 0.00 179.45 176.99 1a2i s PHE 76 N -4.16 2.36 0.11 1.91 0.08 -1.26 -5.09 117.98 111.92 1a2i s PHE 76 Ca -0.03 -0.32 -0.31 0.00 0.12 0.00 0.00 56.93 56.40 1a2i s PHE 76 Cb 0.13 -1.06 -0.09 0.00 -0.57 0.00 0.00 43.02 41.43 1a2i s PHE 76 CO 0.57 0.66 1.53 0.15 -0.10 0.00 0.00 175.22 178.02 1a2i s LYS 77 N -3.34 4.24 0.32 0.44 1.02 -1.26 -4.98 119.74 116.18 1a2i s LYS 77 Ca 0.28 2.24 0.03 0.00 0.02 0.00 0.00 55.97 58.54 1a2i s LYS 77 Cb -0.06 -3.35 -0.03 0.00 -0.52 0.00 0.00 37.83 33.88 1a2i s LYS 77 CO 0.15 -0.60 0.48 -1.54 -0.92 0.00 0.00 175.35 172.92 1a2i s SER 78 N 1.57 6.21 0.04 2.83 1.04 -1.26 -4.85 113.70 119.27 1a2i s SER 78 Ca 0.69 0.20 -0.11 0.00 0.48 0.00 0.00 55.95 57.21 1a2i s SER 78 Cb -0.40 -1.80 -0.04 0.00 0.10 0.00 0.00 66.02 63.88 1a2i s SER 78 CO 0.31 -0.27 1.18 0.00 0.98 0.00 0.00 173.24 175.44 1a2i h VAL 80 N -0.20 1.22 0.07 0.00 2.07 -1.73 -0.46 116.25 117.22 1a2i h VAL 80 Ca 0.01 -0.82 0.02 0.00 0.82 0.00 0.00 66.70 66.73 1a2i h VAL 80 Cb 0.23 0.70 -0.05 0.00 -1.52 0.00 0.00 31.29 30.64 1a2i h VAL 80 CO -0.14 0.30 -0.48 1.23 0.02 0.00 0.00 177.57 178.50 1a2i h GLY 81 N 0.96 -0.99 0.94 2.17 0.00 -1.40 1.38 103.07 106.13 1a2i h GLY 81 Ca 0.17 0.59 -0.02 0.00 0.00 0.00 0.00 47.33 48.06 1a2i h GLY 81 CO 0.00 -0.26 0.14 0.00 0.00 0.00 0.00 176.54 176.42 1a2i h HIS 83 N 0.47 0.57 -0.87 0.00 3.86 -0.38 0.42 115.15 119.21 1a2i h HIS 83 Ca 0.13 0.03 0.10 0.00 -1.16 0.00 0.00 60.37 59.47 1a2i h HIS 83 Cb 0.21 -0.14 -0.06 0.00 1.06 0.00 0.00 27.41 28.48 1a2i h HIS 83 CO 0.00 0.12 0.56 0.28 0.86 0.00 0.00 177.93 179.76 1a2i h VAL 84 N 0.50 0.95 -0.03 2.45 2.07 0.23 1.50 116.25 123.93 1a2i h VAL 84 Ca 0.39 -0.29 -0.19 0.00 0.82 0.00 0.00 66.70 67.43 1a2i h VAL 84 Cb 0.54 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.35 1a2i h VAL 84 CO -0.35 0.15 -0.81 -0.33 0.02 0.00 0.00 177.57 176.24 1a2i h GLU 85 N 0.83 0.33 0.12 1.57 4.39 -0.06 0.33 114.58 122.09 1a2i h GLU 85 Ca 0.40 -0.31 -0.01 0.00 0.34 0.00 0.00 59.36 59.79 1a2i h GLU 85 Cb 0.44 0.08 0.00 0.00 -0.10 0.00 0.00 28.75 29.17 1a2i h GLU 85 CO -0.17 0.98 -0.06 0.28 -1.16 0.00 0.00 179.01 178.88 1a2i h VAL 86 N 0.20 0.97 -0.28 3.13 2.07 0.17 -3.24 116.25 119.28 1a2i h VAL 86 Ca -0.04 -1.23 -0.06 0.00 0.82 0.00 0.00 66.70 66.18 1a2i h VAL 86 Cb 1.41 1.65 -0.02 0.00 -1.52 0.00 0.00 31.29 32.82 1a2i h VAL 86 CO 0.13 0.26 -0.10 0.00 0.02 0.00 0.00 177.57 177.88 1a2i h ALA 87 N -0.20 1.31 -0.72 1.67 0.00 0.19 -3.45 119.26 118.06 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 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1a2i h ALA 87 CO 0.03 0.46 0.00 0.41 0.00 0.00 0.00 179.25 180.15 1a2i n GLY 88 N -0.72 0.36 2.36 0.00 0.00 0.12 -1.57 105.19 105.74 1a2i n GLY 88 Ca 0.01 0.66 -0.15 0.00 0.00 0.00 0.00 46.02 46.54 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 7.22 1.72 0.02 4.61 0.00 -1.26 -4.86 120.51 127.96 1a2i n ALA 89 Ca 0.00 -2.97 0.09 0.00 0.00 0.00 0.00 53.44 50.56 1a2i n ALA 89 Cb 0.00 -0.97 -0.14 0.00 0.00 0.00 0.00 19.45 18.34 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 0.21 0.92 0.00 0.00 2.03 -0.61 -5.01 116.55 114.09 1a2i n ASP 90 Ca 0.19 -0.03 0.00 0.00 0.52 0.00 0.00 54.79 55.46 1a2i n ASP 90 Cb 0.70 1.79 0.00 0.00 -0.72 0.00 0.00 41.12 42.88 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 -2.10 0.00 -0.38 -1.67 0.00 -1.26 -4.42 120.51 110.69 1a2i n ALA 91 Ca -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.33 1a2i n ALA 91 Cb 0.46 0.00 -0.05 0.00 0.00 0.00 0.00 19.45 19.86 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 -0.03 -0.31 -0.54 0.00 0.00 -1.96 1.17 119.26 117.58 1a2i h ALA 92 Ca 0.00 0.17 -0.08 0.00 0.00 0.00 0.00 54.91 55.00 1a2i h ALA 92 Cb 0.00 1.22 -0.02 0.00 0.00 0.00 0.00 17.79 18.99 1a2i h ALA 92 CO 0.00 -0.85 0.03 0.87 0.00 0.00 0.00 179.25 179.30 1a2i h LYS 93 N -0.03 0.90 0.00 0.00 1.57 -1.91 0.23 116.57 117.33 1a2i h LYS 93 Ca 0.22 -0.24 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 1a2i h LYS 93 Cb 0.49 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.70 1a2i h LYS 93 CO -0.92 0.88 0.00 1.17 -0.57 0.00 0.00 179.45 180.00 1a2i n LYS 94 N -4.21 0.01 0.00 3.15 4.81 0.32 0.27 118.16 122.51 1a2i n LYS 94 Ca 0.03 0.40 0.02 0.00 -0.87 0.00 0.00 58.31 57.89 1a2i n LYS 94 Cb 0.30 -1.52 -0.01 0.00 0.02 0.00 0.00 35.03 33.82 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 -1.53 3.88 0.00 1.64 4.81 0.31 -2.59 118.16 124.68 1a2i n LYS 95 Ca 0.01 -0.23 0.01 0.00 -0.87 0.00 0.00 58.31 57.24 1a2i n LYS 95 Cb 0.07 -0.82 0.01 0.00 0.02 0.00 0.00 35.03 34.32 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 -0.71 1.17 0.00 3.14 8.00 0.63 -3.88 116.55 124.90 1a2i n ASP 96 Ca 0.01 -1.08 0.00 0.00 0.71 0.00 0.00 54.79 54.43 1a2i n ASP 96 Cb 0.08 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.19 1a2i n ASP 96 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1a2i n LEU 97 N 0.11 0.18 -0.65 0.64 4.77 0.77 -2.39 117.00 120.43 1a2i n LEU 97 Ca 0.01 0.00 0.06 0.00 -0.03 0.00 0.00 56.01 56.05 1a2i n LEU 97 Cb 0.05 0.00 0.16 0.00 -2.33 0.00 0.00 43.42 41.30 1a2i n LEU 97 CO 0.01 -0.09 0.63 0.35 -1.33 0.00 0.00 177.39 176.97 1a2i n THR 98 N -2.82 1.11 -1.83 -5.08 -2.24 -1.22 -4.80 114.28 97.40 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 0.37 0.44 0.06 0.00 -2.10 0.00 0.00 70.33 69.09 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 2.81 -0.20 3.38 0.00 -1.07 -4.85 107.32 106.31 1a2i s GLY 99 Ca 0.24 1.14 -0.22 0.00 0.00 0.00 0.00 44.72 45.88 1a2i s GLY 99 CO 0.15 1.55 0.28 0.00 0.00 0.00 0.00 173.10 175.09 1a2i s LYS 101 N -2.36 1.32 -0.47 0.00 2.20 -1.26 -4.62 119.74 114.55 1a2i s LYS 101 Ca -0.27 -0.51 -0.01 0.00 -0.36 0.00 0.00 55.97 54.81 1a2i s LYS 101 Cb 0.05 -1.23 0.00 0.00 -1.51 0.00 0.00 37.83 35.14 1a2i s LYS 101 CO 0.61 0.26 0.40 1.17 -0.36 0.00 0.00 175.35 177.44 1a2i n LYS 102 N 2.94 -2.69 -2.69 4.03 4.81 -1.00 -5.00 118.16 118.56 1a2i n LYS 102 Ca -0.16 0.31 -0.08 0.00 -0.87 0.00 0.00 58.31 57.51 1a2i n LYS 102 Cb 0.54 -3.76 -0.02 0.00 0.02 0.00 0.00 35.03 31.81 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 -1.14 2.33 0.12 3.14 3.41 0.42 -4.73 113.62 117.16 1a2i n SER 103 Ca -0.06 -1.58 -0.02 0.00 -0.26 0.00 0.00 58.87 56.95 1a2i n SER 103 Cb 0.55 0.10 0.10 0.00 -0.26 0.00 0.00 64.21 64.69 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 -3.36 116.57 117.61 1a2i h LYS 104 Ca -0.11 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.36 1a2i h LYS 104 Cb 0.33 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 30.98 1a2i h LYS 104 CO 0.18 0.70 -0.07 0.00 -1.08 0.00 0.00 179.45 179.19 1a2i s HIS 106 N -1.22 3.44 -0.08 0.00 3.76 -1.26 -4.55 115.29 115.39 1a2i s HIS 106 Ca -0.02 0.65 0.01 0.00 -0.15 0.00 0.00 55.06 55.55 1a2i s HIS 106 Cb 0.00 -2.44 0.00 0.00 1.11 0.00 0.00 32.58 31.26 1a2i s HIS 106 CO 0.03 0.14 0.52 0.39 -0.85 0.00 0.00 174.74 174.97