#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i n PRO 2 N 0.00 0.11 -0.14 0.00 -0.04 -1.26 -4.99 135.00 128.68 1a2i n PRO 2 Ca 0.00 0.22 0.02 0.00 -0.04 0.00 0.00 63.50 63.70 1a2i n PRO 2 Cb 0.00 -1.67 -0.00 0.00 -0.04 0.00 0.00 33.50 31.79 1a2i n PRO 2 CO 0.00 0.00 0.00 1.17 -0.04 0.00 0.00 175.50 176.63 1a2i n LYS 3 N -1.87 -0.28 -2.62 0.54 4.81 -1.26 -4.64 118.16 112.85 1a2i n LYS 3 Ca 0.05 0.18 -0.34 0.00 -0.87 0.00 0.00 58.31 57.32 1a2i n LYS 3 Cb 0.29 -0.34 -0.04 0.00 0.02 0.00 0.00 35.03 34.96 1a2i n LYS 3 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1a2i s ALA 4 N -1.40 2.96 0.97 3.14 0.00 -1.26 -5.04 121.76 121.13 1a2i s ALA 4 Ca 0.00 0.58 -0.14 0.00 0.00 0.00 0.00 51.96 52.39 1a2i s ALA 4 Cb 0.00 -3.23 0.18 0.00 0.00 0.00 0.00 23.12 20.06 1a2i s ALA 4 CO 0.00 -0.17 1.17 -1.25 0.00 0.00 0.00 175.76 175.50 1a2i s PRO 5 N -3.03 0.63 1.46 0.00 0.04 -1.26 -5.04 135.00 127.81 1a2i s PRO 5 Ca 0.64 0.10 -0.24 0.00 0.04 0.00 0.00 61.00 61.54 1a2i s PRO 5 Cb -0.16 -1.80 0.38 0.00 0.04 0.00 0.00 34.50 32.96 1a2i s PRO 5 CO 0.20 -2.50 0.90 0.00 0.04 0.00 0.00 177.00 175.64 1a2i s ALA 6 N -3.34 -0.93 0.51 8.56 0.00 -1.26 -4.80 121.76 120.51 1a2i s ALA 6 Ca 0.67 -0.82 0.02 0.00 0.00 0.00 0.00 51.96 51.83 1a2i s ALA 6 Cb -0.12 -2.94 0.02 0.00 0.00 0.00 0.00 23.12 20.08 1a2i s ALA 6 CO 0.54 -4.77 0.73 0.16 0.00 0.00 0.00 175.76 172.42 1a2i s ASP 7 N -3.07 5.43 0.00 0.00 -4.77 -1.26 -4.46 116.67 108.54 1a2i s ASP 7 Ca 0.68 -0.01 0.00 0.00 -3.30 0.00 0.00 52.55 49.93 1a2i s ASP 7 Cb -0.13 -0.98 0.00 0.00 -1.09 0.00 0.00 42.92 40.72 1a2i s ASP 7 CO 0.58 -1.01 0.00 0.61 0.70 0.00 0.00 175.17 176.05 1a2i n GLY 8 N -2.23 0.46 3.56 2.12 0.00 -1.25 -4.98 105.19 102.87 1a2i n GLY 8 Ca 0.07 -0.95 -0.40 0.00 0.00 0.00 0.00 46.02 44.73 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 0.16 0.99 1.98 -1.13 -4.87 118.68 119.10 1a2i s LEU 9 Ca 0.00 0.11 0.08 0.00 -2.89 0.00 0.00 54.13 51.43 1a2i s LEU 9 Cb 0.00 -2.75 -0.04 0.00 0.66 0.00 0.00 46.19 44.06 1a2i s LEU 9 CO 0.00 -1.97 -0.04 -1.59 -1.89 0.00 0.00 176.35 170.86 1a2i s LYS 10 N 6.08 2.27 -0.18 1.98 -2.85 -1.26 0.67 119.74 126.45 1a2i s LYS 10 Ca 0.53 -1.14 -0.01 0.00 -1.00 0.00 0.00 55.97 54.35 1a2i s LYS 10 Cb -0.11 -2.30 0.05 0.00 -2.06 0.00 0.00 37.83 33.41 1a2i s LYS 10 CO 0.21 0.46 -0.04 0.00 0.10 0.00 0.00 175.35 176.07 1a2i s MET 11 N -2.80 1.37 -0.89 1.78 0.23 0.34 -4.96 119.30 114.36 1a2i s MET 11 Ca 0.26 -0.58 0.00 0.00 -1.03 0.00 0.00 55.69 54.34 1a2i s MET 11 Cb -0.09 -2.11 0.30 0.00 -1.53 0.00 0.00 34.83 31.40 1a2i s MET 11 CO 0.17 -0.48 1.26 -1.91 -2.03 0.00 0.00 175.02 172.03 1a2i n GLU 12 N 4.86 3.93 0.00 3.16 0.00 -1.26 -2.71 120.64 128.62 1a2i n GLU 12 Ca -0.12 -4.65 0.11 0.00 0.00 0.00 0.00 57.16 52.50 1a2i n GLU 12 Cb 0.47 -2.40 -0.02 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 0.78 4.41 -2.46 4.31 0.00 -1.26 -4.96 120.51 121.33 1a2i n ALA 13 Ca 0.31 -0.53 -0.23 0.00 0.00 0.00 0.00 53.44 52.99 1a2i n ALA 13 Cb 0.35 -0.87 -0.09 0.00 0.00 0.00 0.00 19.45 18.84 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 -3.00 0.57 -0.75 0.00 -4.23 -1.26 -5.00 115.64 101.97 1a2i s THR 14 Ca 0.09 -2.00 0.13 0.00 -1.18 0.00 0.00 61.69 58.72 1a2i s THR 14 Cb 0.16 -2.44 0.12 0.00 1.34 0.00 0.00 72.50 71.69 1a2i s THR 14 CO 0.82 0.00 1.39 1.17 -0.54 0.00 0.00 174.62 177.47 1a2i n LYS 15 N -0.80 0.06 -3.91 3.99 4.81 -1.26 -4.02 118.16 117.03 1a2i n LYS 15 Ca -0.03 0.44 -0.31 0.00 -0.87 0.00 0.00 58.31 57.54 1a2i n LYS 15 Cb 0.65 -1.66 -0.15 0.00 0.02 0.00 0.00 35.03 33.89 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 -3.16 1.23 0.75 1.64 -1.52 -1.26 -5.11 119.66 112.22 1a2i s GLN 16 Ca 0.02 -1.63 -0.11 0.00 -1.95 0.00 0.00 55.36 51.69 1a2i s GLN 16 Cb 0.06 -2.77 0.04 0.00 -0.22 0.00 0.00 33.01 30.12 1a2i s GLN 16 CO 0.19 -0.97 1.08 -1.25 -0.25 0.00 0.00 175.29 174.09 1a2i s PRO 17 N 1.10 2.48 0.03 2.91 0.04 -1.26 -4.84 135.00 135.46 1a2i s PRO 17 Ca 0.11 0.79 -0.05 0.00 0.04 0.00 0.00 61.00 61.89 1a2i s PRO 17 Cb -0.19 -1.95 -0.01 0.00 0.04 0.00 0.00 34.50 32.39 1a2i s PRO 17 CO -0.13 -1.38 0.07 0.08 0.04 0.00 0.00 177.00 175.68 1a2i s VAL 18 N -3.10 0.13 -0.22 -0.36 1.01 -1.10 -4.83 120.40 111.93 1a2i s VAL 18 Ca 0.59 -1.07 0.02 0.00 0.00 0.00 0.00 61.98 61.52 1a2i s VAL 18 Cb -0.14 -0.79 0.04 0.00 0.00 0.00 0.00 36.38 35.49 1a2i s VAL 18 CO 0.55 -0.59 -0.14 -0.69 0.00 0.00 0.00 175.10 174.22 1a2i s VAL 19 N -2.39 2.03 0.33 2.92 1.01 -1.26 -0.51 120.40 122.53 1a2i s VAL 19 Ca -0.07 -1.27 0.07 0.00 0.00 0.00 0.00 61.98 60.71 1a2i s VAL 19 Cb -0.03 -2.02 -0.01 0.00 0.00 0.00 0.00 36.38 34.32 1a2i s VAL 19 CO -0.04 0.22 0.45 0.12 0.00 0.00 0.00 175.10 175.85 1a2i s PHE 20 N 1.22 3.11 -0.07 5.22 5.36 0.21 -4.92 117.98 128.12 1a2i s PHE 20 Ca -0.02 -0.22 -0.06 0.00 -0.96 0.00 0.00 56.93 55.67 1a2i s PHE 20 Cb -0.17 -1.96 0.02 0.00 -0.34 0.00 0.00 43.02 40.57 1a2i s PHE 20 CO -0.09 0.03 0.18 -0.80 -1.46 0.00 0.00 175.22 173.08 1a2i s ASN 21 N -4.15 -0.18 0.11 6.13 0.01 -1.26 -2.85 114.94 112.75 1a2i s ASN 21 Ca 0.44 0.36 0.22 0.00 -0.71 0.00 0.00 52.86 53.17 1a2i s ASN 21 Cb -0.09 0.34 -0.13 0.00 0.41 0.00 0.00 41.25 41.78 1a2i s ASN 21 CO 0.31 -0.07 0.82 1.41 -1.51 0.00 0.00 177.10 178.05 1a2i n HIS 22 N 3.17 0.60 1.45 2.20 8.25 -1.26 -3.71 115.22 125.92 1a2i n HIS 22 Ca -0.15 0.18 0.13 0.00 -0.26 0.00 0.00 57.72 57.62 1a2i n HIS 22 Cb 0.58 -0.79 0.73 0.00 1.12 0.00 0.00 29.99 31.62 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 -2.52 0.00 -0.08 0.41 2.88 -1.26 -2.78 113.62 110.25 1a2i n SER 23 Ca -0.02 -0.45 -0.10 0.00 -1.33 0.00 0.00 58.87 56.97 1a2i n SER 23 Cb 0.57 -0.15 -0.10 0.00 -0.75 0.00 0.00 64.21 63.77 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 -1.15 1.07 -1.22 2.46 -1.04 -1.25 -4.45 114.28 108.70 1a2i n THR 24 Ca 0.16 -0.53 -0.28 0.00 -2.04 0.00 0.00 64.05 61.36 1a2i n THR 24 Cb 0.15 -0.88 0.13 0.00 -1.82 0.00 0.00 70.33 67.91 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 -2.80 3.03 -0.03 -1.42 8.25 -1.16 -4.45 115.22 116.64 1a2i n HIS 25 Ca -0.29 -2.34 -0.05 0.00 -0.26 0.00 0.00 57.72 54.77 1a2i n HIS 25 Cb 0.93 -1.16 0.15 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 1.43 0.60 0.00 -0.41 1.57 -1.73 -1.70 116.57 116.32 1a2i h LYS 26 Ca 0.60 -0.24 0.00 0.00 -1.87 0.00 0.00 60.65 59.14 1a2i h LYS 26 Cb 1.88 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 34.16 1a2i h LYS 26 CO 1.29 0.80 0.00 -1.13 -0.57 0.00 0.00 179.45 179.84 1a2i n SER 27 N -4.11 0.29 -4.83 0.86 3.41 -1.26 -4.75 113.62 103.23 1a2i n SER 27 Ca -0.00 0.54 -0.37 0.00 -0.26 0.00 0.00 58.87 58.78 1a2i n SER 27 Cb 0.43 -0.61 -0.06 0.00 -0.26 0.00 0.00 64.21 63.71 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 -3.07 4.74 0.23 -3.33 1.01 -0.64 -5.04 120.40 114.30 1a2i s VAL 28 Ca 0.10 1.07 -0.30 0.00 0.00 0.00 0.00 61.98 62.86 1a2i s VAL 28 Cb 0.14 -3.82 -0.09 0.00 0.00 0.00 0.00 36.38 32.61 1a2i s VAL 28 CO 0.47 0.34 1.13 -0.54 0.00 0.00 0.00 175.10 176.50 1a2i s LYS 29 N -1.67 4.59 0.44 2.72 -0.14 -1.26 -4.91 119.74 119.50 1a2i s LYS 29 Ca 0.36 1.80 0.09 0.00 -1.36 0.00 0.00 55.97 56.86 1a2i s LYS 29 Cb -0.17 -3.22 0.96 0.00 -1.68 0.00 0.00 37.83 33.71 1a2i s LYS 29 CO 0.20 0.10 2.08 0.00 -0.76 0.00 0.00 175.35 176.96 1a2i n GLY 31 N -1.48 -1.00 0.09 0.00 0.00 -1.26 -0.14 105.19 101.39 1a2i n GLY 31 Ca 0.02 -0.12 -0.13 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 0.00 0.29 0.00 1.61 1.82 -0.60 -3.33 116.42 116.22 1a2i h ASP 32 Ca 0.00 -0.31 -0.16 0.00 -0.39 0.00 0.00 57.03 56.16 1a2i h ASP 32 Cb 0.17 -0.10 -0.02 0.00 0.68 0.00 0.00 39.33 40.06 1a2i h ASP 32 CO 0.00 1.24 -1.41 0.00 -1.61 0.00 0.00 179.24 177.47 1a2i n HIS 34 N -4.06 1.34 -1.32 0.00 8.25 0.81 -4.93 115.22 115.30 1a2i n HIS 34 Ca -0.25 -2.17 -0.40 0.00 -0.26 0.00 0.00 57.72 54.64 1a2i n HIS 34 Cb 0.57 -1.91 0.01 0.00 1.12 0.00 0.00 29.99 29.79 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 3.43 -2.10 -2.48 4.41 1.44 -1.25 -4.58 115.22 114.08 1a2i n HIS 35 Ca 0.55 0.52 -0.41 0.00 -2.01 0.00 0.00 57.72 56.37 1a2i n HIS 35 Cb 0.37 -1.78 -0.04 0.00 0.12 0.00 0.00 29.99 28.66 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 -1.22 4.56 -0.19 -1.40 0.04 -1.26 -4.88 135.00 130.65 1a2i s PRO 36 Ca 0.60 1.75 0.01 0.00 0.04 0.00 0.00 61.00 63.39 1a2i s PRO 36 Cb -0.54 -3.28 0.04 0.00 0.04 0.00 0.00 34.50 30.76 1a2i s PRO 36 CO 0.63 0.01 -0.10 0.08 0.04 0.00 0.00 177.00 177.66 1a2i s VAL 37 N -0.06 1.56 0.00 -0.36 1.01 -0.97 -4.60 120.40 116.99 1a2i s VAL 37 Ca 0.51 -0.95 0.00 0.00 0.00 0.00 0.00 61.98 61.54 1a2i s VAL 37 Cb -0.30 -1.65 0.00 0.00 0.00 0.00 0.00 36.38 34.43 1a2i s VAL 37 CO 0.35 0.16 0.00 -3.20 0.00 0.00 0.00 175.10 172.41 1a2i n ASN 38 N 4.71 0.00 0.00 3.32 2.85 -1.26 -2.83 115.26 122.05 1a2i n ASN 38 Ca -0.14 0.00 0.00 0.00 -0.11 0.00 0.00 54.58 54.33 1a2i n ASN 38 Cb 0.47 0.00 0.00 0.00 1.24 0.00 0.00 39.78 41.49 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 0.53 3.70 8.20 0.00 -1.26 -5.07 105.19 109.29 1a2i n GLY 39 Ca 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.67 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 -0.99 2.98 -0.15 1.61 -2.85 -1.13 -5.07 119.74 114.15 1a2i s LYS 40 Ca 0.00 -0.43 -0.01 0.00 -1.00 0.00 0.00 55.97 54.53 1a2i s LYS 40 Cb 0.00 -2.80 -0.01 0.00 -2.06 0.00 0.00 37.83 32.96 1a2i s LYS 40 CO 0.00 0.69 -0.12 -1.21 0.10 0.00 0.00 175.35 174.82 1a2i s GLU 41 N -1.05 3.37 0.10 1.78 2.02 -1.26 -2.29 118.70 121.37 1a2i s GLU 41 Ca 0.15 -0.68 -0.11 0.00 0.02 0.00 0.00 54.97 54.35 1a2i s GLU 41 Cb -0.11 -2.71 0.01 0.00 0.10 0.00 0.00 34.13 31.42 1a2i s GLU 41 CO 0.04 0.11 0.26 0.16 0.02 0.00 0.00 175.26 175.85 1a2i s ASP 42 N 0.63 0.00 -0.74 -0.19 -4.77 -1.26 -5.11 116.67 105.23 1a2i s ASP 42 Ca -0.06 -0.53 -0.16 0.00 -3.30 0.00 0.00 52.55 48.50 1a2i s ASP 42 Cb -0.15 0.38 0.18 0.00 -1.09 0.00 0.00 42.92 42.23 1a2i s ASP 42 CO 0.03 -0.76 0.74 -0.31 0.70 0.00 0.00 175.17 175.56 1a2i s TYR 43 N -3.80 3.48 0.44 2.11 2.02 -1.26 -4.92 117.35 115.42 1a2i s TYR 43 Ca 0.04 -1.64 0.03 0.00 -0.37 0.00 0.00 57.07 55.13 1a2i s TYR 43 Cb 0.04 -3.89 -0.03 0.00 -0.40 0.00 0.00 41.96 37.68 1a2i s TYR 43 CO -0.11 -1.09 0.05 1.03 -1.57 0.00 0.00 175.55 173.86 1a2i s ARG 44 N 1.07 2.02 0.00 -0.62 0.52 -1.26 -5.13 118.95 115.55 1a2i s ARG 44 Ca 0.15 -2.24 -0.22 0.00 -0.52 0.00 0.00 55.73 52.90 1a2i s ARG 44 Cb -0.16 -1.17 -0.05 0.00 0.52 0.00 0.00 34.95 34.09 1a2i s ARG 44 CO -0.04 -0.34 0.66 0.15 0.02 0.00 0.00 175.30 175.75 1a2i s LYS 45 N -3.80 4.39 0.21 3.54 3.01 -1.26 -4.96 119.74 120.87 1a2i s LYS 45 Ca 0.19 0.85 -0.10 0.00 -1.01 0.00 0.00 55.97 55.90 1a2i s LYS 45 Cb 0.04 -3.36 0.23 0.00 -1.01 0.00 0.00 37.83 33.72 1a2i s LYS 45 CO 0.10 0.30 1.80 0.00 0.51 0.00 0.00 175.35 178.06 1a2i n GLY 47 N -1.28 3.18 3.73 0.00 0.00 -1.26 -2.65 105.19 106.90 1a2i n GLY 47 Ca 0.08 -1.17 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 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 0.30 5.08 -0.54 2.61 2.01 -0.73 -4.90 115.64 119.48 1a2i s THR 48 Ca 0.57 1.20 -0.28 0.00 0.31 0.00 0.00 61.69 63.48 1a2i s THR 48 Cb 0.29 -3.92 -0.10 0.00 0.01 0.00 0.00 72.50 68.77 1a2i s THR 48 CO -0.03 0.31 2.42 0.00 -0.69 0.00 0.00 174.62 176.63 1a2i n ALA 49 N 3.54 0.83 0.00 7.40 0.00 -1.26 0.10 120.51 131.12 1a2i n ALA 49 Ca -0.05 -0.63 0.00 0.00 0.00 0.00 0.00 53.44 52.76 1a2i n ALA 49 Cb 0.51 -2.92 0.00 0.00 0.00 0.00 0.00 19.45 17.05 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 6.15 1.31 0.00 0.00 0.00 -1.26 -5.02 105.19 106.38 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 3.58 -3.42 0.00 8.25 -1.08 -4.77 115.22 117.78 1a2i n HIS 52 Ca 0.00 -3.56 -0.26 0.00 -0.26 0.00 0.00 57.72 53.64 1a2i n HIS 52 Cb 0.00 -1.15 -0.09 0.00 1.12 0.00 0.00 29.99 29.86 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 1.72 0.46 -0.06 0.41 2.03 -1.24 -4.47 116.55 115.40 1a2i n ASP 53 Ca 0.25 -2.64 -0.06 0.00 0.52 0.00 0.00 54.79 52.86 1a2i n ASP 53 Cb 0.37 -0.61 -0.09 0.00 -0.72 0.00 0.00 41.12 40.06 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 2.24 2.06 -3.29 1.67 3.41 -1.22 -4.90 113.62 113.59 1a2i n SER 54 Ca 0.26 -0.01 -0.21 0.00 -0.26 0.00 0.00 58.87 58.65 1a2i n SER 54 Cb 0.47 0.71 -0.01 0.00 -0.26 0.00 0.00 64.21 65.12 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 -2.49 -2.98 -0.09 4.33 2.81 -1.26 -4.78 117.12 112.66 1a2i n MET 55 Ca -0.21 0.40 -0.10 0.00 -1.81 0.00 0.00 57.70 55.98 1a2i n MET 55 Cb 0.89 -5.06 -0.10 0.00 -0.71 0.00 0.00 33.22 28.24 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 -2.17 1.88 0.00 7.83 2.03 -1.26 -4.98 116.55 119.87 1a2i n ASP 56 Ca -0.01 -0.05 0.00 0.00 0.52 0.00 0.00 54.79 55.25 1a2i n ASP 56 Cb 0.53 0.28 0.00 0.00 -0.72 0.00 0.00 41.12 41.22 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 -1.92 0.00 0.00 177.20 176.45 1a2i n LYS 57 N -2.81 0.00 -2.05 -0.67 0.00 -1.26 -4.56 118.16 106.81 1a2i n LYS 57 Ca -0.30 0.00 -0.42 0.00 0.00 0.00 0.00 58.31 57.59 1a2i n LYS 57 Cb 0.93 0.00 0.00 0.00 0.00 0.00 0.00 35.03 35.96 1a2i n LYS 57 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1a2i n LYS 58 N 0.00 3.08 0.02 1.64 4.81 -1.26 -3.92 118.16 122.52 1a2i n LYS 58 Ca 0.00 -2.95 0.00 0.00 -0.87 0.00 0.00 58.31 54.49 1a2i n LYS 58 Cb 0.00 -3.25 0.00 0.00 0.02 0.00 0.00 35.03 31.80 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1a2i n ASP 59 N 6.05 -0.04 -3.14 3.14 2.03 -1.26 -5.11 116.55 118.23 1a2i n ASP 59 Ca 0.48 0.06 -0.00 0.00 0.52 0.00 0.00 54.79 55.85 1a2i n ASP 59 Cb 0.40 0.08 -0.00 0.00 -0.72 0.00 0.00 41.12 40.87 1a2i n ASP 59 CO 0.00 0.00 0.00 2.29 -1.92 0.00 0.00 177.20 177.57 1a2i n LYS 60 N -2.62 -0.63 0.11 -0.67 2.85 -1.25 -4.91 118.16 111.04 1a2i n LYS 60 Ca 0.00 0.99 0.00 0.00 -1.05 0.00 0.00 58.31 58.25 1a2i n LYS 60 Cb 0.00 -1.40 0.00 0.00 -0.65 0.00 0.00 35.03 32.98 1a2i n LYS 60 CO 0.00 0.00 0.00 0.43 -0.05 0.00 0.00 177.40 177.78 1a2i n SER 61 N 1.29 -1.87 0.00 -5.58 7.64 -1.26 -5.03 113.62 108.81 1a2i n SER 61 Ca -0.00 0.42 0.00 0.00 1.01 0.00 0.00 58.87 60.30 1a2i n SER 61 Cb 0.43 1.98 0.00 0.00 -1.01 0.00 0.00 64.21 65.61 1a2i n SER 61 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1a2i n ALA 62 N -2.96 0.00 0.31 -0.43 0.00 -1.26 -4.92 120.51 111.24 1a2i n ALA 62 Ca 0.00 0.00 0.19 0.00 0.00 0.00 0.00 53.44 53.63 1a2i n ALA 62 Cb 0.00 0.00 0.92 0.00 0.00 0.00 0.00 19.45 20.37 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 -5.57 0.00 1.57 -1.98 -3.40 116.57 107.19 1a2i h LYS 63 Ca 0.00 0.00 -0.23 0.00 -1.87 0.00 0.00 60.65 58.55 1a2i h LYS 63 Cb 0.00 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.30 1a2i h LYS 63 CO 0.00 0.00 0.69 0.20 -0.57 0.00 0.00 179.45 179.77 1a2i s GLY 64 N -4.13 -0.38 0.28 3.86 0.00 -1.26 -3.39 107.32 102.29 1a2i s GLY 64 Ca -0.02 -0.78 0.01 0.00 0.00 0.00 0.00 44.72 43.93 1a2i s GLY 64 CO 0.47 3.94 1.80 -1.82 0.00 0.00 0.00 173.10 177.49 1a2i h TYR 65 N 14.08 0.99 0.00 1.90 3.20 -1.78 0.76 116.97 136.12 1a2i h TYR 65 Ca -0.06 0.03 0.00 0.00 3.14 0.00 0.00 58.73 61.85 1a2i h TYR 65 Cb 1.08 -0.30 0.00 0.00 1.54 0.00 0.00 36.73 39.05 1a2i h TYR 65 CO 1.12 0.32 0.00 0.98 -1.64 0.00 0.00 178.16 178.94 1a2i n TYR 66 N -4.74 0.00 -0.10 -3.82 4.19 -1.26 -2.81 117.16 108.62 1a2i n TYR 66 Ca 0.19 0.00 -0.11 0.00 3.31 0.00 0.00 57.90 61.29 1a2i n TYR 66 Cb 0.42 0.00 -0.16 0.00 0.49 0.00 0.00 39.34 40.09 1a2i n TYR 66 CO 0.00 0.00 0.00 1.58 0.91 0.00 0.00 176.86 179.35 1a2i n HIS 67 N -0.99 0.06 1.22 2.98 -0.00 0.25 -3.79 115.22 114.96 1a2i n HIS 67 Ca 0.22 0.02 0.05 0.00 0.46 0.00 0.00 57.72 58.47 1a2i n HIS 67 Cb 0.10 -1.01 0.17 0.00 -0.12 0.00 0.00 29.99 29.13 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 -2.81 0.31 0.08 3.57 0.24 -0.48 -0.80 118.33 118.45 1a2i n VAL 68 Ca -0.33 -0.33 0.01 0.00 -2.04 0.00 0.00 64.34 61.65 1a2i n VAL 68 Cb 1.14 0.18 -0.02 0.00 -1.47 0.00 0.00 33.84 33.67 1a2i n VAL 68 CO 0.00 0.00 0.00 0.23 -2.14 0.00 0.00 176.83 174.92 1a2i n MET 69 N 0.22 4.14 0.11 7.34 2.81 -1.21 -3.80 117.12 126.73 1a2i n MET 69 Ca 0.10 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 55.98 1a2i n MET 69 Cb 0.23 -0.76 0.00 0.00 -0.71 0.00 0.00 33.22 31.97 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 -1.24 -1.71 -1.40 2.03 -0.00 -1.20 -2.95 115.22 108.76 1a2i n HIS 70 Ca 0.00 0.30 -0.54 0.00 -0.00 0.00 0.00 57.72 57.48 1a2i n HIS 70 Cb 0.05 0.39 -0.07 0.00 -0.00 0.00 0.00 29.99 30.36 1a2i n HIS 70 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.34 172.87 1a2i n ASP 71 N -3.49 -0.26 -0.08 0.41 -0.08 0.02 -3.93 116.55 109.14 1a2i n ASP 71 Ca 0.00 1.10 -0.08 0.00 -1.51 0.00 0.00 54.79 54.30 1a2i n ASP 71 Cb 0.00 -0.88 -0.14 0.00 2.34 0.00 0.00 41.12 42.44 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 1.32 1.13 -1.10 -0.67 4.01 -1.26 -4.50 118.16 117.09 1a2i n LYS 72 Ca 0.19 -0.02 -0.33 0.00 -0.51 0.00 0.00 58.31 57.64 1a2i n LYS 72 Cb 0.11 -1.45 -0.02 0.00 -0.51 0.00 0.00 35.03 33.16 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 -2.62 7.01 -4.41 4.39 3.02 -1.26 -4.81 115.26 116.58 1a2i n ASN 73 Ca -0.27 -2.48 -0.23 0.00 -0.03 0.00 0.00 54.58 51.56 1a2i n ASN 73 Cb 1.04 -1.37 -0.11 0.00 -0.61 0.00 0.00 39.78 38.73 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 2.74 2.17 0.42 3.41 -4.23 -1.26 -5.01 115.64 113.88 1a2i s THR 74 Ca 0.57 -2.17 0.28 0.00 -1.18 0.00 0.00 61.69 59.19 1a2i s THR 74 Cb 0.15 -2.11 0.30 0.00 1.34 0.00 0.00 72.50 72.18 1a2i s THR 74 CO -0.05 -0.34 2.08 0.50 -0.54 0.00 0.00 174.62 176.28 1a2i h LYS 75 N 2.79 0.00 -6.34 3.99 3.64 -1.94 -3.43 116.57 115.28 1a2i h LYS 75 Ca -0.42 0.00 -0.62 0.00 -1.27 0.00 0.00 60.65 58.34 1a2i h LYS 75 Cb 1.23 0.00 -0.15 0.00 -0.41 0.00 0.00 32.23 32.90 1a2i h LYS 75 CO 0.55 0.11 -0.76 -0.06 -2.27 0.00 0.00 179.45 177.02 1a2i s PHE 76 N -4.20 2.38 0.07 1.91 0.08 -1.26 -5.09 117.98 111.87 1a2i s PHE 76 Ca -0.03 -0.31 -0.31 0.00 0.12 0.00 0.00 56.93 56.40 1a2i s PHE 76 Cb 0.13 -1.09 -0.08 0.00 -0.57 0.00 0.00 43.02 41.41 1a2i s PHE 76 CO 0.58 0.63 1.63 0.15 -0.10 0.00 0.00 175.22 178.10 1a2i s LYS 77 N -3.24 4.21 0.34 0.44 1.02 -1.26 -4.97 119.74 116.27 1a2i s LYS 77 Ca 0.27 2.30 0.03 0.00 0.02 0.00 0.00 55.97 58.59 1a2i s LYS 77 Cb -0.06 -3.57 -0.02 0.00 -0.52 0.00 0.00 37.83 33.66 1a2i s LYS 77 CO 0.14 -0.71 0.51 -1.54 -0.92 0.00 0.00 175.35 172.83 1a2i s SER 78 N 2.29 6.12 0.04 2.83 1.04 -1.26 -4.84 113.70 119.92 1a2i s SER 78 Ca 0.73 0.17 -0.12 0.00 0.48 0.00 0.00 55.95 57.21 1a2i s SER 78 Cb -0.39 -1.70 -0.05 0.00 0.10 0.00 0.00 66.02 63.98 1a2i s SER 78 CO 0.32 -0.36 1.20 0.00 0.98 0.00 0.00 173.24 175.37 1a2i h VAL 80 N -0.22 1.21 0.25 0.00 2.07 -1.74 -0.01 116.25 117.81 1a2i h VAL 80 Ca 0.01 -0.76 0.00 0.00 0.82 0.00 0.00 66.70 66.77 1a2i h VAL 80 Cb 0.25 0.79 -0.04 0.00 -1.52 0.00 0.00 31.29 30.78 1a2i h VAL 80 CO -0.15 0.28 -0.52 1.23 0.02 0.00 0.00 177.57 178.43 1a2i h GLY 81 N 0.88 -1.18 0.93 2.17 0.00 -1.36 1.50 103.07 106.02 1a2i h GLY 81 Ca 0.14 0.62 -0.03 0.00 0.00 0.00 0.00 47.33 48.07 1a2i h GLY 81 CO 0.00 -0.30 0.13 0.00 0.00 0.00 0.00 176.54 176.37 1a2i h HIS 83 N 0.45 0.55 -0.84 0.00 3.86 -0.50 0.49 115.15 119.16 1a2i h HIS 83 Ca 0.12 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.44 1a2i h HIS 83 Cb 0.23 -0.13 -0.06 0.00 1.06 0.00 0.00 27.41 28.51 1a2i h HIS 83 CO 0.00 0.13 0.55 0.28 0.86 0.00 0.00 177.93 179.75 1a2i h VAL 84 N 0.50 1.02 -0.03 2.45 2.07 0.26 1.53 116.25 124.04 1a2i h VAL 84 Ca 0.38 -0.31 -0.19 0.00 0.82 0.00 0.00 66.70 67.40 1a2i h VAL 84 Cb 0.51 0.05 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 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 0.89 0.31 0.11 1.57 4.39 -0.03 0.70 114.58 122.53 1a2i h GLU 85 Ca 0.37 -0.29 -0.01 0.00 0.34 0.00 0.00 59.36 59.78 1a2i h GLU 85 Cb 0.29 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.01 1a2i h GLU 85 CO -0.14 0.96 -0.05 0.28 -1.16 0.00 0.00 179.01 178.90 1a2i h VAL 86 N 0.20 0.98 -0.41 3.13 2.07 0.16 -3.29 116.25 119.10 1a2i h VAL 86 Ca -0.04 -1.30 -0.11 0.00 0.82 0.00 0.00 66.70 66.07 1a2i h VAL 86 Cb 1.40 1.69 -0.01 0.00 -1.52 0.00 0.00 31.29 32.85 1a2i h VAL 86 CO 0.13 0.27 -0.20 0.00 0.02 0.00 0.00 177.57 177.79 1a2i h ALA 87 N -0.22 0.88 0.00 1.67 0.00 0.20 -3.46 119.26 118.33 1a2i h ALA 87 Ca -0.02 -0.36 0.00 0.00 0.00 0.00 0.00 54.91 54.53 1a2i h ALA 87 Cb 0.56 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 18.19 1a2i h ALA 87 CO 0.03 0.63 0.00 0.41 0.00 0.00 0.00 179.25 180.32 1a2i n GLY 88 N -0.26 2.04 2.82 0.00 0.00 0.24 -0.94 105.19 109.09 1a2i n GLY 88 Ca 0.00 0.25 -0.32 0.00 0.00 0.00 0.00 46.02 45.96 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 8.77 5.10 0.13 4.61 0.00 -1.26 -4.58 120.51 133.28 1a2i n ALA 89 Ca 0.00 -4.69 0.05 0.00 0.00 0.00 0.00 53.44 48.80 1a2i n ALA 89 Cb 0.00 -1.25 -0.07 0.00 0.00 0.00 0.00 19.45 18.14 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 -0.07 2.12 -1.56 0.00 -0.08 -0.11 -5.11 116.55 111.73 1a2i n ASP 90 Ca 0.36 -0.21 0.00 0.00 -1.51 0.00 0.00 54.79 53.42 1a2i n ASP 90 Cb 0.35 1.30 0.00 0.00 2.34 0.00 0.00 41.12 45.11 1a2i n ASP 90 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 1a2i n ALA 91 N -1.65 -1.92 0.00 -1.67 0.00 -1.26 -4.65 120.51 109.36 1a2i n ALA 91 Ca -0.01 0.47 0.00 0.00 0.00 0.00 0.00 53.44 53.90 1a2i n ALA 91 Cb 0.22 -1.43 0.00 0.00 0.00 0.00 0.00 19.45 18.23 1a2i n ALA 91 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1a2i n ALA 92 N -1.90 0.00 -0.09 0.00 0.00 -1.26 -4.55 120.51 112.72 1a2i n ALA 92 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 53.44 53.33 1a2i n ALA 92 Cb 0.28 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.69 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 0.46 0.00 0.00 1.57 -1.90 -1.42 116.57 115.28 1a2i h LYS 93 Ca 0.00 -0.16 0.00 0.00 -1.87 0.00 0.00 60.65 58.62 1a2i h LYS 93 Cb 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 32.23 32.28 1a2i h LYS 93 CO 0.00 0.66 0.00 1.17 -0.57 0.00 0.00 179.45 180.71 1a2i n LYS 94 N -4.59 0.01 0.01 3.15 4.81 -1.26 0.26 118.16 120.54 1a2i n LYS 94 Ca -0.04 0.39 0.11 0.00 -0.87 0.00 0.00 58.31 57.90 1a2i n LYS 94 Cb 0.27 -1.53 -0.09 0.00 0.02 0.00 0.00 35.03 33.70 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 -1.55 0.32 0.00 1.64 4.81 -0.63 -0.43 118.16 122.33 1a2i n LYS 95 Ca 0.02 -0.07 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 1a2i n LYS 95 Cb 0.08 -1.54 0.00 0.00 0.02 0.00 0.00 35.03 33.60 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 -1.91 1.30 0.00 3.14 9.92 0.94 -3.85 116.55 126.10 1a2i n ASP 96 Ca 0.01 -1.44 0.00 0.00 -0.53 0.00 0.00 54.79 52.83 1a2i n ASP 96 Cb 0.45 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.93 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 -0.22 1.32 -0.03 0.64 4.77 0.74 -2.13 117.00 122.09 1a2i n LEU 97 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 1a2i n LEU 97 Cb 0.16 0.00 0.01 0.00 -2.33 0.00 0.00 43.42 41.26 1a2i n LEU 97 CO 0.00 0.18 0.41 0.35 -1.33 0.00 0.00 177.39 177.00 1a2i n THR 98 N -2.61 0.61 -1.81 -5.08 -2.24 -0.99 -4.76 114.28 97.39 1a2i n THR 98 Ca 0.00 -0.80 -0.39 0.00 -2.27 0.00 0.00 64.05 60.59 1a2i n THR 98 Cb 0.42 0.70 0.03 0.00 -2.10 0.00 0.00 70.33 69.38 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 -0.63 2.90 -0.14 3.38 0.00 0.43 -4.88 107.32 108.38 1a2i s GLY 99 Ca 0.01 1.37 -0.23 0.00 0.00 0.00 0.00 44.72 45.87 1a2i s GLY 99 CO 0.01 1.93 0.55 0.00 0.00 0.00 0.00 173.10 175.59 1a2i s LYS 101 N -2.12 1.62 -0.50 0.00 2.20 -1.26 -4.60 119.74 115.08 1a2i s LYS 101 Ca -0.17 -0.72 -0.01 0.00 -0.36 0.00 0.00 55.97 54.71 1a2i s LYS 101 Cb -0.01 -1.57 0.00 0.00 -1.51 0.00 0.00 37.83 34.74 1a2i s LYS 101 CO 0.55 0.43 0.42 1.63 -0.36 0.00 0.00 175.35 178.02 1a2i n LYS 102 N 2.58 -2.82 -3.00 4.03 5.02 -1.12 -5.01 118.16 117.84 1a2i n LYS 102 Ca -0.15 0.33 -0.12 0.00 -2.02 0.00 0.00 58.31 56.35 1a2i n LYS 102 Cb 0.53 -3.83 -0.03 0.00 -0.02 0.00 0.00 35.03 31.69 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 -1.22 2.45 0.12 4.39 3.41 0.31 -4.65 113.62 118.43 1a2i n SER 103 Ca -0.07 -1.83 -0.02 0.00 -0.26 0.00 0.00 58.87 56.69 1a2i n SER 103 Cb 0.55 0.15 0.09 0.00 -0.26 0.00 0.00 64.21 64.74 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 -1.67 -3.36 116.57 117.66 1a2i h LYS 104 Ca -0.16 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.31 1a2i h LYS 104 Cb 0.48 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.13 1a2i h LYS 104 CO 0.26 0.70 -0.08 0.00 -1.08 0.00 0.00 179.45 179.26 1a2i s HIS 106 N -1.26 3.53 -0.96 0.00 3.76 -1.26 -4.55 115.29 114.55 1a2i s HIS 106 Ca -0.02 0.73 0.08 0.00 -0.15 0.00 0.00 55.06 55.69 1a2i s HIS 106 Cb 0.00 -2.34 0.06 0.00 1.11 0.00 0.00 32.58 31.41 1a2i s HIS 106 CO 0.03 0.34 0.74 -0.85 -0.85 0.00 0.00 174.74 174.16