#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1a2i s PRO 2 N 0.00 3.06 1.03 0.00 0.04 -1.26 -5.05 135.00 132.82 1a2i s PRO 2 Ca 0.00 1.01 -0.17 0.00 0.04 0.00 0.00 61.00 61.88 1a2i s PRO 2 Cb 0.00 -2.00 0.22 0.00 0.04 0.00 0.00 34.50 32.76 1a2i s PRO 2 CO 0.00 -1.01 1.23 0.15 0.04 0.00 0.00 177.00 177.42 1a2i s LYS 3 N -4.81 0.09 0.63 4.56 3.01 -1.26 -5.01 119.74 116.95 1a2i s LYS 3 Ca 0.59 -0.23 -0.17 0.00 -1.01 0.00 0.00 55.97 55.15 1a2i s LYS 3 Cb -0.14 -1.77 -0.02 0.00 -1.01 0.00 0.00 37.83 34.89 1a2i s LYS 3 CO 0.50 -2.81 1.19 0.00 0.51 0.00 0.00 175.35 174.74 1a2i s ALA 4 N -3.54 2.46 0.89 5.17 0.00 -1.26 -5.01 121.76 120.47 1a2i s ALA 4 Ca 0.72 0.90 -0.12 0.00 0.00 0.00 0.00 51.96 53.45 1a2i s ALA 4 Cb -0.07 -3.43 0.13 0.00 0.00 0.00 0.00 23.12 19.75 1a2i s ALA 4 CO 0.54 -1.29 1.13 -1.25 0.00 0.00 0.00 175.76 174.89 1a2i s PRO 5 N -3.56 1.29 1.22 0.00 0.04 -1.26 -5.03 135.00 127.70 1a2i s PRO 5 Ca 0.75 0.35 -0.18 0.00 0.04 0.00 0.00 61.00 61.95 1a2i s PRO 5 Cb -0.28 -1.85 0.29 0.00 0.04 0.00 0.00 34.50 32.69 1a2i s PRO 5 CO 0.36 -2.11 0.65 0.00 0.04 0.00 0.00 177.00 175.94 1a2i n ALA 6 N -3.71 -3.93 -2.03 8.56 0.00 -1.26 -4.78 120.51 113.36 1a2i n ALA 6 Ca 0.07 -1.14 -0.21 0.00 0.00 0.00 0.00 53.44 52.15 1a2i n ALA 6 Cb 0.59 -0.10 0.09 0.00 0.00 0.00 0.00 19.45 20.02 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 -2.56 4.72 -0.35 0.00 1.11 -1.26 -4.51 116.67 113.82 1a2i s ASP 7 Ca 0.50 -0.77 0.00 0.00 0.18 0.00 0.00 52.55 52.46 1a2i s ASP 7 Cb -0.09 0.37 0.00 0.00 1.07 0.00 0.00 42.92 44.27 1a2i s ASP 7 CO 0.42 -1.63 0.00 0.61 1.18 0.00 0.00 175.17 175.74 1a2i n GLY 8 N -2.52 0.63 3.55 0.21 0.00 -1.26 -4.95 105.19 100.86 1a2i n GLY 8 Ca 0.17 -0.46 -0.39 0.00 0.00 0.00 0.00 46.02 45.34 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 -0.75 3.26 0.30 0.99 1.98 -1.25 -4.88 118.68 118.32 1a2i s LEU 9 Ca 0.00 -0.55 0.07 0.00 -2.89 0.00 0.00 54.13 50.77 1a2i s LEU 9 Cb 0.00 -2.56 -0.03 0.00 0.66 0.00 0.00 46.19 44.26 1a2i s LEU 9 CO 0.00 -1.94 0.24 -1.59 -1.89 0.00 0.00 176.35 171.17 1a2i s LYS 10 N 5.91 2.79 -0.12 1.98 0.00 -1.26 -0.74 119.74 128.31 1a2i s LYS 10 Ca 0.46 -1.20 0.01 0.00 0.00 0.00 0.00 55.97 55.24 1a2i s LYS 10 Cb -0.07 -2.50 -0.01 0.00 0.00 0.00 0.00 37.83 35.26 1a2i s LYS 10 CO 0.09 0.24 -0.16 -1.64 0.00 0.00 0.00 175.35 173.87 1a2i s MET 11 N -3.91 3.27 -0.51 1.78 -1.94 0.21 -4.93 119.30 113.26 1a2i s MET 11 Ca 0.37 -0.75 0.07 0.00 -1.71 0.00 0.00 55.69 53.68 1a2i s MET 11 Cb -0.07 -2.52 0.31 0.00 2.01 0.00 0.00 34.83 34.56 1a2i s MET 11 CO 0.25 0.21 0.78 -1.91 -0.01 0.00 0.00 175.02 174.35 1a2i n GLU 12 N 3.50 2.14 -0.01 2.03 0.00 -1.26 -2.01 120.64 125.04 1a2i n GLU 12 Ca -0.18 -4.21 0.08 0.00 0.00 0.00 0.00 57.16 52.85 1a2i n GLU 12 Cb 0.53 -1.96 -0.13 0.00 0.00 0.00 0.00 31.44 29.88 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 0.38 2.85 -4.58 4.31 0.00 -1.26 -5.01 120.51 117.21 1a2i n ALA 13 Ca 0.28 -0.41 -0.29 0.00 0.00 0.00 0.00 53.44 53.02 1a2i n ALA 13 Cb 0.48 -0.58 -0.07 0.00 0.00 0.00 0.00 19.45 19.28 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 -1.98 0.00 1.03 0.00 -2.24 -1.26 -5.00 114.28 104.82 1a2i n THR 14 Ca -0.02 -2.30 0.10 0.00 -2.27 0.00 0.00 64.05 59.56 1a2i n THR 14 Cb 0.41 0.64 0.53 0.00 -2.10 0.00 0.00 70.33 69.82 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 -1.05 0.36 -3.66 -0.78 4.81 -1.26 -4.12 118.16 112.46 1a2i n LYS 15 Ca -0.13 0.08 -0.29 0.00 -0.87 0.00 0.00 58.31 57.09 1a2i n LYS 15 Cb 0.60 -1.50 -0.13 0.00 0.02 0.00 0.00 35.03 34.02 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 -2.46 1.08 1.04 1.64 -1.52 -1.26 -5.12 119.66 113.06 1a2i s GLN 16 Ca 0.22 -1.77 -0.16 0.00 -1.95 0.00 0.00 55.36 51.69 1a2i s GLN 16 Cb 0.14 -2.09 0.22 0.00 -0.22 0.00 0.00 33.01 31.06 1a2i s GLN 16 CO 0.29 -1.15 1.20 -1.25 -0.25 0.00 0.00 175.29 174.13 1a2i s PRO 17 N 0.63 0.03 -0.09 2.91 0.04 -1.26 -4.91 135.00 132.35 1a2i s PRO 17 Ca 0.17 -0.13 -0.22 0.00 0.04 0.00 0.00 61.00 60.86 1a2i s PRO 17 Cb -0.24 -1.75 0.05 0.00 0.04 0.00 0.00 34.50 32.61 1a2i s PRO 17 CO -0.02 -2.87 0.53 0.08 0.04 0.00 0.00 177.00 174.76 1a2i s VAL 18 N -3.42 0.02 -0.28 -0.36 1.01 -0.85 -4.83 120.40 111.68 1a2i s VAL 18 Ca 0.71 -0.14 -0.08 0.00 0.00 0.00 0.00 61.98 62.47 1a2i s VAL 18 Cb -0.08 -0.81 -0.01 0.00 0.00 0.00 0.00 36.38 35.48 1a2i s VAL 18 CO 0.54 -0.08 0.09 -0.69 0.00 0.00 0.00 175.10 174.96 1a2i s VAL 19 N -0.73 4.24 0.65 2.92 1.01 -1.26 0.63 120.40 127.86 1a2i s VAL 19 Ca -0.08 -0.41 0.04 0.00 0.00 0.00 0.00 61.98 61.54 1a2i s VAL 19 Cb -0.03 -3.09 0.11 0.00 0.00 0.00 0.00 36.38 33.37 1a2i s VAL 19 CO 0.05 0.19 0.90 0.12 0.00 0.00 0.00 175.10 176.36 1a2i s PHE 20 N 1.57 1.46 -0.30 5.22 5.36 0.08 -4.94 117.98 126.44 1a2i s PHE 20 Ca 0.05 -0.51 -0.11 0.00 -0.96 0.00 0.00 56.93 55.39 1a2i s PHE 20 Cb -0.16 -2.60 0.14 0.00 -0.34 0.00 0.00 43.02 40.05 1a2i s PHE 20 CO 0.04 -1.45 0.74 -0.80 -1.46 0.00 0.00 175.22 172.28 1a2i s ASN 21 N -4.71 -1.00 0.45 6.13 0.01 -1.26 -3.88 114.94 110.68 1a2i s ASN 21 Ca 0.64 1.38 0.25 0.00 -0.71 0.00 0.00 52.86 54.42 1a2i s ASN 21 Cb -0.05 2.11 0.58 0.00 0.41 0.00 0.00 41.25 44.30 1a2i s ASN 21 CO 0.42 -0.19 1.70 0.45 -1.51 0.00 0.00 177.10 177.96 1a2i h HIS 22 N 7.83 0.00 0.00 2.20 3.86 -1.86 -2.82 115.15 124.37 1a2i h HIS 22 Ca -0.18 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.03 1a2i h HIS 22 Cb 1.11 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.58 1a2i h HIS 22 CO 0.17 0.00 0.00 0.45 0.86 0.00 0.00 177.93 179.41 1a2i n SER 23 N -3.04 0.00 -0.06 2.45 2.88 -1.26 -2.81 113.62 111.78 1a2i n SER 23 Ca 0.03 -0.76 -0.07 0.00 -1.33 0.00 0.00 58.87 56.74 1a2i n SER 23 Cb 0.48 -0.03 -0.09 0.00 -0.75 0.00 0.00 64.21 63.82 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 -1.03 0.84 -1.38 2.46 -1.04 -1.07 -4.50 114.28 108.56 1a2i n THR 24 Ca 0.19 -0.49 -0.28 0.00 -2.04 0.00 0.00 64.05 61.43 1a2i n THR 24 Cb 0.10 -0.73 0.11 0.00 -1.82 0.00 0.00 70.33 67.99 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 -2.52 2.96 -0.14 -1.42 8.25 -1.12 -4.55 115.22 116.68 1a2i n HIS 25 Ca -0.21 -2.51 -0.11 0.00 -0.26 0.00 0.00 57.72 54.64 1a2i n HIS 25 Cb 0.88 -1.13 -0.01 0.00 1.12 0.00 0.00 29.99 30.85 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 1.65 0.75 0.00 -0.41 1.57 -1.75 -1.93 116.57 116.45 1a2i h LYS 26 Ca 0.56 -0.27 0.00 0.00 -1.87 0.00 0.00 60.65 59.07 1a2i h LYS 26 Cb 1.53 -0.05 0.00 0.00 0.08 0.00 0.00 32.23 33.79 1a2i h LYS 26 CO 1.28 0.87 0.00 -1.13 -0.57 0.00 0.00 179.45 179.89 1a2i n SER 27 N -4.38 0.54 -4.81 0.86 3.41 -1.26 -4.67 113.62 103.31 1a2i n SER 27 Ca -0.01 0.64 -0.37 0.00 -0.26 0.00 0.00 58.87 58.87 1a2i n SER 27 Cb 0.33 -0.75 -0.06 0.00 -0.26 0.00 0.00 64.21 63.47 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 -3.27 4.61 0.38 -3.33 1.01 -0.73 -5.04 120.40 114.03 1a2i s VAL 28 Ca 0.04 1.29 -0.25 0.00 0.00 0.00 0.00 61.98 63.07 1a2i s VAL 28 Cb 0.09 -3.91 -0.09 0.00 0.00 0.00 0.00 36.38 32.47 1a2i s VAL 28 CO 0.35 0.38 1.07 -0.54 0.00 0.00 0.00 175.10 176.36 1a2i s LYS 29 N -1.54 4.22 0.37 2.72 1.02 -1.26 -4.93 119.74 120.34 1a2i s LYS 29 Ca 0.37 1.58 0.09 0.00 0.02 0.00 0.00 55.97 58.03 1a2i s LYS 29 Cb -0.19 -2.65 0.71 0.00 -0.52 0.00 0.00 37.83 35.18 1a2i s LYS 29 CO 0.21 -0.11 1.86 0.00 -0.92 0.00 0.00 175.35 176.40 1a2i n GLY 31 N -0.68 -1.04 0.10 0.00 0.00 -1.26 -0.36 105.19 101.96 1a2i n GLY 31 Ca -0.01 -0.15 -0.16 0.00 0.00 0.00 0.00 46.02 45.70 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 0.41 0.00 1.61 1.82 -1.42 -3.35 116.42 115.49 1a2i h ASP 32 Ca 0.00 -0.45 -0.17 0.00 -0.39 0.00 0.00 57.03 56.02 1a2i h ASP 32 Cb 0.13 -0.13 -0.02 0.00 0.68 0.00 0.00 39.33 39.98 1a2i h ASP 32 CO 0.00 1.36 -1.42 0.00 -1.61 0.00 0.00 179.24 177.57 1a2i n HIS 34 N -4.09 1.49 -1.34 0.00 8.25 0.51 -4.93 115.22 115.11 1a2i n HIS 34 Ca -0.25 -2.20 -0.40 0.00 -0.26 0.00 0.00 57.72 54.61 1a2i n HIS 34 Cb 0.58 -1.89 0.01 0.00 1.12 0.00 0.00 29.99 29.82 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 3.72 -1.88 -2.49 4.41 1.44 -1.26 -4.57 115.22 114.59 1a2i n HIS 35 Ca 0.54 0.50 -0.41 0.00 -2.01 0.00 0.00 57.72 56.34 1a2i n HIS 35 Cb 0.26 -1.81 -0.04 0.00 0.12 0.00 0.00 29.99 28.52 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 -1.36 4.59 -0.16 -1.40 0.04 -1.26 -4.87 135.00 130.58 1a2i s PRO 36 Ca 0.61 1.75 -0.00 0.00 0.04 0.00 0.00 61.00 63.40 1a2i s PRO 36 Cb -0.52 -3.26 0.04 0.00 0.04 0.00 0.00 34.50 30.80 1a2i s PRO 36 CO 0.61 0.08 -0.08 0.08 0.04 0.00 0.00 177.00 177.74 1a2i s VAL 37 N -0.38 1.23 0.00 -0.36 1.01 -0.88 -4.63 120.40 116.39 1a2i s VAL 37 Ca 0.49 -0.61 0.00 0.00 0.00 0.00 0.00 61.98 61.86 1a2i s VAL 37 Cb -0.30 -1.32 0.00 0.00 0.00 0.00 0.00 36.38 34.76 1a2i s VAL 37 CO 0.36 0.23 0.00 -3.20 0.00 0.00 0.00 175.10 172.49 1a2i n ASN 38 N 4.85 0.00 0.00 3.32 5.15 -1.26 -2.78 115.26 124.54 1a2i n ASN 38 Ca -0.13 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.85 1a2i n ASN 38 Cb 0.48 0.00 0.00 0.00 -0.53 0.00 0.00 39.78 39.73 1a2i n ASN 38 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1a2i n GLY 39 N -2.00 0.54 3.73 8.20 0.00 -1.26 -5.08 105.19 109.32 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 -0.91 2.90 -0.18 1.61 -2.85 -1.12 -5.07 119.74 114.12 1a2i s LYS 40 Ca 0.00 -0.57 0.01 0.00 -1.00 0.00 0.00 55.97 54.40 1a2i s LYS 40 Cb 0.00 -2.75 0.02 0.00 -2.06 0.00 0.00 37.83 33.04 1a2i s LYS 40 CO 0.00 0.63 -0.19 -1.21 0.10 0.00 0.00 175.35 174.68 1a2i s GLU 41 N -1.70 3.03 0.21 1.78 2.02 -1.26 -2.06 118.70 120.72 1a2i s GLU 41 Ca 0.22 -0.81 -0.03 0.00 0.02 0.00 0.00 54.97 54.36 1a2i s GLU 41 Cb -0.12 -2.60 -0.03 0.00 0.10 0.00 0.00 34.13 31.48 1a2i s GLU 41 CO 0.13 -0.19 0.20 0.34 0.02 0.00 0.00 175.26 175.76 1a2i s ASP 42 N 1.27 0.13 -0.64 -0.19 2.15 -1.26 -5.11 116.67 113.01 1a2i s ASP 42 Ca 0.04 -1.31 -0.08 0.00 0.43 0.00 0.00 52.55 51.63 1a2i s ASP 42 Cb -0.13 0.42 0.17 0.00 -0.30 0.00 0.00 42.92 43.08 1a2i s ASP 42 CO -0.11 -0.90 0.52 -0.31 -0.17 0.00 0.00 175.17 174.19 1a2i s TYR 43 N -4.12 3.52 0.15 -5.34 2.02 -1.26 -4.91 117.35 107.42 1a2i s TYR 43 Ca 0.36 -2.22 0.07 0.00 -0.37 0.00 0.00 57.07 54.91 1a2i s TYR 43 Cb 0.05 -3.49 -0.04 0.00 -0.40 0.00 0.00 41.96 38.08 1a2i s TYR 43 CO 0.12 -0.94 -0.15 0.50 -1.57 0.00 0.00 175.55 173.51 1a2i s ARG 44 N 0.45 1.15 0.25 -0.62 3.52 -1.26 -5.11 118.95 117.32 1a2i s ARG 44 Ca 0.14 -1.36 -0.30 0.00 -0.13 0.00 0.00 55.73 54.08 1a2i s ARG 44 Cb -0.19 -1.05 -0.10 0.00 -1.56 0.00 0.00 34.95 32.05 1a2i s ARG 44 CO -0.04 0.20 1.44 0.15 -0.81 0.00 0.00 175.30 176.23 1a2i s LYS 45 N -2.93 4.27 0.12 5.12 3.01 -1.26 -4.91 119.74 123.16 1a2i s LYS 45 Ca 0.14 2.29 -0.20 0.00 -1.01 0.00 0.00 55.97 57.19 1a2i s LYS 45 Cb -0.04 -3.11 -0.08 0.00 -1.01 0.00 0.00 37.83 33.59 1a2i s LYS 45 CO 0.04 -0.42 1.77 0.00 0.51 0.00 0.00 175.35 177.26 1a2i n GLY 47 N -1.14 2.88 3.75 0.00 0.00 -1.26 -2.89 105.19 106.52 1a2i n GLY 47 Ca -0.04 -1.05 -0.36 0.00 0.00 0.00 0.00 46.02 44.57 1a2i n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s THR 48 N 1.62 5.33 -0.32 2.61 2.01 -1.05 -4.92 115.64 120.92 1a2i s THR 48 Ca 0.56 0.46 -0.32 0.00 0.31 0.00 0.00 61.69 62.70 1a2i s THR 48 Cb 0.24 -3.58 -0.09 0.00 0.01 0.00 0.00 72.50 69.08 1a2i s THR 48 CO -0.01 0.44 2.23 0.00 -0.69 0.00 0.00 174.62 176.58 1a2i n ALA 49 N 3.28 1.32 0.00 7.40 0.00 -1.26 0.53 120.51 131.78 1a2i n ALA 49 Ca -0.14 -0.19 0.00 0.00 0.00 0.00 0.00 53.44 53.12 1a2i n ALA 49 Cb 0.52 -2.72 0.00 0.00 0.00 0.00 0.00 19.45 17.25 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 6.23 1.88 0.00 0.00 0.00 -1.26 -4.99 105.19 107.05 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 3.15 -2.96 0.00 8.25 -1.14 -4.71 115.22 117.81 1a2i n HIS 52 Ca 0.00 -3.18 -0.27 0.00 -0.26 0.00 0.00 57.72 54.02 1a2i n HIS 52 Cb 0.00 -0.93 -0.04 0.00 1.12 0.00 0.00 29.99 30.14 1a2i n HIS 52 CO 0.00 0.00 0.00 -0.40 0.64 0.00 0.00 176.34 176.58 1a2i n ASP 53 N 0.26 4.42 -0.10 0.41 5.75 -1.25 -4.34 116.55 121.71 1a2i n ASP 53 Ca 0.36 -3.67 -0.23 0.00 -0.01 0.00 0.00 54.79 51.24 1a2i n ASP 53 Cb 0.33 -0.57 -0.11 0.00 -1.03 0.00 0.00 41.12 39.74 1a2i n ASP 53 CO 0.00 0.00 0.00 -0.24 -0.11 0.00 0.00 177.20 176.85 1a2i n SER 54 N -0.20 1.91 -2.69 -1.12 2.88 -1.09 -4.87 113.62 108.45 1a2i n SER 54 Ca 0.31 0.37 -0.20 0.00 -1.33 0.00 0.00 58.87 58.02 1a2i n SER 54 Cb 0.39 -0.91 0.03 0.00 -0.75 0.00 0.00 64.21 62.97 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 -4.26 -4.31 -0.12 -1.46 2.81 -1.26 -4.89 117.12 103.62 1a2i n MET 55 Ca -0.37 0.82 -0.17 0.00 -1.81 0.00 0.00 57.70 56.17 1a2i n MET 55 Cb 0.77 -5.47 -0.13 0.00 -0.71 0.00 0.00 33.22 27.68 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 -2.04 1.70 0.00 7.83 8.00 -1.26 -4.97 116.55 125.82 1a2i n ASP 56 Ca -0.11 -0.12 0.00 0.00 0.71 0.00 0.00 54.79 55.28 1a2i n ASP 56 Cb 0.61 -0.22 0.00 0.00 -0.02 0.00 0.00 41.12 41.49 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 -3.19 0.00 -1.86 -1.24 0.00 -1.26 -4.38 118.16 106.23 1a2i n LYS 57 Ca -0.44 0.00 -0.42 0.00 0.00 0.00 0.00 58.31 57.45 1a2i n LYS 57 Cb 1.01 0.00 0.00 0.00 0.00 0.00 0.00 35.03 36.05 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 3.00 0.15 1.64 2.85 -1.26 -3.92 118.16 120.62 1a2i n LYS 58 Ca 0.00 -2.79 0.00 0.00 -1.05 0.00 0.00 58.31 54.47 1a2i n LYS 58 Cb 0.00 -3.22 0.00 0.00 -0.65 0.00 0.00 35.03 31.16 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 5.70 -1.34 -1.39 -5.58 2.03 -1.26 -5.16 116.55 109.55 1a2i n ASP 59 Ca 0.50 0.53 0.00 0.00 0.52 0.00 0.00 54.79 56.34 1a2i n ASP 59 Cb 0.39 1.41 0.00 0.00 -0.72 0.00 0.00 41.12 42.19 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 -3.30 -3.59 0.00 -0.67 5.02 -1.25 -5.04 118.16 109.32 1a2i n LYS 60 Ca 0.00 2.65 0.00 0.00 -2.02 0.00 0.00 58.31 58.94 1a2i n LYS 60 Cb 0.00 -2.78 0.00 0.00 -0.02 0.00 0.00 35.03 32.23 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 0.75 0.00 0.01 4.39 2.88 -1.26 -4.98 113.62 115.40 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 0.31 -1.46 0.00 -1.26 -4.92 120.51 113.18 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 -5.71 0.00 1.79 -1.96 -3.40 116.57 107.29 1a2i h LYS 63 Ca 0.00 0.00 -0.34 0.00 -2.18 0.00 0.00 60.65 58.13 1a2i h LYS 63 Cb 0.00 0.00 -0.02 0.00 -1.58 0.00 0.00 32.23 30.63 1a2i h LYS 63 CO 0.00 0.00 0.98 0.20 -1.08 0.00 0.00 179.45 179.55 1a2i s GLY 64 N -4.08 -0.14 0.23 3.86 0.00 -1.26 -2.66 107.32 103.27 1a2i s GLY 64 Ca -0.02 -0.78 -0.07 0.00 0.00 0.00 0.00 44.72 43.85 1a2i s GLY 64 CO 0.45 3.75 1.72 -1.82 0.00 0.00 0.00 173.10 177.20 1a2i h TYR 65 N 14.47 0.40 0.00 1.90 3.20 -1.78 0.79 116.97 135.94 1a2i h TYR 65 Ca -0.10 0.04 0.00 0.00 3.14 0.00 0.00 58.73 61.80 1a2i h TYR 65 Cb 1.11 -0.07 0.00 0.00 1.54 0.00 0.00 36.73 39.31 1a2i h TYR 65 CO 1.10 0.04 0.00 0.98 -1.64 0.00 0.00 178.16 178.64 1a2i n TYR 66 N -5.04 0.00 0.38 -3.82 4.19 -1.26 -2.03 117.16 109.58 1a2i n TYR 66 Ca 0.12 0.00 0.10 0.00 3.31 0.00 0.00 57.90 61.43 1a2i n TYR 66 Cb 0.36 -0.03 -0.15 0.00 0.49 0.00 0.00 39.34 40.02 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 0.00 -0.11 2.98 -0.00 0.27 -3.78 115.22 113.56 1a2i n HIS 67 Ca 0.17 0.00 0.09 0.00 0.46 0.00 0.00 57.72 58.45 1a2i n HIS 67 Cb 0.09 -0.30 0.23 0.00 -0.12 0.00 0.00 29.99 29.89 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 -1.95 0.82 0.09 3.57 0.24 -0.68 -2.90 118.33 117.52 1a2i n VAL 68 Ca -0.01 -0.91 0.02 0.00 -2.04 0.00 0.00 64.34 61.40 1a2i n VAL 68 Cb 0.47 0.66 -0.02 0.00 -1.47 0.00 0.00 33.84 33.47 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 1.19 3.33 0.08 7.34 2.81 -1.16 -3.83 117.12 126.88 1a2i n MET 69 Ca 0.18 -0.01 0.00 0.00 -1.81 0.00 0.00 57.70 56.06 1a2i n MET 69 Cb 0.54 -0.85 0.00 0.00 -0.71 0.00 0.00 33.22 32.20 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 -1.32 -1.13 -1.46 2.03 8.25 -1.25 -2.78 115.22 117.56 1a2i n HIS 70 Ca 0.00 0.20 -0.57 0.00 -0.26 0.00 0.00 57.72 57.09 1a2i n HIS 70 Cb 0.07 0.35 -0.08 0.00 1.12 0.00 0.00 29.99 31.45 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 -3.19 0.54 -0.05 0.41 2.03 -1.14 -3.91 116.55 111.24 1a2i n ASP 71 Ca 0.00 1.06 -0.12 0.00 0.52 0.00 0.00 54.79 56.24 1a2i n ASP 71 Cb 0.00 -0.81 -0.14 0.00 -0.72 0.00 0.00 41.12 39.45 1a2i n ASP 71 CO 0.00 0.00 0.00 0.29 -1.92 0.00 0.00 177.20 175.57 1a2i n LYS 72 N 2.48 0.67 -0.86 -0.67 4.01 -1.26 -4.50 118.16 118.02 1a2i n LYS 72 Ca 0.23 0.19 -0.29 0.00 -0.51 0.00 0.00 58.31 57.93 1a2i n LYS 72 Cb 0.01 -1.67 -0.03 0.00 -0.51 0.00 0.00 35.03 32.82 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 -3.07 3.82 -4.32 4.39 4.13 -1.26 -4.80 115.26 114.14 1a2i n ASN 73 Ca -0.27 -2.44 -0.21 0.00 1.68 0.00 0.00 54.58 53.34 1a2i n ASN 73 Cb 1.07 -1.08 -0.11 0.00 -1.54 0.00 0.00 39.78 38.13 1a2i n ASN 73 CO 0.00 0.00 0.00 0.42 0.28 0.00 0.00 177.26 177.96 1a2i s THR 74 N 4.08 1.74 0.41 3.41 -4.23 -1.26 -5.01 115.64 114.77 1a2i s THR 74 Ca 0.45 -1.95 0.30 0.00 -1.18 0.00 0.00 61.69 59.30 1a2i s THR 74 Cb 0.11 -1.84 0.32 0.00 1.34 0.00 0.00 72.50 72.43 1a2i s THR 74 CO 0.03 -0.39 2.09 0.50 -0.54 0.00 0.00 174.62 176.31 1a2i h LYS 75 N 3.14 0.00 -6.44 3.99 3.64 -1.94 -3.43 116.57 115.53 1a2i h LYS 75 Ca -0.41 0.00 -0.63 0.00 -1.27 0.00 0.00 60.65 58.34 1a2i h LYS 75 Cb 1.21 0.00 -0.17 0.00 -0.41 0.00 0.00 32.23 32.86 1a2i h LYS 75 CO 0.53 0.10 -0.80 -0.06 -2.27 0.00 0.00 179.45 176.95 1a2i s PHE 76 N -4.14 2.28 0.11 1.91 0.08 -1.26 -5.09 117.98 111.87 1a2i s PHE 76 Ca -0.03 -0.35 -0.31 0.00 0.12 0.00 0.00 56.93 56.36 1a2i s PHE 76 Cb 0.13 -1.08 -0.09 0.00 -0.57 0.00 0.00 43.02 41.41 1a2i s PHE 76 CO 0.56 0.58 1.66 0.15 -0.10 0.00 0.00 175.22 178.08 1a2i s LYS 77 N -3.00 4.19 0.29 0.44 1.02 -1.26 -4.98 119.74 116.43 1a2i s LYS 77 Ca 0.24 2.40 0.05 0.00 0.02 0.00 0.00 55.97 58.68 1a2i s LYS 77 Cb -0.07 -3.45 -0.02 0.00 -0.52 0.00 0.00 37.83 33.78 1a2i s LYS 77 CO 0.12 -0.72 0.42 -1.54 -0.92 0.00 0.00 175.35 172.71 1a2i s SER 78 N 2.04 6.18 0.03 2.83 1.04 -1.26 -4.84 113.70 119.72 1a2i s SER 78 Ca 0.74 0.01 -0.09 0.00 0.48 0.00 0.00 55.95 57.09 1a2i s SER 78 Cb -0.42 -1.64 -0.03 0.00 0.10 0.00 0.00 66.02 64.03 1a2i s SER 78 CO 0.33 -0.23 1.15 0.00 0.98 0.00 0.00 173.24 175.46 1a2i h VAL 80 N -0.13 1.22 0.06 0.00 2.07 -1.73 -0.37 116.25 117.37 1a2i h VAL 80 Ca 0.02 -0.79 0.02 0.00 0.82 0.00 0.00 66.70 66.76 1a2i h VAL 80 Cb 0.17 0.68 -0.05 0.00 -1.52 0.00 0.00 31.29 30.58 1a2i h VAL 80 CO -0.15 0.29 -0.47 1.23 0.02 0.00 0.00 177.57 178.50 1a2i h GLY 81 N 0.95 -0.96 0.94 2.17 0.00 -1.29 1.41 103.07 106.30 1a2i h GLY 81 Ca 0.17 0.57 -0.03 0.00 0.00 0.00 0.00 47.33 48.04 1a2i h GLY 81 CO -0.00 -0.26 0.13 0.00 0.00 0.00 0.00 176.54 176.41 1a2i h HIS 83 N 0.50 0.56 -0.87 0.00 3.86 -0.36 0.43 115.15 119.28 1a2i h HIS 83 Ca 0.13 0.03 0.08 0.00 -1.16 0.00 0.00 60.37 59.46 1a2i h HIS 83 Cb 0.24 -0.14 -0.06 0.00 1.06 0.00 0.00 27.41 28.51 1a2i h HIS 83 CO 0.01 0.14 0.56 0.28 0.86 0.00 0.00 177.93 179.78 1a2i h VAL 84 N 0.51 1.00 -0.04 2.45 2.07 0.24 1.47 116.25 123.95 1a2i h VAL 84 Ca 0.38 -0.31 -0.19 0.00 0.82 0.00 0.00 66.70 67.41 1a2i h VAL 84 Cb 0.51 0.02 -0.01 0.00 -1.52 0.00 0.00 31.29 30.29 1a2i h VAL 84 CO -0.34 0.16 -0.78 -0.33 0.02 0.00 0.00 177.57 176.31 1a2i h GLU 85 N 0.90 0.30 0.07 1.57 4.39 -0.11 -0.38 114.58 121.33 1a2i h GLU 85 Ca 0.39 -0.27 -0.00 0.00 0.34 0.00 0.00 59.36 59.81 1a2i h GLU 85 Cb 0.33 0.07 0.00 0.00 -0.10 0.00 0.00 28.75 29.04 1a2i h GLU 85 CO -0.16 0.94 -0.03 0.28 -1.16 0.00 0.00 179.01 178.88 1a2i h VAL 86 N 0.20 1.23 0.00 3.13 2.07 0.16 -3.00 116.25 120.04 1a2i h VAL 86 Ca -0.04 -1.42 0.00 0.00 0.82 0.00 0.00 66.70 66.06 1a2i h VAL 86 Cb 1.36 2.11 0.00 0.00 -1.52 0.00 0.00 31.29 33.24 1a2i h VAL 86 CO 0.13 0.33 0.00 0.00 0.02 0.00 0.00 177.57 178.05 1a2i n ALA 87 N -2.51 1.76 -1.45 1.67 0.00 0.48 -4.83 120.51 115.63 1a2i n ALA 87 Ca -0.08 -0.06 -0.56 0.00 0.00 0.00 0.00 53.44 52.73 1a2i n ALA 87 Cb 0.30 -1.24 -0.08 0.00 0.00 0.00 0.00 19.45 18.43 1a2i n ALA 87 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a2i n GLY 88 N -0.01 0.11 3.26 0.00 0.00 -0.15 -1.07 105.19 107.33 1a2i n GLY 88 Ca 0.05 0.83 -0.10 0.00 0.00 0.00 0.00 46.02 46.80 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 3.12 -2.54 0.00 4.61 0.00 -1.26 -4.89 120.51 119.55 1a2i n ALA 89 Ca 0.25 -0.03 0.00 0.00 0.00 0.00 0.00 53.44 53.66 1a2i n ALA 89 Cb -0.04 -2.66 0.00 0.00 0.00 0.00 0.00 19.45 16.75 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 -2.30 0.00 0.00 0.00 -0.08 -0.23 -5.06 116.55 108.89 1a2i n ASP 90 Ca -0.06 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.22 1a2i n ASP 90 Cb 0.56 0.32 0.00 0.00 2.34 0.00 0.00 41.12 44.33 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 -2.29 0.00 -0.33 -1.67 0.00 -1.24 -4.25 120.51 110.73 1a2i n ALA 91 Ca 0.00 0.00 0.21 0.00 0.00 0.00 0.00 53.44 53.65 1a2i n ALA 91 Cb 0.00 0.00 0.43 0.00 0.00 0.00 0.00 19.45 19.88 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 -0.04 1.79 -0.39 0.00 0.00 -1.97 1.55 119.26 120.20 1a2i h ALA 92 Ca 0.00 0.20 -0.14 0.00 0.00 0.00 0.00 54.91 54.97 1a2i h ALA 92 Cb 0.00 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 17.99 1a2i h ALA 92 CO 0.00 -0.56 -0.33 0.87 0.00 0.00 0.00 179.25 179.23 1a2i h LYS 93 N 0.28 0.88 0.00 0.00 1.79 -1.88 -1.79 116.57 115.85 1a2i h LYS 93 Ca 0.69 -0.43 0.00 0.00 -2.18 0.00 0.00 60.65 58.74 1a2i h LYS 93 Cb 1.55 -0.00 0.00 0.00 -1.58 0.00 0.00 32.23 32.20 1a2i h LYS 93 CO -0.63 1.07 0.00 1.63 -1.08 0.00 0.00 179.45 180.44 1a2i n LYS 94 N -4.07 0.03 0.00 3.15 5.02 0.51 0.26 118.16 123.06 1a2i n LYS 94 Ca -0.01 0.32 0.11 0.00 -2.02 0.00 0.00 58.31 56.70 1a2i n LYS 94 Cb 0.51 -1.50 -0.12 0.00 -0.02 0.00 0.00 35.03 33.90 1a2i n LYS 94 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 1a2i n LYS 95 N -1.44 0.29 0.00 1.97 4.81 0.01 0.10 118.16 123.90 1a2i n LYS 95 Ca 0.03 -0.08 0.00 0.00 -0.87 0.00 0.00 58.31 57.39 1a2i n LYS 95 Cb 0.09 -1.52 0.00 0.00 0.02 0.00 0.00 35.03 33.62 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 -1.86 1.16 0.00 3.14 8.00 0.73 -3.95 116.55 123.77 1a2i n ASP 96 Ca 0.01 -1.34 0.00 0.00 0.71 0.00 0.00 54.79 54.16 1a2i n ASP 96 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.54 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 -0.17 0.00 -0.52 0.64 4.77 0.72 -2.85 117.00 119.59 1a2i n LEU 97 Ca 0.00 0.00 0.05 0.00 -0.03 0.00 0.00 56.01 56.03 1a2i n LEU 97 Cb 0.15 -0.00 0.10 0.00 -2.33 0.00 0.00 43.42 41.34 1a2i n LEU 97 CO 0.00 -0.17 0.54 0.35 -1.33 0.00 0.00 177.39 176.78 1a2i n THR 98 N -2.84 0.62 -1.68 -5.08 -2.24 -0.99 -4.80 114.28 97.27 1a2i n THR 98 Ca 0.00 -0.81 -0.39 0.00 -2.27 0.00 0.00 64.05 60.58 1a2i n THR 98 Cb 0.33 0.77 0.04 0.00 -2.10 0.00 0.00 70.33 69.37 1a2i n THR 98 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1a2i n GLY 99 N 0.48 0.28 0.08 3.38 0.00 0.29 -4.85 105.19 104.85 1a2i n GLY 99 Ca 0.09 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 45.97 1a2i n GLY 99 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1a2i s LYS 101 N -2.20 1.42 0.00 0.00 2.36 -1.26 -4.55 119.74 115.51 1a2i s LYS 101 Ca -0.20 -0.41 0.00 0.00 -2.55 0.00 0.00 55.97 52.81 1a2i s LYS 101 Cb 0.02 -1.24 0.00 0.00 -1.05 0.00 0.00 37.83 35.56 1a2i s LYS 101 CO 0.47 0.11 0.00 1.17 1.55 0.00 0.00 175.35 178.65 1a2i n LYS 102 N 3.48 0.00 -2.74 4.03 4.81 -0.86 -5.00 118.16 121.88 1a2i n LYS 102 Ca -0.20 0.00 -0.09 0.00 -0.87 0.00 0.00 58.31 57.15 1a2i n LYS 102 Cb 0.53 -2.24 -0.02 0.00 0.02 0.00 0.00 35.03 33.32 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 1.10 2.28 0.14 3.14 3.41 0.41 -4.74 113.62 119.36 1a2i n SER 103 Ca 0.00 -1.62 0.00 0.00 -0.26 0.00 0.00 58.87 56.99 1a2i n SER 103 Cb 0.45 0.12 0.15 0.00 -0.26 0.00 0.00 64.21 64.66 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 -1.76 -3.35 116.57 117.58 1a2i h LYS 104 Ca -0.12 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.35 1a2i h LYS 104 Cb 0.36 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.01 1a2i h LYS 104 CO 0.19 0.60 -0.10 0.00 -1.08 0.00 0.00 179.45 179.06 1a2i s HIS 106 N -1.37 3.40 -1.64 0.00 3.76 -1.26 -4.56 115.29 113.62 1a2i s HIS 106 Ca -0.03 0.32 0.13 0.00 -0.15 0.00 0.00 55.06 55.34 1a2i s HIS 106 Cb 0.00 -2.18 0.10 0.00 1.11 0.00 0.00 32.58 31.62 1a2i s HIS 106 CO 0.04 0.26 0.92 0.39 -0.85 0.00 0.00 174.74 175.50