#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 0.22 -1.18 0.00 -0.04 -1.26 -5.01 135.00 127.74 1a2i n PRO 2 Ca 0.00 0.31 0.16 0.00 -0.04 0.00 0.00 63.50 63.93 1a2i n PRO 2 Cb 0.00 -1.83 -0.04 0.00 -0.04 0.00 0.00 33.50 31.59 1a2i n PRO 2 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1a2i n LYS 3 N -2.23 -2.36 -2.37 0.54 4.76 -1.26 -4.76 118.16 110.47 1a2i n LYS 3 Ca 0.04 1.60 -0.33 0.00 -2.87 0.00 0.00 58.31 56.75 1a2i n LYS 3 Cb 0.33 -2.89 -0.03 0.00 -1.84 0.00 0.00 35.03 30.61 1a2i n LYS 3 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1a2i s ALA 4 N -2.22 2.94 1.09 7.82 0.00 -1.26 -5.06 121.76 125.08 1a2i s ALA 4 Ca 0.00 0.33 -0.14 0.00 0.00 0.00 0.00 51.96 52.15 1a2i s ALA 4 Cb 0.00 -3.17 0.20 0.00 0.00 0.00 0.00 23.12 20.14 1a2i s ALA 4 CO 0.00 -0.36 0.90 -0.35 0.00 0.00 0.00 175.76 175.95 1a2i n PRO 5 N -1.50 -1.78 0.00 0.00 -0.04 -1.26 -5.07 135.00 125.35 1a2i n PRO 5 Ca 0.08 -1.42 0.00 0.00 -0.04 0.00 0.00 63.50 62.12 1a2i n PRO 5 Cb 0.53 -1.12 0.00 0.00 -0.04 0.00 0.00 33.50 32.88 1a2i n PRO 5 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1a2i n ALA 6 N -4.01 0.00 -2.21 0.55 0.00 -1.26 -4.85 120.51 108.73 1a2i n ALA 6 Ca -0.16 0.00 -0.19 0.00 0.00 0.00 0.00 53.44 53.09 1a2i n ALA 6 Cb 0.43 0.00 -0.01 0.00 0.00 0.00 0.00 19.45 19.87 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 -1.21 5.40 0.00 0.00 1.01 -1.26 -4.54 116.67 116.07 1a2i s ASP 7 Ca 0.00 -0.54 0.00 0.00 0.71 0.00 0.00 52.55 52.72 1a2i s ASP 7 Cb 0.00 -0.73 0.00 0.00 1.01 0.00 0.00 42.92 43.20 1a2i s ASP 7 CO 0.00 -0.63 0.00 0.61 0.21 0.00 0.00 175.17 175.36 1a2i n GLY 8 N -1.64 0.64 3.55 0.21 0.00 -1.26 -4.98 105.19 101.72 1a2i n GLY 8 Ca 0.04 -0.04 -0.37 0.00 0.00 0.00 0.00 46.02 45.65 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 3.27 0.28 0.99 1.98 -1.23 -4.87 118.68 119.10 1a2i s LEU 9 Ca 0.00 -0.47 0.07 0.00 -2.89 0.00 0.00 54.13 50.84 1a2i s LEU 9 Cb 0.00 -2.55 -0.03 0.00 0.66 0.00 0.00 46.19 44.27 1a2i s LEU 9 CO 0.00 -2.14 0.24 -1.59 -1.89 0.00 0.00 176.35 170.97 1a2i s LYS 10 N 6.27 2.88 -0.13 1.98 0.00 -1.26 -0.72 119.74 128.77 1a2i s LYS 10 Ca 0.55 -1.12 0.00 0.00 0.00 0.00 0.00 55.97 55.40 1a2i s LYS 10 Cb -0.07 -2.56 -0.01 0.00 0.00 0.00 0.00 37.83 35.19 1a2i s LYS 10 CO 0.08 0.29 -0.15 -1.64 0.00 0.00 0.00 175.35 173.93 1a2i s MET 11 N -3.91 3.29 -0.52 1.78 -1.94 0.27 -4.93 119.30 113.35 1a2i s MET 11 Ca 0.36 -0.73 0.07 0.00 -1.71 0.00 0.00 55.69 53.68 1a2i s MET 11 Cb -0.07 -2.59 0.32 0.00 2.01 0.00 0.00 34.83 34.50 1a2i s MET 11 CO 0.26 0.15 0.82 -1.91 -0.01 0.00 0.00 175.02 174.33 1a2i n GLU 12 N 3.69 2.30 -0.01 2.03 0.00 -1.26 -1.81 120.64 125.59 1a2i n GLU 12 Ca -0.18 -4.30 0.10 0.00 0.00 0.00 0.00 57.16 52.77 1a2i n GLU 12 Cb 0.52 -2.01 -0.16 0.00 0.00 0.00 0.00 31.44 29.80 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 0.22 2.71 -4.59 4.31 0.00 -1.26 -5.00 120.51 116.91 1a2i n ALA 13 Ca 0.28 -0.50 -0.28 0.00 0.00 0.00 0.00 53.44 52.94 1a2i n ALA 13 Cb 0.48 -0.68 -0.06 0.00 0.00 0.00 0.00 19.45 19.19 1a2i n ALA 13 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1a2i n THR 14 N -2.22 0.00 0.98 0.00 -2.24 -1.26 -5.00 114.28 104.55 1a2i n THR 14 Ca -0.05 -2.19 0.10 0.00 -2.27 0.00 0.00 64.05 59.64 1a2i n THR 14 Cb 0.54 0.56 0.51 0.00 -2.10 0.00 0.00 70.33 69.85 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 0.34 -3.70 -0.78 4.81 -1.26 -4.11 118.16 112.41 1a2i n LYS 15 Ca -0.14 0.08 -0.30 0.00 -0.87 0.00 0.00 58.31 57.09 1a2i n LYS 15 Cb 0.58 -1.50 -0.13 0.00 0.02 0.00 0.00 35.03 34.00 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 -2.48 1.19 1.00 1.64 -1.52 -1.26 -5.12 119.66 113.11 1a2i s GLN 16 Ca 0.20 -1.88 -0.15 0.00 -1.95 0.00 0.00 55.36 51.58 1a2i s GLN 16 Cb 0.13 -2.25 0.19 0.00 -0.22 0.00 0.00 33.01 30.87 1a2i s GLN 16 CO 0.29 -1.15 1.18 -1.25 -0.25 0.00 0.00 175.29 174.11 1a2i s PRO 17 N 0.51 0.37 -0.08 2.91 0.04 -1.26 -4.90 135.00 132.59 1a2i s PRO 17 Ca 0.17 -0.00 -0.22 0.00 0.04 0.00 0.00 61.00 60.99 1a2i s PRO 17 Cb -0.24 -1.78 0.05 0.00 0.04 0.00 0.00 34.50 32.57 1a2i s PRO 17 CO -0.01 -2.66 0.52 0.08 0.04 0.00 0.00 177.00 174.97 1a2i s VAL 18 N -3.38 0.02 -0.31 -0.36 1.01 -0.75 -4.84 120.40 111.80 1a2i s VAL 18 Ca 0.68 -0.15 -0.09 0.00 0.00 0.00 0.00 61.98 62.43 1a2i s VAL 18 Cb -0.10 -0.81 -0.00 0.00 0.00 0.00 0.00 36.38 35.47 1a2i s VAL 18 CO 0.54 -0.08 0.12 -0.69 0.00 0.00 0.00 175.10 174.99 1a2i s VAL 19 N -0.80 4.35 0.28 2.92 1.01 -1.26 0.94 120.40 127.83 1a2i s VAL 19 Ca -0.09 -0.54 0.06 0.00 0.00 0.00 0.00 61.98 61.42 1a2i s VAL 19 Cb -0.03 -3.23 -0.02 0.00 0.00 0.00 0.00 36.38 33.10 1a2i s VAL 19 CO 0.05 0.07 0.39 0.12 0.00 0.00 0.00 175.10 175.73 1a2i s PHE 20 N 1.57 3.30 0.01 5.22 5.36 0.10 -4.93 117.98 128.61 1a2i s PHE 20 Ca 0.04 -0.10 0.00 0.00 -0.96 0.00 0.00 56.93 55.91 1a2i s PHE 20 Cb -0.17 -1.72 -0.01 0.00 -0.34 0.00 0.00 43.02 40.78 1a2i s PHE 20 CO 0.05 0.28 -0.02 -0.80 -1.46 0.00 0.00 175.22 173.26 1a2i s ASN 21 N -4.04 0.19 -0.04 6.13 -0.87 -1.26 -3.46 114.94 111.58 1a2i s ASN 21 Ca 0.38 -0.31 0.21 0.00 -1.57 0.00 0.00 52.86 51.57 1a2i s ASN 21 Cb -0.09 0.06 -0.33 0.00 -0.02 0.00 0.00 41.25 40.87 1a2i s ASN 21 CO 0.29 -0.18 0.44 1.41 -2.57 0.00 0.00 177.10 176.50 1a2i n HIS 22 N 2.17 0.00 1.79 2.20 8.25 -1.26 -4.01 115.22 124.36 1a2i n HIS 22 Ca -0.19 0.00 0.15 0.00 -0.26 0.00 0.00 57.72 57.42 1a2i n HIS 22 Cb 0.57 -0.52 0.86 0.00 1.12 0.00 0.00 29.99 32.03 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 -2.27 0.00 -0.08 0.41 2.88 -1.26 -3.02 113.62 110.28 1a2i n SER 23 Ca -0.06 -0.81 -0.09 0.00 -1.33 0.00 0.00 58.87 56.59 1a2i n SER 23 Cb 0.59 -0.05 -0.11 0.00 -0.75 0.00 0.00 64.21 63.89 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 -1.05 1.04 -1.32 2.46 -1.04 -1.26 -4.45 114.28 108.67 1a2i n THR 24 Ca 0.21 -0.57 -0.29 0.00 -2.04 0.00 0.00 64.05 61.36 1a2i n THR 24 Cb 0.12 -0.76 0.12 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 -2.69 3.06 -0.13 -1.42 8.25 -1.17 -4.53 115.22 116.60 1a2i n HIS 25 Ca -0.27 -2.48 -0.10 0.00 -0.26 0.00 0.00 57.72 54.61 1a2i n HIS 25 Cb 0.95 -1.18 -0.02 0.00 1.12 0.00 0.00 29.99 30.87 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 1.57 0.68 0.00 -0.41 1.57 -1.75 -1.89 116.57 116.33 1a2i h LYS 26 Ca 0.60 -0.22 0.00 0.00 -1.87 0.00 0.00 60.65 59.16 1a2i h LYS 26 Cb 1.70 -0.06 0.00 0.00 0.08 0.00 0.00 32.23 33.95 1a2i h LYS 26 CO 1.32 0.78 0.00 0.66 -0.57 0.00 0.00 179.45 181.65 1a2i h SER 27 N 0.50 0.00 -3.50 0.86 4.64 -1.91 -3.43 113.55 110.71 1a2i h SER 27 Ca 0.11 0.00 -0.53 0.00 -0.47 0.00 0.00 61.79 60.90 1a2i h SER 27 Cb 0.48 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.54 1a2i h SER 27 CO 0.02 0.00 0.13 -0.69 -0.87 0.00 0.00 176.83 175.43 1a2i s VAL 28 N -3.42 4.47 0.23 0.95 1.01 -0.71 -5.03 120.40 117.90 1a2i s VAL 28 Ca 0.03 1.53 -0.30 0.00 0.00 0.00 0.00 61.98 63.24 1a2i s VAL 28 Cb 0.09 -4.03 -0.09 0.00 0.00 0.00 0.00 36.38 32.35 1a2i s VAL 28 CO 0.38 0.43 1.12 -0.54 0.00 0.00 0.00 175.10 176.50 1a2i s LYS 29 N -1.39 4.60 0.40 2.72 3.01 -1.26 -4.91 119.74 122.91 1a2i s LYS 29 Ca 0.37 1.80 0.07 0.00 -1.01 0.00 0.00 55.97 57.20 1a2i s LYS 29 Cb -0.21 -3.22 0.84 0.00 -1.01 0.00 0.00 37.83 34.23 1a2i s LYS 29 CO 0.24 0.12 2.04 0.00 0.51 0.00 0.00 175.35 178.25 1a2i n GLY 31 N -1.47 -0.89 0.08 0.00 0.00 -1.26 -0.31 105.19 101.33 1a2i n GLY 31 Ca 0.05 -0.14 -0.10 0.00 0.00 0.00 0.00 46.02 45.83 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 0.13 0.00 1.61 1.82 -0.53 -3.35 116.42 116.10 1a2i h ASP 32 Ca 0.00 -0.16 -0.14 0.00 -0.39 0.00 0.00 57.03 56.34 1a2i h ASP 32 Cb 0.09 -0.04 -0.02 0.00 0.68 0.00 0.00 39.33 40.04 1a2i h ASP 32 CO 0.00 1.13 -1.29 0.00 -1.61 0.00 0.00 179.24 177.47 1a2i n HIS 34 N -4.02 1.55 -1.32 0.00 8.25 0.57 -4.93 115.22 115.31 1a2i n HIS 34 Ca -0.22 -2.29 -0.39 0.00 -0.26 0.00 0.00 57.72 54.56 1a2i n HIS 34 Cb 0.54 -1.96 0.01 0.00 1.12 0.00 0.00 29.99 29.71 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 3.64 -2.08 -2.48 4.41 1.44 -1.26 -4.60 115.22 114.29 1a2i n HIS 35 Ca 0.57 0.49 -0.41 0.00 -2.01 0.00 0.00 57.72 56.35 1a2i n HIS 35 Cb 0.28 -1.79 -0.04 0.00 0.12 0.00 0.00 29.99 28.57 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 4.54 -0.16 -1.40 0.04 -1.26 -4.89 135.00 130.56 1a2i s PRO 36 Ca 0.61 1.74 0.00 0.00 0.04 0.00 0.00 61.00 63.39 1a2i s PRO 36 Cb -0.51 -3.30 0.03 0.00 0.04 0.00 0.00 34.50 30.76 1a2i s PRO 36 CO 0.62 -0.03 -0.11 0.08 0.04 0.00 0.00 177.00 177.60 1a2i s VAL 37 N 0.13 1.49 0.00 -0.36 1.01 -0.76 -4.60 120.40 117.30 1a2i s VAL 37 Ca 0.52 -0.71 0.00 0.00 0.00 0.00 0.00 61.98 61.79 1a2i s VAL 37 Cb -0.29 -1.49 0.00 0.00 0.00 0.00 0.00 36.38 34.60 1a2i s VAL 37 CO 0.34 0.32 0.00 -3.20 0.00 0.00 0.00 175.10 172.56 1a2i n ASN 38 N 4.77 -0.52 0.00 3.32 5.15 -1.26 -2.61 115.26 124.12 1a2i n ASN 38 Ca -0.15 0.00 0.00 0.00 -0.60 0.00 0.00 54.58 53.83 1a2i n ASN 38 Cb 0.49 -0.09 0.00 0.00 -0.53 0.00 0.00 39.78 39.65 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 -2.17 0.50 3.87 8.20 0.00 -1.26 -5.07 105.19 109.26 1a2i n GLY 39 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.92 3.18 -0.18 1.61 -2.85 -1.07 -5.06 119.74 114.44 1a2i s LYS 40 Ca 0.00 -0.68 -0.01 0.00 -1.00 0.00 0.00 55.97 54.28 1a2i s LYS 40 Cb 0.00 -2.83 0.05 0.00 -2.06 0.00 0.00 37.83 32.99 1a2i s LYS 40 CO 0.00 0.53 -0.03 -1.21 0.10 0.00 0.00 175.35 174.74 1a2i s GLU 41 N -2.98 1.21 0.02 1.78 2.02 -1.26 -1.83 118.70 117.66 1a2i s GLU 41 Ca 0.33 -0.55 0.00 0.00 0.02 0.00 0.00 54.97 54.76 1a2i s GLU 41 Cb -0.11 -2.10 -0.02 0.00 0.10 0.00 0.00 34.13 32.00 1a2i s GLU 41 CO 0.26 -0.52 -0.03 -0.51 0.02 0.00 0.00 175.26 174.48 1a2i s ASP 42 N 1.67 0.29 -0.81 -0.19 1.11 -1.26 -5.10 116.67 112.38 1a2i s ASP 42 Ca -0.01 -0.51 -0.24 0.00 0.18 0.00 0.00 52.55 51.96 1a2i s ASP 42 Cb -0.16 0.10 0.05 0.00 1.07 0.00 0.00 42.92 43.98 1a2i s ASP 42 CO -0.07 -0.30 1.23 -0.31 1.18 0.00 0.00 175.17 176.90 1a2i s TYR 43 N -1.51 2.51 0.40 4.23 2.02 -1.26 -4.97 117.35 118.77 1a2i s TYR 43 Ca -0.15 -0.49 0.04 0.00 -0.37 0.00 0.00 57.07 56.10 1a2i s TYR 43 Cb -0.10 -4.53 -0.04 0.00 -0.40 0.00 0.00 41.96 36.89 1a2i s TYR 43 CO -0.01 -1.89 0.07 1.03 -1.57 0.00 0.00 175.55 173.18 1a2i s ARG 44 N 4.87 1.89 0.05 -0.62 0.52 -1.26 -5.13 118.95 119.26 1a2i s ARG 44 Ca 0.34 -2.12 -0.22 0.00 -0.52 0.00 0.00 55.73 53.21 1a2i s ARG 44 Cb -0.08 -1.00 -0.06 0.00 0.52 0.00 0.00 34.95 34.33 1a2i s ARG 44 CO 0.06 -0.31 0.65 0.15 0.02 0.00 0.00 175.30 175.87 1a2i s LYS 45 N -3.81 4.37 0.10 3.54 3.01 -1.26 -4.97 119.74 120.71 1a2i s LYS 45 Ca 0.26 0.87 -0.24 0.00 -1.01 0.00 0.00 55.97 55.85 1a2i s LYS 45 Cb 0.05 -3.31 -0.13 0.00 -1.01 0.00 0.00 37.83 33.43 1a2i s LYS 45 CO 0.13 0.44 1.71 0.00 0.51 0.00 0.00 175.35 178.14 1a2i n GLY 47 N -1.20 3.02 3.76 0.00 0.00 -1.26 -2.72 105.19 106.80 1a2i n GLY 47 Ca -0.07 -1.11 -0.37 0.00 0.00 0.00 0.00 46.02 44.46 1a2i n GLY 47 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1a2i s THR 48 N 1.58 5.20 -0.49 2.61 2.01 -1.02 -4.92 115.64 120.61 1a2i s THR 48 Ca 0.59 0.75 -0.29 0.00 0.31 0.00 0.00 61.69 63.04 1a2i s THR 48 Cb 0.25 -3.70 -0.10 0.00 0.01 0.00 0.00 72.50 68.95 1a2i s THR 48 CO -0.01 0.43 2.37 0.00 -0.69 0.00 0.00 174.62 176.72 1a2i n ALA 49 N 3.03 0.96 0.00 7.40 0.00 -1.26 0.95 120.51 131.59 1a2i n ALA 49 Ca -0.11 -0.51 0.00 0.00 0.00 0.00 0.00 53.44 52.81 1a2i n ALA 49 Cb 0.52 -2.86 0.00 0.00 0.00 0.00 0.00 19.45 17.11 1a2i n ALA 49 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1a2i n GLY 50 N 6.17 1.48 0.00 0.00 0.00 -1.26 -5.03 105.19 106.56 1a2i n GLY 50 Ca 0.41 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.43 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 3.96 -3.48 0.00 8.25 -1.10 -4.80 115.22 118.05 1a2i n HIS 52 Ca 0.00 -3.32 -0.27 0.00 -0.26 0.00 0.00 57.72 53.87 1a2i n HIS 52 Cb 0.00 -1.53 -0.10 0.00 1.12 0.00 0.00 29.99 29.48 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 2.17 0.38 -0.08 0.41 2.03 -1.23 -4.47 116.55 115.77 1a2i n ASP 53 Ca 0.25 -2.60 -0.09 0.00 0.52 0.00 0.00 54.79 52.87 1a2i n ASP 53 Cb 0.37 -0.60 -0.09 0.00 -0.72 0.00 0.00 41.12 40.07 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 2.49 2.21 -3.29 1.67 3.41 -1.21 -4.91 113.62 113.98 1a2i n SER 54 Ca 0.27 -0.05 -0.23 0.00 -0.26 0.00 0.00 58.87 58.61 1a2i n SER 54 Cb 0.46 0.26 0.00 0.00 -0.26 0.00 0.00 64.21 64.67 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 -2.76 -3.62 -0.04 4.33 2.81 -1.26 -4.80 117.12 111.78 1a2i n MET 55 Ca -0.26 0.55 -0.05 0.00 -1.81 0.00 0.00 57.70 56.13 1a2i n MET 55 Cb 0.88 -5.28 -0.07 0.00 -0.71 0.00 0.00 33.22 28.04 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 -2.32 2.89 0.00 7.83 -0.08 -1.26 -5.00 116.55 118.62 1a2i n ASP 56 Ca -0.03 -0.01 0.00 0.00 -1.51 0.00 0.00 54.79 53.24 1a2i n ASP 56 Cb 0.56 0.61 0.00 0.00 2.34 0.00 0.00 41.12 44.62 1a2i n ASP 56 CO 0.00 0.00 0.00 1.17 0.12 0.00 0.00 177.20 178.49 1a2i n LYS 57 N -2.38 0.00 -2.03 -0.67 0.00 -1.26 -4.45 118.16 107.36 1a2i n LYS 57 Ca -0.15 0.00 -0.41 0.00 0.00 0.00 0.00 58.31 57.75 1a2i n LYS 57 Cb 0.77 0.00 -0.00 0.00 0.00 0.00 0.00 35.03 35.80 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 4.08 0.07 1.64 3.00 -1.26 -4.07 118.16 121.63 1a2i n LYS 58 Ca 0.00 -3.32 0.00 0.00 -0.00 0.00 0.00 58.31 54.99 1a2i n LYS 58 Cb 0.00 -2.78 0.00 0.00 0.00 0.00 0.00 35.03 32.25 1a2i n LYS 58 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1a2i n ASP 59 N 2.86 0.04 0.00 3.14 2.03 -1.26 -5.13 116.55 118.23 1a2i n ASP 59 Ca 0.55 0.24 0.00 0.00 0.52 0.00 0.00 54.79 56.11 1a2i n ASP 59 Cb 0.29 0.15 0.00 0.00 -0.72 0.00 0.00 41.12 40.84 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 -3.11 0.00 0.00 -0.67 4.01 -1.26 -4.89 118.16 112.25 1a2i n LYS 60 Ca 0.00 0.00 0.00 0.00 -0.51 0.00 0.00 58.31 57.80 1a2i n LYS 60 Cb 0.05 0.00 0.00 0.00 -0.51 0.00 0.00 35.03 34.57 1a2i n LYS 60 CO 0.00 0.00 0.00 0.43 -1.11 0.00 0.00 177.40 176.72 1a2i n SER 61 N 2.58 0.00 0.00 4.39 7.64 -1.26 -2.70 113.62 124.27 1a2i n SER 61 Ca 0.00 0.00 0.00 0.00 1.01 0.00 0.00 58.87 59.88 1a2i n SER 61 Cb 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.20 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 0.01 0.00 0.31 -0.43 0.00 -1.26 -4.92 120.51 114.22 1a2i n ALA 62 Ca 0.00 0.00 0.20 0.00 0.00 0.00 0.00 53.44 53.64 1a2i n ALA 62 Cb 0.00 0.00 0.97 0.00 0.00 0.00 0.00 19.45 20.42 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 -5.89 0.00 1.57 -1.87 -3.41 116.57 106.97 1a2i h LYS 63 Ca 0.00 0.00 -0.50 0.00 -1.87 0.00 0.00 60.65 58.28 1a2i h LYS 63 Cb 0.00 0.00 -0.02 0.00 0.08 0.00 0.00 32.23 32.29 1a2i h LYS 63 CO 0.00 0.00 1.44 0.20 -0.57 0.00 0.00 179.45 180.52 1a2i s GLY 64 N -4.16 0.05 0.19 3.86 0.00 -1.10 -3.35 107.32 102.80 1a2i s GLY 64 Ca -0.02 -0.35 -0.12 0.00 0.00 0.00 0.00 44.72 44.23 1a2i s GLY 64 CO 0.47 3.64 1.85 -1.82 0.00 0.00 0.00 173.10 177.25 1a2i h TYR 65 N 16.25 0.78 0.00 1.90 3.20 -1.79 0.26 116.97 137.57 1a2i h TYR 65 Ca -0.26 0.02 0.00 0.00 3.14 0.00 0.00 58.73 61.63 1a2i h TYR 65 Cb 1.20 -0.26 0.00 0.00 1.54 0.00 0.00 36.73 39.21 1a2i h TYR 65 CO 1.01 0.48 0.00 0.98 -1.64 0.00 0.00 178.16 178.99 1a2i n TYR 66 N -4.66 0.00 -0.02 -3.82 4.19 -1.26 -2.24 117.16 109.35 1a2i n TYR 66 Ca 0.05 0.00 0.09 0.00 3.31 0.00 0.00 57.90 61.35 1a2i n TYR 66 Cb 0.03 -0.00 -0.17 0.00 0.49 0.00 0.00 39.34 39.69 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 0.02 0.16 2.98 -0.00 0.02 -3.81 115.22 113.58 1a2i n HIS 67 Ca 0.19 0.00 0.11 0.00 0.46 0.00 0.00 57.72 58.48 1a2i n HIS 67 Cb 0.09 -0.55 0.27 0.00 -0.12 0.00 0.00 29.99 29.68 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 -2.31 0.71 0.10 3.57 0.24 -0.81 -2.23 118.33 117.60 1a2i n VAL 68 Ca -0.06 -0.79 0.02 0.00 -2.04 0.00 0.00 64.34 61.47 1a2i n VAL 68 Cb 0.62 0.58 -0.03 0.00 -1.47 0.00 0.00 33.84 33.54 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 1.33 2.73 0.07 7.34 2.81 -1.19 -3.78 117.12 126.43 1a2i n MET 69 Ca 0.20 -0.02 0.00 0.00 -1.81 0.00 0.00 57.70 56.07 1a2i n MET 69 Cb 0.54 -0.92 0.00 0.00 -0.71 0.00 0.00 33.22 32.14 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 -1.39 -1.05 -1.60 2.03 8.25 -1.25 -2.73 115.22 117.47 1a2i n HIS 70 Ca -0.00 0.19 -0.63 0.00 -0.26 0.00 0.00 57.72 57.02 1a2i n HIS 70 Cb 0.10 0.33 -0.09 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 -3.18 0.71 -0.03 0.41 2.03 -0.95 -3.93 116.55 111.62 1a2i n ASP 71 Ca 0.00 1.14 -0.11 0.00 0.52 0.00 0.00 54.79 56.34 1a2i n ASP 71 Cb 0.00 -0.87 -0.14 0.00 -0.72 0.00 0.00 41.12 39.39 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 2.94 0.66 -1.27 -0.67 4.01 -1.26 -4.55 118.16 118.02 1a2i n LYS 72 Ca 0.26 0.25 -0.41 0.00 -0.51 0.00 0.00 58.31 57.90 1a2i n LYS 72 Cb -0.01 -1.74 -0.06 0.00 -0.51 0.00 0.00 35.03 32.72 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 -3.10 2.56 -4.13 4.39 3.02 -1.26 -4.78 115.26 111.96 1a2i n ASN 73 Ca -0.22 -2.68 -0.12 0.00 -0.03 0.00 0.00 54.58 51.53 1a2i n ASN 73 Cb 1.06 -1.19 -0.11 0.00 -0.61 0.00 0.00 39.78 38.94 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 5.93 0.64 0.42 3.41 -4.23 -1.26 -5.02 115.64 115.52 1a2i s THR 74 Ca 0.59 -1.60 0.27 0.00 -1.18 0.00 0.00 61.69 59.77 1a2i s THR 74 Cb 0.12 -1.27 0.29 0.00 1.34 0.00 0.00 72.50 72.99 1a2i s THR 74 CO 0.13 -0.68 2.07 0.50 -0.54 0.00 0.00 174.62 176.10 1a2i h LYS 75 N 3.57 0.00 -6.24 3.99 3.64 -1.95 -3.43 116.57 116.15 1a2i h LYS 75 Ca -0.36 0.00 -0.59 0.00 -1.27 0.00 0.00 60.65 58.43 1a2i h LYS 75 Cb 1.18 0.00 -0.12 0.00 -0.41 0.00 0.00 32.23 32.88 1a2i h LYS 75 CO 0.55 0.12 -0.71 -0.06 -2.27 0.00 0.00 179.45 177.08 1a2i s PHE 76 N -4.23 2.50 0.05 1.91 0.08 -1.26 -5.09 117.98 111.94 1a2i s PHE 76 Ca -0.03 -0.27 -0.31 0.00 0.12 0.00 0.00 56.93 56.44 1a2i s PHE 76 Cb 0.13 -1.11 -0.07 0.00 -0.57 0.00 0.00 43.02 41.40 1a2i s PHE 76 CO 0.59 0.65 1.53 0.15 -0.10 0.00 0.00 175.22 178.04 1a2i s LYS 77 N -3.49 4.24 0.33 0.44 -0.14 -1.26 -4.98 119.74 114.88 1a2i s LYS 77 Ca 0.30 2.17 0.02 0.00 -1.36 0.00 0.00 55.97 57.10 1a2i s LYS 77 Cb -0.06 -3.54 -0.03 0.00 -1.68 0.00 0.00 37.83 32.52 1a2i s LYS 77 CO 0.17 -0.64 0.51 -1.54 -0.76 0.00 0.00 175.35 173.09 1a2i s SER 78 N 2.03 6.24 0.04 2.83 1.04 -1.26 -4.85 113.70 119.77 1a2i s SER 78 Ca 0.69 0.30 -0.13 0.00 0.48 0.00 0.00 55.95 57.29 1a2i s SER 78 Cb -0.36 -1.90 -0.05 0.00 0.10 0.00 0.00 66.02 63.81 1a2i s SER 78 CO 0.30 -0.28 1.21 0.00 0.98 0.00 0.00 173.24 175.44 1a2i h VAL 80 N -0.22 1.23 0.00 0.00 2.07 -1.73 -0.31 116.25 117.29 1a2i h VAL 80 Ca 0.01 -0.82 0.02 0.00 0.82 0.00 0.00 66.70 66.74 1a2i h VAL 80 Cb 0.26 0.60 -0.06 0.00 -1.52 0.00 0.00 31.29 30.57 1a2i h VAL 80 CO -0.17 0.31 -0.50 1.23 0.02 0.00 0.00 177.57 178.47 1a2i h GLY 81 N 1.01 -1.00 0.92 2.17 0.00 -1.38 1.64 103.07 106.43 1a2i h GLY 81 Ca 0.19 0.61 -0.02 0.00 0.00 0.00 0.00 47.33 48.11 1a2i h GLY 81 CO -0.01 -0.24 0.12 0.00 0.00 0.00 0.00 176.54 176.41 1a2i h HIS 83 N 0.39 0.45 -0.81 0.00 3.86 -0.30 0.49 115.15 119.23 1a2i h HIS 83 Ca 0.11 0.03 0.07 0.00 -1.16 0.00 0.00 60.37 59.42 1a2i h HIS 83 Cb 0.22 -0.09 -0.05 0.00 1.06 0.00 0.00 27.41 28.55 1a2i h HIS 83 CO 0.00 0.07 0.53 0.28 0.86 0.00 0.00 177.93 179.68 1a2i h VAL 84 N 0.42 1.03 -0.03 2.45 2.07 0.28 1.59 116.25 124.06 1a2i h VAL 84 Ca 0.37 -0.30 -0.18 0.00 0.82 0.00 0.00 66.70 67.42 1a2i h VAL 84 Cb 0.52 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 30.37 1a2i h VAL 84 CO -0.37 0.16 -0.76 -0.33 0.02 0.00 0.00 177.57 176.29 1a2i h GLU 85 N 0.86 0.21 0.05 1.57 4.39 0.08 0.18 114.58 121.92 1a2i h GLU 85 Ca 0.35 -0.19 -0.00 0.00 0.34 0.00 0.00 59.36 59.86 1a2i h GLU 85 Cb 0.27 0.05 0.00 0.00 -0.10 0.00 0.00 28.75 28.96 1a2i h GLU 85 CO -0.13 0.87 -0.02 0.28 -1.16 0.00 0.00 179.01 178.85 1a2i h VAL 86 N 0.13 1.24 0.00 3.13 2.07 0.18 -3.15 116.25 119.85 1a2i h VAL 86 Ca -0.03 -1.62 0.00 0.00 0.82 0.00 0.00 66.70 65.87 1a2i h VAL 86 Cb 1.34 2.21 0.00 0.00 -1.52 0.00 0.00 31.29 33.32 1a2i h VAL 86 CO 0.12 0.37 0.00 0.00 0.02 0.00 0.00 177.57 178.08 1a2i n ALA 87 N -2.57 1.73 -1.42 1.67 0.00 0.52 -4.83 120.51 115.62 1a2i n ALA 87 Ca -0.08 -0.02 -0.56 0.00 0.00 0.00 0.00 53.44 52.78 1a2i n ALA 87 Cb 0.32 -1.30 -0.09 0.00 0.00 0.00 0.00 19.45 18.39 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 0.15 0.13 3.18 0.00 0.00 0.62 -2.47 105.19 106.79 1a2i n GLY 88 Ca 0.03 0.86 -0.00 0.00 0.00 0.00 0.00 46.02 46.91 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 3.71 -2.02 0.00 4.61 0.00 -1.26 -4.88 120.51 120.67 1a2i n ALA 89 Ca 0.28 0.01 0.00 0.00 0.00 0.00 0.00 53.44 53.73 1a2i n ALA 89 Cb -0.05 -0.51 0.00 0.00 0.00 0.00 0.00 19.45 18.89 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 1.28 0.00 -0.33 0.00 -0.08 -1.03 -5.15 116.55 111.25 1a2i n ASP 90 Ca -0.00 0.00 0.00 0.00 -1.51 0.00 0.00 54.79 53.28 1a2i n ASP 90 Cb 0.49 0.12 0.00 0.00 2.34 0.00 0.00 41.12 44.07 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 -1.63 -1.17 0.00 -1.67 0.00 -1.26 -4.79 120.51 110.00 1a2i n ALA 91 Ca 0.00 0.10 0.00 0.00 0.00 0.00 0.00 53.44 53.54 1a2i n ALA 91 Cb 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 19.45 18.76 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 -1.37 0.00 -0.03 0.00 0.00 -1.26 -4.52 120.51 113.33 1a2i n ALA 92 Ca 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 53.44 53.27 1a2i n ALA 92 Cb 0.05 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.44 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 0.79 0.00 0.00 1.79 -1.90 -0.66 116.57 116.59 1a2i h LYS 93 Ca 0.00 -0.62 0.00 0.00 -2.18 0.00 0.00 60.65 57.85 1a2i h LYS 93 Cb 0.00 0.12 0.00 0.00 -1.58 0.00 0.00 32.23 30.77 1a2i h LYS 93 CO 0.00 1.23 0.00 1.63 -1.08 0.00 0.00 179.45 181.23 1a2i n LYS 94 N -3.94 0.06 0.00 3.15 5.02 -1.26 0.30 118.16 121.49 1a2i n LYS 94 Ca -0.07 0.46 0.05 0.00 -2.02 0.00 0.00 58.31 56.73 1a2i n LYS 94 Cb 0.73 -1.66 -0.02 0.00 -0.02 0.00 0.00 35.03 34.06 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 -1.79 2.74 0.00 1.97 4.81 -0.98 -2.14 118.16 122.78 1a2i n LYS 95 Ca 0.01 -0.39 0.00 0.00 -0.87 0.00 0.00 58.31 57.06 1a2i n LYS 95 Cb 0.08 -1.03 0.00 0.00 0.02 0.00 0.00 35.03 34.11 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 -0.60 1.25 0.00 3.14 9.92 0.78 -4.03 116.55 127.02 1a2i n ASP 96 Ca 0.03 -1.42 0.00 0.00 -0.53 0.00 0.00 54.79 52.87 1a2i n ASP 96 Cb 0.18 0.00 0.00 0.00 -0.64 0.00 0.00 41.12 40.66 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 -0.21 0.24 -0.45 0.64 4.77 0.88 -3.10 117.00 119.77 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 0.17 0.00 0.08 0.00 -2.33 0.00 0.00 43.42 41.34 1a2i n LEU 97 CO 0.00 -0.12 0.50 0.35 -1.33 0.00 0.00 177.39 176.79 1a2i n THR 98 N -2.72 0.51 -1.67 -5.08 -2.24 -1.21 -4.79 114.28 97.09 1a2i n THR 98 Ca 0.00 -0.76 -0.38 0.00 -2.27 0.00 0.00 64.05 60.65 1a2i n THR 98 Cb 0.31 0.84 0.05 0.00 -2.10 0.00 0.00 70.33 69.43 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 0.42 0.11 0.07 3.38 0.00 -0.91 -4.90 105.19 103.38 1a2i n GLY 99 Ca 0.08 -0.11 -0.08 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.11 1.67 -0.45 0.00 2.36 -1.26 -4.53 119.74 115.42 1a2i s LYS 101 Ca -0.15 -0.80 -0.03 0.00 -2.55 0.00 0.00 55.97 52.44 1a2i s LYS 101 Cb 0.02 -1.65 0.00 0.00 -1.05 0.00 0.00 37.83 35.15 1a2i s LYS 101 CO 0.30 0.45 0.39 1.63 1.55 0.00 0.00 175.35 179.67 1a2i n LYS 102 N 2.40 -2.63 -2.97 4.03 5.02 -1.11 -5.00 118.16 117.90 1a2i n LYS 102 Ca -0.16 0.28 -0.13 0.00 -2.02 0.00 0.00 58.31 56.28 1a2i n LYS 102 Cb 0.53 -3.63 -0.02 0.00 -0.02 0.00 0.00 35.03 31.89 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 -0.11 2.40 0.11 4.39 3.41 0.35 -4.78 113.62 119.39 1a2i n SER 103 Ca -0.00 -1.90 -0.03 0.00 -0.26 0.00 0.00 58.87 56.68 1a2i n SER 103 Cb 0.52 0.11 0.08 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 -1.78 -3.35 116.57 117.56 1a2i h LYS 104 Ca -0.17 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.30 1a2i h LYS 104 Cb 0.53 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.18 1a2i h LYS 104 CO 0.28 0.73 -0.07 0.00 -1.08 0.00 0.00 179.45 179.31 1a2i s HIS 106 N -1.36 3.54 0.00 0.00 3.76 -1.26 -4.58 115.29 115.39 1a2i s HIS 106 Ca -0.02 0.47 0.00 0.00 -0.15 0.00 0.00 55.06 55.36 1a2i s HIS 106 Cb 0.00 -1.97 0.00 0.00 1.11 0.00 0.00 32.58 31.72 1a2i s HIS 106 CO 0.03 0.64 0.32 0.39 -0.85 0.00 0.00 174.74 175.27